Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T43332 | Target Info | |||
| Target Name | Coagulation factor VII (F7) | ||||
| Synonyms | Serum prothrombin conversion accelerator; SPCA; Proconvertin; Eptacog alfa | ||||
| Target Type | Successful Target | ||||
| Gene Name | F7 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Benzamidine | Ligand Info | |||||
| Structure Description | Cofactor-and substrate-assisted activation of factor VIIa | PDB:1KLI | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [1] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Beta-D-Glucose | Ligand Info | |||||
| Structure Description | Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) Domains of Vitamin K-Dependent Clotting Factors At Physiological Ca2+ | PDB:3TH2 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [2] |
| PDB Sequence |
ANAFLLRPGS
12 LRCKQCSFAR28 IFKDARTKLF40 WISYSDGDQC50 ASSPCQNGGS60 CKDQLQSYIC 70 FCLPAFEGRN80 CETHKDDQLI90 CVNENGGCEQ100 YCSDHTGTKR110 SCRCHEGYSL 120 LADGVSCTPT130 VEYPCGKIPI140 LE
|
|||||
|
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Aminomethylcyclohexane | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with cyclohexylmethanamine | PDB:5PAA | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [3] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AMC or .AMC2 or .AMC3 or :3AMC;style chemicals stick;color identity;select .C:253 or .C:398 or .C:399 or .C:400 or .C:401 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:427 or .C:428 or .C:435 or .C:436; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: PPACK | Ligand Info | |||||
| Structure Description | Crystal structure of DFPR-VIIa/sTF | PDB:2FIR | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0G7 or .0G72 or .0G73 or :30G7;style chemicals stick;color identity;select .H:42 or .H:57 or .H:58 or .H:97 or .H:98 or .H:99 or .H:170I or .H:170H or .H:170G or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.678
HIS57
1.815
CYS58
4.756
GLY97
4.644
THR98
3.840
THR99
4.485
PRO170I
3.319
SER170H
3.531
ASP170G
3.920
ASP189
2.762
SER190
2.905
CYS191
3.687
LYS192
3.088
GLY193
2.973
|
|||||
| Ligand Name: Beta-L-fucose | Ligand Info | |||||
| Structure Description | Crystal Structure of tissue factor-factor VIIa complex | PDB:1J9C | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [5] |
| PDB Sequence |
DQCASSPCQN
57 GGSCKDQLQS67 YICFCLPAFE77 GRNCETHKDD87 QLICVNENGG97 CEQYCSDHTG 107 TKRSCRCHEG117 YSLLADGVSC127 TPTVEYPCGK137 IPILE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FUL or .FUL2 or .FUL3 or :3FUL;style chemicals stick;color identity;select .L:58 or .L:59 or .L:60 or .L:71 or .L:72 or .L:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Gamma-Carboxy-Glutamic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of the super-active FVIIa variant VYT in complex with tissue factor | PDB:6R2W | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [6] |
| PDB Sequence |
ANAFLLRPGS
12 LRCKQCSFAR28 IFKDARTKLF40 WISYSDGDQC50 ASSPCQNGGS60 CKDQLQSYIC 70 FCLPAFEGRN80 CETHKDDQLI90 CVNENGGCEQ100 YCSDHTGTKR110 SCRCHEGYSL 120 LADGVSCTPT130 VEYPCGKIPI140 LEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CGU or .CGU2 or .CGU3 or :3CGU;style chemicals stick;color identity;select .L:1 or .L:2 or .L:3 or .L:4 or .L:5 or .L:8 or .L:9 or .L:10 or .L:11 or .L:12 or .L:13 or .L:15 or .L:17 or .L:18 or .L:21 or .L:22 or .L:23 or .L:24 or .L:27 or .L:28 or .L:30 or .L:31 or .L:32 or .L:33 or .L:34 or .L:36 or .L:37 or .L:38 or .L:39 or .L:40 or .L:44; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA1
1.882
ASN2
2.144
ALA3
2.769
PHE4
3.079
LEU5
1.329
LEU8
1.326
ARG9
2.030
PRO10
4.859
GLY11
2.538
SER12
2.052
LEU13
1.330
ARG15
1.327
CYS17
1.332
LYS18
1.330
GLN21
1.323
CYS22
2.120
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Uridine-5'-Diphosphate | Ligand Info | |||||
| Structure Description | human POGLUT1 in complex with Factor VII EGF1 and UDP | PDB:5L0S | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [7] |
| PDB Sequence |
GDQCASSPCQ
56 NGGSCKDQLQ66 SYICFCLPAF76 EGRNCETHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UDP or .UDP2 or .UDP3 or :3UDP;style chemicals stick;color identity;select .B:51 or .B:52 or .B:53; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r)-2-Hydroxy-N-[[3-[5-Hydroxy-4-(1h-Pyrrolo[3,2-C]pyridin-2-Yl)pyrazol-1-Yl]phenyl]methyl]-3-Methylbutanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with (2R)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-methylbutanamide;hydrobromide | PDB:5PAG | ||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | No | [8] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSNITEYMFC389 AGYSDGSKDS399 CKGDSGGPHA409 THYRGTWYLT419 GIVSWGQGCA 429 TVGHFGVYTR439 VSQYIEWLQK449 LMRSEPRPGV459 LLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7YJ or .7YJ2 or .7YJ3 or :37YJ;style chemicals stick;color identity;select .B:237 or .B:238 or .B:253 or .B:254 or .B:256 or .B:257 or .B:398 or .B:399 or .B:400 or .B:401 or .B:402 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:427 or .B:428; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(2,6-Difluorophenyl)-3-[[3-[5-Hydroxy-4-(1h-Pyrrolo[3,2-C]pyridin-2-Yl)pyrazol-1-Yl]phenyl]methyl]urea | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea | PDB:5PAX | ||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | No | [9] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ZP or .7ZP2 or .7ZP3 or :37ZP;style chemicals stick;color identity;select .C:237 or .C:238 or .C:253 or .C:254 or .C:255 or .C:256 or .C:257 or .C:296 or .C:297 or .C:398 or .C:399 or .C:400 or .C:401 or .C:402 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:427 or .C:428; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU237
3.669
CYS238
3.726
HIS253
2.632
CYS254
3.537
PHE255
4.883
ASP256
2.525
LYS257
3.343
PRO296
3.758
GLY297
3.216
ASP398
4.860
SER399
3.715
|
|||||
| Ligand Name: (2s)-2,3-Dihydroxy-N-[[3-[5-Hydroxy-4-(1h-Pyrrolo[3,2-C]pyridin-2-Yl)pyrazol-1-Yl]phenyl]methyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide;hydrobromide | PDB:5PAO | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [10] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRNITEYMF388 CAGYSDGSKD398 SCKGDSGGPH408 ATHYRGTWYL418 TGIVSWGGCA 429 TVGHFGVYTR439 VSQYIEWLQK449 LMRSEPRPGV459 LLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7Z7 or .7Z72 or .7Z73 or :37Z7;style chemicals stick;color identity;select .C:237 or .C:238 or .C:253 or .C:254 or .C:256 or .C:257 or .C:398 or .C:399 or .C:400 or .C:401 or .C:402 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:427 or .C:428; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(6-Aminopyridin-3-Yl)-5-Hydroxy-1-Phenylpyrazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with N-(6-aminopyridin-3-yl)-5-hydroxy-1-phenylpyrazole-4-carboxamide | PDB:5PAV | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [11] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRPNITEYM387 FCAGYSDGSK397 DSCKGDSGGP407 HATHYRGTWY417 LTGIVSWGQG 427 CATVGHFGVY437 TRVSQYIEWL447 QKLMRSEPRP457 GVLLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ZM or .7ZM2 or .7ZM3 or :37ZM;style chemicals stick;color identity;select .C:237 or .C:238 or .C:253 or .C:254 or .C:255 or .C:257 or .C:398 or .C:399 or .C:400 or .C:401 or .C:402 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:427 or .C:428 or .C:435 or .C:436; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU237
3.954
CYS238
3.842
HIS253
2.755
CYS254
3.624
PHE255
4.954
LYS257
3.759
ASP398
3.561
SER399
3.180
CYS400
3.565
LYS401
2.688
|
|||||
| Ligand Name: (2s)-2-Hydroxy-N-[[3-[5-Hydroxy-4-(1h-Pyrrolo[3,2-C]pyridin-2-Yl)pyrazol-1-Yl]phenyl]methyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide | PDB:5PAE | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [12] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRNITEYMF388 CAGYSDGSKD398 SCKGDSGGPH408 ATHYRGTWYL418 TGIVSWGGCA 429 TVGHFGVYTR439 VSQYIEWLQK449 LMRSEPRPGV459 LLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7YA or .7YA2 or .7YA3 or :37YA;style chemicals stick;color identity;select .B:237 or .B:238 or .B:253 or .B:254 or .B:255 or .B:256 or .B:257 or .B:398 or .B:399 or .B:400 or .B:401 or .B:402 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:427 or .B:428; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Phenyl-4-(1h-Pyrrolo[3,2-C]pyridin-2-Yl)-1h-Pyrazol-5-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with 2-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-3-ol | PDB:5PB2 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [13] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9RP or .9RP2 or .9RP3 or :39RP;style chemicals stick;color identity;select .C:237 or .C:238 or .C:253 or .C:254 or .C:255 or .C:256 or .C:257 or .C:398 or .C:399 or .C:400 or .C:401 or .C:402 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:427 or .C:428; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2s)-2-Hydroxy-N-[[3-[5-Hydroxy-4-(1h-Pyrrolo[3,2-C]pyridin-2-Yl)pyrazol-1-Yl]phenyl]methyl]-3-Phenylpropanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanamide | PDB:5PAS | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [14] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ZD or .7ZD2 or .7ZD3 or :37ZD;style chemicals stick;color identity;select .C:237 or .C:238 or .C:253 or .C:254 or .C:256 or .C:257 or .C:294 or .C:297 or .C:298 or .C:299 or .C:302 or .C:398 or .C:399 or .C:400 or .C:401 or .C:402 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:427 or .C:428; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU237
3.675
CYS238
3.675
HIS253
2.712
CYS254
3.791
ASP256
2.639
LYS257
3.203
TYR294
3.677
GLY297
3.791
THR298
3.702
THR299
4.054
ASP302
4.667
ASP398
4.576
|
|||||
| Ligand Name: 5-Hydroxy-N-(4-Oxo-3h-Quinazolin-6-Yl)-1-[3-[(Phenylcarbamoylamino)methyl]phenyl]pyrazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | human factor VIIa in complex with 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide at 1.50A | PDB:5PAC | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [15] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSNITEYMFC389 AGYSDGSKDS399 CKGDSGGPHA409 THYRGTWYLT419 GIVSWGQGCA 429 TVGHFGVYTR439 VSQYIEWLQK449 LMRSEPRPGV459 LLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7Y7 or .7Y72 or .7Y73 or :37Y7;style chemicals stick;color identity;select .B:237 or .B:238 or .B:253 or .B:254 or .B:256 or .B:257 or .B:296 or .B:297 or .B:398 or .B:399 or .B:400 or .B:401 or .B:402 or .B:403 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:426 or .B:427 or .B:428 or .B:434 or .B:435 or .B:436; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU237
3.715
CYS238
3.726
HIS253
2.762
CYS254
3.693
ASP256
2.631
LYS257
3.528
PRO296
4.046
GLY297
3.309
ASP398
3.261
SER399
2.730
CYS400
3.234
LYS401
3.578
GLY402
4.832
|
|||||
| Ligand Name: N-(2-Amino-1h-Benzimidazol-5-Yl)-2-[3-[(2-Amino-2-Oxoethyl)-Methylsulfonylamino]-5-Chlorophenyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide;2,2,2-trifluoroacetic acid | PDB:5PAF | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [16] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7LR or .7LR2 or .7LR3 or :37LR;style chemicals stick;color identity;select .B:253 or .B:256 or .B:257 or .B:294 or .B:297 or .B:298 or .B:299 or .B:302 or .B:398 or .B:399 or .B:400 or .B:401 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:426 or .B:427 or .B:428 or .B:429 or .B:434 or .B:435; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS253
3.335
ASP256
2.766
LYS257
3.783
TYR294
4.380
GLY297
3.172
THR298
3.716
THR299
3.771
ASP302
3.285
ASP398
2.771
SER399
2.795
CYS400
3.454
LYS401
3.880
|
|||||
| Ligand Name: Trifluoroacetic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide;2,2,2-trifluoroacetic acid | PDB:5PAF | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [16] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TFA or .TFA2 or .TFA3 or :3TFA;style chemicals stick;color identity;select .B:300 or .B:301 or .B:384 or .B:385 or .B:386; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{2-[(1-Aminoisoquinolin-6-Yl)carbamoyl]-6-Methoxypyridin-3-Yl}-5-{[(2s)-1-Hydroxy-3,3-Dimethylbutan-2-Yl]carbamoyl}benzoic Acid | Ligand Info | |||||
| Structure Description | Structure of factor VIIA in complex with the inhibitor 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid | PDB:4JZE | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [17] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1NK or .1NK2 or .1NK3 or :31NK;style chemicals stick;color identity;select .H:40 or .H:41 or .H:42 or .H:57 or .H:58 or .H:98 or .H:99 or .H:102 or .H:143 or .H:151 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN40
3.742
LEU41
3.979
CYS42
4.041
HIS57
2.701
CYS58
4.713
THR98
4.245
THR99
4.029
ASP102
4.141
GLN143
4.451
THR151
3.679
ASP189
2.744
SER190
2.935
CYS191
4.252
LYS192
3.315
|
|||||
| Ligand Name: Benzylamine | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with phenylmethanamine;hydrochloride | PDB:5PA9 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [18] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ABN or .ABN2 or .ABN3 or :3ABN;style chemicals stick;color identity;select .C:398 or .C:399 or .C:400 or .C:401 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:427 or .C:428 or .C:435 or .C:436 or .C:437; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-Amino-1h-Benzimidazol-5-Yl)-2-[3-[(2-Amino-2-Oxoethyl)-Methylsulfonylamino]phenyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]phenyl]acetamide;2,2,2-trifluoroacetic acid | PDB:5PAU | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [19] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ZJ or .7ZJ2 or .7ZJ3 or :37ZJ;style chemicals stick;color identity;select .C:253 or .C:256 or .C:257 or .C:297 or .C:298 or .C:299 or .C:302 or .C:398 or .C:399 or .C:400 or .C:401 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:426 or .C:427 or .C:428 or .C:429 or .C:434 or .C:435; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS253
3.228
ASP256
2.899
LYS257
3.857
GLY297
2.898
THR298
3.854
THR299
4.250
ASP302
4.538
ASP398
2.028
SER399
2.966
CYS400
3.711
LYS401
3.952
|
|||||
| Ligand Name: N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide;hydrochloride | PDB:5PAK | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [20] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7YP or .7YP2 or .7YP3 or :37YP;style chemicals stick;color identity;select .C:253 or .C:297 or .C:298 or .C:299 or .C:302 or .C:381 or .C:398 or .C:399 or .C:400 or .C:401 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:426 or .C:427 or .C:428 or .C:435 or .C:436 or .C:437; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS253
3.375
GLY297
3.784
THR298
3.498
THR299
3.634
ASP302
3.752
PRO381
3.741
ASP398
3.122
SER399
3.070
CYS400
3.772
LYS401
4.092
SER404
3.459
|
|||||
| Ligand Name: 2-[(1-Aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone | PDB:5PAQ | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [21] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ZA or .7ZA2 or .7ZA3 or :37ZA;style chemicals stick;color identity;select .B:253 or .B:256 or .B:257 or .B:298 or .B:299 or .B:302 or .B:381 or .B:398 or .B:399 or .B:400 or .B:401 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:426 or .B:427 or .B:428 or .B:429 or .B:435 or .B:436 or .B:437; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS253
2.805
ASP256
3.369
LYS257
3.710
THR298
3.467
THR299
3.636
ASP302
3.360
PRO381
3.830
ASP398
2.679
SER399
2.972
CYS400
4.022
LYS401
3.434
SER404
3.235
|
|||||
| Ligand Name: (2R)-({4-[Amino(imino)methyl]phenyl}amino){5-ethoxy-2-fluoro-3-[(3R)-tetrahydrofuran-3-yloxy]phenyl}aceticacid | Ligand Info | |||||
| Structure Description | Orally available Factor7a inhibitor | PDB:2BZ6 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [22] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .346 or .3462 or .3463 or :3346;style chemicals stick;color identity;select .H:55 or .H:57 or .H:94 or .H:98 or .H:99 or .H:100 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA55
4.751
HIS57
2.137
TYR94
3.608
THR98
2.548
THR99
2.191
ASN100
4.967
ASP102
2.624
PRO170I
2.528
ASP189
1.928
SER190
2.462
CYS191
3.457
LYS192
2.443
ASP194
4.885
SER195
2.401
|
|||||
| Ligand Name: (2~{r})-2-[(1-Azanylisoquinolin-6-Yl)amino]-2-(5-Ethoxy-2-Fluoranyl-Phenyl)-1-[(2~{r})-2-Phenylpyrrolidin-1-Yl]ethanone | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone | PDB:5PAM | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [23] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7Z1 or .7Z12 or .7Z13 or :37Z1;style chemicals stick;color identity;select .B:253 or .B:256 or .B:257 or .B:298 or .B:299 or .B:302 or .B:398 or .B:399 or .B:400 or .B:401 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:426 or .B:427 or .B:428 or .B:429 or .B:435 or .B:436 or .B:437; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS253
2.882
ASP256
3.325
LYS257
3.751
THR298
3.388
THR299
3.587
ASP302
3.216
ASP398
2.617
SER399
2.957
CYS400
4.073
LYS401
3.739
SER404
3.292
|
|||||
| Ligand Name: N-(2-Amino-1h-Benzimidazol-5-Yl)-2-(3-Chlorophenyl)acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-(3-chlorophenyl)acetamide | PDB:5PAT | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [24] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ZG or .7ZG2 or .7ZG3 or :37ZG;style chemicals stick;color identity;select .B:253 or .B:297 or .B:298 or .B:299 or .B:302 or .B:398 or .B:399 or .B:400 or .B:401 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:426 or .B:427 or .B:428 or .B:429 or .B:435; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Hydroxy-N-(1-Oxo-1h-Isoindol-6-Yl)-1-(3-{[(Phenylcarbamoyl)amino]methyl}phenyl)-1h-Pyrazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with 5-hydroxy-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide | PDB:5PAN | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [25] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSNITEYMFC389 AGYSDGSKDS399 CKGDSGGPHA409 THYRGTWYLT419 GIVSWGQGCA 429 TVGHFGVYTR439 VSQYIEWLQK449 LMRSEPRPGV459 LLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7Z4 or .7Z42 or .7Z43 or :37Z4;style chemicals stick;color identity;select .B:237 or .B:238 or .B:253 or .B:254 or .B:256 or .B:257 or .B:296 or .B:297 or .B:398 or .B:399 or .B:400 or .B:401 or .B:402 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:426 or .B:427 or .B:428 or .B:429 or .B:435; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU237
3.648
CYS238
3.736
HIS253
2.747
CYS254
3.622
ASP256
2.649
LYS257
3.683
PRO296
3.992
GLY297
3.368
ASP398
3.607
SER399
3.342
CYS400
3.326
LYS401
3.528
|
|||||
| Ligand Name: 1-[[3-[5-Hydroxy-4-(1h-Pyrrolo[3,2-C]pyridin-2-Yl)pyrazol-1-Yl]phenyl]methyl]-3-Phenylurea | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with 1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea | PDB:5PAY | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [26] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ZY or .7ZY2 or .7ZY3 or :37ZY;style chemicals stick;color identity;select .C:237 or .C:238 or .C:253 or .C:254 or .C:256 or .C:257 or .C:296 or .C:297 or .C:398 or .C:399 or .C:400 or .C:401 or .C:402 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:427 or .C:428; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU237
3.550
CYS238
3.804
HIS253
2.700
CYS254
3.620
ASP256
2.648
LYS257
3.423
PRO296
4.057
GLY297
3.287
ASP398
4.654
SER399
3.378
|
|||||
| Ligand Name: 1-(1-Azanylisoquinolin-6-Yl)-3-(Phenylmethyl)urea | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with 1-(1-aminoisoquinolin-6-yl)-3-benzylurea | PDB:5PAJ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [27] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7XJ or .7XJ2 or .7XJ3 or :37XJ;style chemicals stick;color identity;select .B:253 or .B:256 or .B:297 or .B:298 or .B:299 or .B:302 or .B:398 or .B:399 or .B:400 or .B:401 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:426 or .B:427 or .B:428 or .B:429 or .B:434 or .B:435 or .B:436 or .B:437; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS253
3.439
ASP256
4.758
GLY297
4.329
THR298
3.406
THR299
4.064
ASP302
4.358
ASP398
2.395
SER399
2.841
CYS400
4.027
LYS401
3.516
SER404
3.088
VAL422
3.666
|
|||||
| Ligand Name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol | Ligand Info | |||||
| Structure Description | crystal structure of factor VII.stf complexed with pd0297121 | PDB:2C4F | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [28] |
| PDB Sequence |
FLLRPGSLRC
17 KQCSFARIFK32 DARTKLFWIS43 YSDGDQCASS53 PCQNGGSCKD63 QLQSYICFCL 73 PAFEGRNCET83 HKDDQLICVN93 ENGGCEQYCS103 DHTGTKRSCR113 CHEGYSLLAD 123 GVSCTPTVEY133 PCGKIPILE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GLC or .GLC2 or .GLC3 or :3GLC;style chemicals stick;color identity;select .L:49 or .L:52 or .L:54 or .L:68; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-{[6-{3-[amino(Imino)methyl]phenoxy}-4-(Diisopropylamino)-3,5-Difluoropyridin-2-Yl]oxy}-5-[(Isobutylamino)carbonyl]benzoic Acid | Ligand Info | |||||
| Structure Description | crystal structure of factor VII.stf complexed with pd0297121 | PDB:2C4F | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [28] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GIL or .GIL2 or .GIL3 or :3GIL;style chemicals stick;color identity;select .H:40 or .H:41 or .H:57 or .H:97 or .H:98 or .H:99 or .H:102 or .H:142 or .H:143 or .H:151 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN40
3.716
LEU41
4.510
HIS57
2.747
GLY97
3.915
THR98
3.634
THR99
3.592
ASP102
4.811
GLY142
4.762
GLN143
3.907
THR151
3.480
PRO170I
4.175
ASP189
2.770
SER190
2.675
CYS191
3.805
LYS192
3.219
|
|||||
| Ligand Name: (2r,15r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-4,15,17-Trimethyl-7-[1-(1h-Tetrazol-5-Yl)cyclopropyl]-13-Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-Hexaene-3,12-Dione | Ligand Info | |||||
| Structure Description | Factor VIIa in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione | PDB:5L30 | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [29] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRDSPNITE178 YMFCAGYSDG187 SKDSCKGDSG196 GPHATHYRGT206 WYLTGIVSWG 216 QGCATVGHFG226 VYTRVSQYIE236 WLQKLMRSEP246 RPGVLLRAPF256 P |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .70A or .70A2 or .70A3 or :370A;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60A or .H:60 or .H:94 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.195
CYS42
3.710
HIS57
2.681
CYS58
3.008
PHE59
4.059
LYS60A
2.939
ASP60
2.430
TYR94
4.428
GLY97
2.611
THR98
2.874
THR99
2.875
ASP102
3.628
PRO170I
3.499
ASP189
2.065
SER190
2.734
CYS191
4.003
|
|||||
| Ligand Name: N-(2-Amino-1h-Benzimidazol-5-Yl)-1-[3-[[(3,5-Dimethyl-1,2-Oxazol-4-Yl)carbamoylamino]methyl]phenyl]-5-Hydroxypyrazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | human factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide at 1.73A | PDB:5PAI | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [30] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSNITEYMFC389 AGYSDGSKDS399 CKGDSGGPHA409 THYRGTWYLT419 GIVSWGQGCA 429 TVGHFGVYTR439 VSQYIEWLQK449 LMRSEPRPGV459 LLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7YM or .7YM2 or .7YM3 or :37YM;style chemicals stick;color identity;select .B:237 or .B:238 or .B:253 or .B:254 or .B:255 or .B:256 or .B:257 or .B:296 or .B:297 or .B:398 or .B:399 or .B:400 or .B:401 or .B:402 or .B:403 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:427 or .B:428 or .B:429 or .B:434 or .B:435; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU237
3.651
CYS238
3.751
HIS253
2.741
CYS254
3.610
PHE255
4.947
ASP256
2.823
LYS257
3.585
PRO296
3.897
GLY297
3.590
ASP398
2.807
SER399
2.757
CYS400
3.357
LYS401
3.627
|
|||||
| Ligand Name: 1-[(2r,15r)-2-[(1-Amino-4-Fluoroisoquinolin-6-Yl)amino]-4,15,17-Trimethyl-3,12-Dioxo-13-Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-Hexaen-7-Yl]cyclohexane-1-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid | PDB:5L2Z | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [29] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .70C or .70C2 or .70C3 or :370C;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60 or .H:60A or .H:94 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
2.768
CYS42
2.850
HIS57
2.668
CYS58
2.658
PHE59
4.563
ASP60
2.399
LYS60A
3.149
TYR94
4.216
GLY97
2.584
THR98
2.978
THR99
2.864
ASP102
3.597
PRO170I
3.304
ASP189
2.071
SER190
2.322
|
|||||
| Ligand Name: (2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)phenyl]-N-(Phenylsulfonyl)ethanamide | Ligand Info | |||||
| Structure Description | Structure of factor VIIA in complex with the inhibitor (2R)-2-[(1-AMINOISOQUINOLIN-6-YL)AMINO]-2-[3-ETHOXY-4-(PROPAN-2-YLOXY)PHENYL]-N-(PHENYLSULFONYL)ETHANAMIDE | PDB:4JYU | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [31] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1OK or .1OK2 or .1OK3 or :31OK;style chemicals stick;color identity;select .H:57 or .H:60 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.838
ASP60
3.446
THR98
3.418
THR99
3.591
ASP102
3.530
PRO170I
3.698
ASP189
2.679
SER190
2.916
CYS191
3.880
LYS192
3.482
SER195
3.216
VAL213
3.685
|
|||||
| Ligand Name: (4S)-5-[[2-[[(2S,3S)-1-chloro-6-(diaminomethylideneamino)-2-hydroxyhexan-3-yl]amino]-2-oxoethyl]amino]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoic acid | Ligand Info | |||||
| Structure Description | Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) Domains of Vitamin K-Dependent Clotting Factors At Physiological Ca2+ | PDB:3TH4 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [32] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0GE or .0GE2 or .0GE3 or :30GE;style chemicals stick;color identity;select .H:42 or .H:57 or .H:58 or .H:97 or .H:99 or .H:170I or .H:170G or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.593
HIS57
1.482
CYS58
4.741
GLY97
4.212
THR99
3.687
PRO170I
3.555
ASP170G
3.237
ASP189
2.902
SER190
3.117
CYS191
3.639
LYS192
3.769
GLY193
2.975
ASP194
3.953
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (S)-[(R)-2-(4-Benzyloxy-3-Methoxy-Phenyl)-2-(4-Carbamimidoyl-Phenylamino)-Acetylamino]-Phenyl-Acetic Acid | Ligand Info | |||||
| Structure Description | Factor7 - 413 complex | PDB:1W7X | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [33] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRSPNITEY179 MFCAGYSDGS188 KDSCKGDSGG197 PHATHYRGTW207 YLTGIVSWGQ 217 GCATVGHFGV227 YTRVSQYIEW237 LQKLMRSEPR247 PGVLLRAPFP257 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .413 or .4132 or .4133 or :3413;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60 or .H:98 or .H:99 or .H:102 or .H:170I or .H:170H or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.876
LYS60A
2.927
ASP60
3.492
THR98
4.346
THR99
3.421
ASP102
3.795
PRO170I
3.577
SER170H
3.679
ASP189
2.901
SER190
2.949
CYS191
3.916
LYS192
3.424
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: P-Amino benzamidine | Ligand Info | |||||
| Structure Description | Complex of Active-site Inhibited Human Coagulation Factor VIIa with Human Soluble Tissue Factor in the Presence of Ca2+, Mg2+, Na+, and Zn2+ | PDB:2A2Q | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [4] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PBZ or .PBZ2 or .PBZ3 or :3PBZ;style chemicals stick;color identity;select .H:57 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1,1'-Biphenyl)-4-carboxylic acid, 2'-((6R,6aR,11bR)-2-(aminoiminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno(2,1-C)quinolin-6-yl)-5'-hydroxy-4'-methoxy- | Ligand Info | |||||
| Structure Description | Structure of FACTOR VIIA in complex with the inhibitor BMS-593214 also known as 2'-[(6R,6AR,11BR)-2-CARBAMIMIDOYL-6,6A,7,11B-TETRAHYDRO-5H-INDENO[2,1-C]QUINOLIN-6-YL]-5'-HYDROXY-4'-METHOXYBIPHENYL-4-CARBOXYLIC ACID | PDB:4ISH | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [34] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GE or .1GE2 or .1GE3 or :31GE;style chemicals stick;color identity;select .H:57 or .H:60 or .H:94 or .H:97 or .H:98 or .H:99 or .H:102 or .H:146 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.344
ASP60
3.857
TYR94
4.801
GLY97
4.527
THR98
3.600
THR99
4.056
ASP102
3.542
ASP146
4.752
ASP189
2.830
SER190
3.065
CYS191
3.651
LYS192
3.088
|
|||||
| Ligand Name: 1-[(2r,15r)-2-[(1-Amino-4-Fluoroisoquinolin-6-Yl)amino]-4,15,17-Trimethyl-3,12-Dioxo-13-Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-Hexaen-7-Yl]cyclobutane-1-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,20-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl] cyclobutane-1-carboxylic acid | PDB:5L2Y | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [29] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .70D or .70D2 or .70D3 or :370D;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60A or .H:60 or .H:94 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.167
CYS42
3.024
HIS57
2.677
CYS58
2.983
PHE59
4.158
LYS60A
3.016
ASP60
2.458
TYR94
4.498
GLY97
2.589
THR98
2.977
THR99
2.885
ASP102
3.551
PRO170I
3.515
ASP189
2.114
SER190
2.532
|
|||||
| Ligand Name: 2-{2-[(3-Carbamoylphenyl)carbamoyl]-6-Methoxypyridin-3-Yl}-5-{[(2s)-1-Hydroxy-3,3-Dimethylbutan-2-Yl]carbamoyl}benzoic Acid | Ligand Info | |||||
| Structure Description | Structure of factor VIIA in complex with the inhibitor 2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid | PDB:4JZF | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [17] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1NL or .1NL2 or .1NL3 or :31NL;style chemicals stick;color identity;select .H:40 or .H:41 or .H:42 or .H:57 or .H:58 or .H:98 or .H:99 or .H:102 or .H:143 or .H:151 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN40
3.633
LEU41
3.918
CYS42
4.132
HIS57
2.707
CYS58
4.744
THR98
4.148
THR99
3.882
ASP102
4.163
GLN143
4.266
THR151
3.657
ASP189
3.538
SER190
3.557
CYS191
3.290
|
|||||
| Ligand Name: N-({3-[5-Hydroxy-4-(7h-Pyrrolo[2,3-D]pyrimidin-6-Yl)-1h-Pyrazol-1-Yl]phenyl}methyl)-N'-Phenylurea | Ligand Info | |||||
| Structure Description | human factor VIIa in complex with 1-[[3-[5-hydroxy-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea at 1.84A | PDB:5PB5 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [35] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRNITEYMF388 CAGYSDGSKD398 SCKGDSGGPH408 ATHYRGTWYL418 TGIVSWGGCA 429 TVGHFGVYTR439 VSQYIEWLQK449 LMRSEPRPGV459 LLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9RY or .9RY2 or .9RY3 or :39RY;style chemicals stick;color identity;select .B:237 or .B:238 or .B:253 or .B:254 or .B:255 or .B:256 or .B:257 or .B:296 or .B:297 or .B:399 or .B:400 or .B:401 or .B:402 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:427 or .B:428; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU237
3.589
CYS238
3.736
HIS253
2.716
CYS254
3.571
PHE255
4.937
ASP256
2.564
LYS257
3.446
PRO296
4.022
GLY297
3.239
SER399
3.855
|
|||||
| Ligand Name: (11r)-11-[(1-Aminoisoquinolin-6-Yl)amino]-16-(Cyclopropylsulfonyl)-13-Methyl-2,13-Diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione | Ligand Info | |||||
| Structure Description | Factor VIIa in complex with the inhibitor (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione | PDB:5TQF | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [36] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKPNITEY179 MFCAGYSDGS188A KDSCKGDSGG197 PHATHYRGTW207 YLTGIVSWGQ 217 GCATVGHFGV227 YTRVSQYIEW237 LQKLMRSEPR247 PGVLLRAPFP257 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7KR or .7KR2 or .7KR3 or :37KR;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60 or .H:60A or .H:94 or .H:97 or .H:98 or .H:99 or .H:102 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
2.996
CYS42
3.016
HIS57
2.745
CYS58
2.904
PHE59
4.707
ASP60
2.392
LYS60A
3.337
TYR94
4.345
GLY97
2.978
THR98
2.719
THR99
2.989
ASP102
4.669
ASP189
2.112
SER190
2.603
CYS191
3.969
|
|||||
| Ligand Name: (5r)-5-[(1-Aminoisoquinolin-6-Yl)amino]-19-(Cyclopropylsulfonyl)-3-Methyl-13-Oxa-3,15-Diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-Hexaene-4,14-Dione | Ligand Info | |||||
| Structure Description | Factor VIIa in complex with the inhibitor (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione | PDB:5TQE | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [36] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKDSPNIT177 EYMFCAGYSD186 GSKDSCKGDS195 GGPHATHYRG205 TWYLTGIVSW 215 GQGCATVGHF225 GVYTRVSQYI235 EWLQKLMRSE245 PRPGVLLRAP255 FP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7KQ or .7KQ2 or .7KQ3 or :37KQ;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60A or .H:60 or .H:94 or .H:97 or .H:98 or .H:99 or .H:102 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.051
CYS42
2.906
HIS57
2.696
CYS58
3.060
PHE59
4.545
LYS60A
3.312
ASP60
2.320
TYR94
4.590
GLY97
3.110
THR98
2.708
THR99
3.071
ASP102
4.722
ASP189
2.036
SER190
2.517
CYS191
3.984
|
|||||
| Ligand Name: (5r,11r)-11-[(1-Amino-4-Fluoroisoquinolin-6-Yl)amino]-16-(Cyclopropylsulfonyl)-7-(2,2-Difluoroethoxy)-5,13-Dimethyl-2,13-Diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione | Ligand Info | |||||
| Structure Description | Factor VIIa in complex with the inhibitor (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione | PDB:5TQG | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [36] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRSPNITEY179 MFCAGYSDGS188A KDSCKGDSGG197 PHATHYRGTW207 YLTGIVSWGQ 217 GCATVGHFGV227 YTRVSQYIEW237 LQKLMRSEPR247 PGVLLRAPFP257 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7KS or .7KS2 or .7KS3 or :37KS;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60 or .H:60A or .H:94 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.021
CYS42
3.044
HIS57
2.577
CYS58
3.049
PHE59
4.427
ASP60
2.384
LYS60A
3.352
TYR94
4.408
GLY97
3.239
THR98
2.767
THR99
2.980
ASP102
3.446
PRO170I
3.091
ASP189
2.172
SER190
2.622
|
|||||
| Ligand Name: L-Methionine (S)-S-oxide | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with benzenecarboximidamide | PDB:5PB1 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [37] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELVLNVP363 RLMTQDCLQQ 373 SRSPNITEYM387 FCAGYSDGSK397 DSCKGDSGGP407 HATHYRGTWY417 LTGIVSWGQG 427 CATVGHFGVY437 TRVSQYIEWL447 QKLMRSEPRP457 GVLLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MHO or .MHO2 or .MHO3 or :3MHO;style chemicals stick;color identity;select .D:213 or .D:216 or .D:217 or .D:218 or .D:219 or .D:341 or .D:342 or .D:343 or .D:347 or .D:354 or .D:356 or .D:357 or .D:359 or .D:360; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-({3-[4-(5-Amino-1h-Pyrrolo[3,2-B]pyridin-2-Yl)-5-Hydroxy-1h-Pyrazol-1-Yl]phenyl}methyl)-N'-Phenylurea | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with 1-[[3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxypyrazol-1-yl]phenyl]methyl]-3-phenylurea | PDB:5PB3 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [38] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9S1 or .9S12 or .9S13 or :39S1;style chemicals stick;color identity;select .C:237 or .C:238 or .C:253 or .C:254 or .C:255 or .C:256 or .C:257 or .C:296 or .C:297 or .C:398 or .C:399 or .C:400 or .C:401 or .C:402 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:426 or .C:427 or .C:428; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU237
3.611
CYS238
3.761
HIS253
2.623
CYS254
3.596
PHE255
4.938
ASP256
2.576
LYS257
2.865
PRO296
4.003
GLY297
3.279
ASP398
3.842
SER399
3.376
|
|||||
| Ligand Name: N-({3-[5-Hydroxy-4-(1h-Pyrrolo[3,2-C]pyridin-2-Yl)-1h-Pyrazol-1-Yl]phenyl}methyl)pentanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]pentanamide | PDB:5PB6 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [39] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGG 427 CATVGHFGVY437 TRVSQYIEWL447 QKLMRSEPRP457 GVLLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9RV or .9RV2 or .9RV3 or :39RV;style chemicals stick;color identity;select .C:237 or .C:238 or .C:253 or .C:254 or .C:255 or .C:256 or .C:257 or .C:398 or .C:399 or .C:400 or .C:401 or .C:402 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:427 or .C:428; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (6s)-N-(4-Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo-4,6,7,8-Tetrahydropyrrolo[1,2-A]pyrazine-6-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of FACTOR VIIA in complex with the inhibitor (6S)-N-(4-CARBAMIMIDOYLBENZYL)-1-CHLORO-3-(CYCLOBUTYLAMINO)-8,8-DIETHYL-4-OXO-4,6,7,8-TETRAHYDROPYRROLO[1,2-A]PYRAZINE-6-CARBOXAMIDE | PDB:4ISI | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [40] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GG or .1GG2 or .1GG3 or :31GG;style chemicals stick;color identity;select .H:57 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:170H or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.523
GLY97
3.188
THR98
3.294
THR99
3.649
ASP102
3.797
PRO170I
3.551
SER170H
4.529
ASP189
2.820
SER190
3.110
CYS191
3.632
LYS192
3.882
SER195
3.042
|
|||||
| Ligand Name: 2-(4-Hydroxy-5-phenyl-1H-pyrazol-3-YL)-1H-benzoimidazole-5-carboxamidine | Ligand Info | |||||
| Structure Description | Discovery of a Novel Hydroxy Pyrazole Based Factor IXa Inhibitor | PDB:2FLB | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [41] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6NH or .6NH2 or .6NH3 or :36NH;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:60A or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.539
CYS42
3.537
HIS57
2.913
CYS58
3.840
LYS60A
4.729
ASP189
2.939
SER190
2.983
CYS191
3.524
LYS192
3.441
GLY193
4.525
ASP194
4.649
|
|||||
| Ligand Name: (2~{r})-2-(4-Ethoxy-3-Methoxy-Phenyl)-2-(Isoquinolin-6-Ylamino)ethanoic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with 2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid | PDB:5PB0 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [42] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7LX or .7LX2 or .7LX3 or :37LX;style chemicals stick;color identity;select .B:253 or .B:298 or .B:299 or .B:302 or .B:381 or .B:398 or .B:399 or .B:400 or .B:401 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:426 or .B:427 or .B:428 or .B:429 or .B:435 or .B:436; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS253
2.784
THR298
3.835
THR299
3.544
ASP302
4.097
PRO381
2.961
ASP398
2.804
SER399
2.836
CYS400
3.819
LYS401
3.295
SER404
3.121
|
|||||
| Ligand Name: 3-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}-1-phenylurea | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenylurea | PDB:5PAB | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [43] |
| PDB Sequence |
IVGGKVCPKG
10 ECPWQVLLLV20 NGAQLCGGTL30 INTIWVVSAA40 HCFDKIKNWR50 NLIAVLGEHD 60 LSEHDGDEQS70 RRVAQVIIPS80 TYVPGTTNHD90 IALLRLHQPV100 VLTDHVVPLC 110 LPERTFSERT120 LAFVRFSLVS130 GWGQLLDRGA140 TALELVLNVP151 RLMTQDCLQQ 161 SRNITEYMFC177 AGYSDGSKDS187 CKGDSGGPHA197 THYRGTWYLT207 GIVSWGQGCA 217 TVGHFGVYTR227 VSQYIEWLQK237 LMRSEPRPGV247 LLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7XD or .7XD2 or .7XD3 or :37XD;style chemicals stick;color identity;select .H:25 or .H:26 or .H:41 or .H:42 or .H:44 or .H:45 or .H:84 or .H:85 or .H:186 or .H:187 or .H:188 or .H:189 or .H:190 or .H:192 or .H:210 or .H:211 or .H:212 or .H:213 or .H:215 or .H:216; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1,1'-Biphenyl)-2-carboxylic acid, 2'-(((5-(aminoiminomethyl)-2-pyridinyl)amino)methyl)-4'-ethenyl-4-(((2-methylpropyl)amino)carbonyl)- | Ligand Info | |||||
| Structure Description | Crystal structure analysis of human Factor VIIa , Souluble tissue factor complexed with BCX-3607 | PDB:2EC9 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [44] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .24X or .24X2 or .24X3 or :324X;style chemicals stick;color identity;select .H:42 or .H:57 or .H:58 or .H:98 or .H:99 or .H:102 or .H:143 or .H:151 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.381
HIS57
2.813
CYS58
4.937
THR98
3.940
THR99
3.936
ASP102
3.353
GLN143
3.621
THR151
3.895
ASP189
2.642
SER190
2.820
CYS191
4.041
LYS192
3.292
GLY193
2.711
|
|||||
| Ligand Name: (R)-4-[2-(3-Amino-benzenesulfonylamino)-1-(3,5-diethoxy-2-fluorophenyl)-2-oxo-ethylamino]-2-hydroxy-benzamidine | Ligand Info | |||||
| Structure Description | Short Factor VIIa with a small molecule inhibitor | PDB:1YGC | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [45] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .905 or .9052 or .9053 or :3905;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60 or .H:94 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.114
LYS60A
3.976
ASP60
3.267
TYR94
4.930
GLY97
4.489
THR98
3.579
THR99
3.701
ASP102
3.285
PRO170I
4.357
ASP189
2.798
SER190
2.954
CYS191
3.809
LYS192
3.475
|
|||||
| Ligand Name: 1,5-Anhydro-D-glucitol | Ligand Info | |||||
| Structure Description | Crystal structure analysis of human Factor VIIa , Souluble tissue factor complexed with BCX-3607 | PDB:2EC9 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [44] |
| PDB Sequence |
ANAFLLRPGS
12 LRCKQCSFAR28 IFKDARTKLF40 WISYSDGDQC50 ASSPCQNGGS60 CKDQLQSYIC 70 FCLPAFEGRN80 CETHKDDQLI90 CVNENGGCEQ100 YCSDHTGTKR110 SCRCHEGYSL 120 LADGVSCTPT130 VEYPCGKIPI140 LE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ASO or .ASO2 or .ASO3 or :3ASO;style chemicals stick;color identity;select .L:48 or .L:49 or .L:50 or .L:52 or .L:54 or .L:68; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[Amino(imino)methyl]-2-[({[6-[3-amino-5-({[(1R)-1-methylpropyl]amino}carbonyl)phenyl]-3-(isopropylamino)-2-oxopyrazin-1(2H)-YL]acetyl}amino)methyl]-N-pyridin-4-ylbenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of a ternary complex of Factor VIIa/Tissue Factor/Pyrazinone Inhibitor | PDB:1Z6J | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [46] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PY3 or .PY32 or .PY33 or :3PY3;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60 or .H:60A or .H:94 or .H:95 or .H:96 or .H:97 or .H:98 or .H:99 or .H:146 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
4.259
CYS42
4.277
HIS57
2.978
CYS58
3.639
PHE59
4.981
ASP60
2.804
LYS60A
3.905
TYR94
2.823
VAL95
4.527
PRO96
3.973
GLY97
2.833
THR98
2.985
THR99
4.351
ASP146
4.914
PRO170I
3.694
ASP189
2.762
|
|||||
| Ligand Name: D-Phenylalanyl-N-[(2s,3s)-6-{[amino(Iminio)methyl]amino}-1-Chloro-2-Hydroxyhexan-3-Yl]-L-Phenylalaninamide | Ligand Info | |||||
| Structure Description | Complex of active site inhibited human blood coagulation factor VIIA with human recombinant soluble tissue factor | PDB:1DAN | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [47] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0Z6 or .0Z62 or .0Z63 or :30Z6;style chemicals stick;color identity;select .H:42 or .H:57 or .H:58 or .H:97 or .H:98 or .H:99 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.258
HIS57
1.492
CYS58
4.312
GLY97
3.404
THR98
3.184
THR99
3.608
PRO170I
3.565
ASP189
2.855
SER190
2.771
CYS191
3.558
LYS192
3.727
GLY193
3.048
ASP194
3.713
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-{5-[Amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-YL}-6-[(2-methylcyclohexyl)oxy]benzenolate | Ligand Info | |||||
| Structure Description | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | PDB:1O5D | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [48] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CR9 or .CR92 or .CR93 or :3CR9;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60 or .H:60A or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:196 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
2.952
CYS42
2.798
HIS57
1.903
CYS58
2.141
PHE59
4.645
ASP60
2.571
LYS60A
2.082
ASP189
1.947
SER190
1.683
CYS191
2.928
LYS192
2.381
GLY193
3.861
ASP194
4.467
SER195
1.970
|
|||||
| Ligand Name: amino{[(4S)-4-amino-5,5-dihydroxypentyl]amino}methaniminium | Ligand Info | |||||
| Structure Description | Crystal structure of active site inhibited coagulation factor VIIA in complex with soluble tissue factor | PDB:2PUQ | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [49] |
| PDB Sequence |
IVGGKVCPKG
162 ECPWQVLLLV172 NGAQLCGGTL182 INTIWVVSAA192 HCFDKIKNWR202 NLIAVLGEHD 212 LSEHDGDEQS222 RRVAQVIIPS232 TYVPGTTNHD242 IALLRLHQPV252 VLTDHVVPLC 262 LPERTFSERT272 LAFVRFSLVS282 GWGQLLDRGA292 TALELMVLNV302 PRLMTQDCLQ 312 QSRKVGDSPN322 ITEYMFCAGY332 SDGSKDSCKG342 DSGGPHATHY352 RGTWYLTGIV 362 SWGQGCATVG372 HFGVYTRVSQ382 YIEWLQKLMR392 SEPRPGVLLR402 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AR7 or .AR72 or .AR73 or :3AR7;style chemicals stick;color identity;select .H:178 or .H:193 or .H:338 or .H:339 or .H:340 or .H:341 or .H:342 or .H:343 or .H:344 or .H:345 or .H:362 or .H:363 or .H:364 or .H:365 or .H:366 or .H:367 or .H:368 or .H:369 or .H:374 or .H:375 or .H:376 or .H:377; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS178
4.973
HIS193
2.791
ASP338
2.518
SER339
2.791
CYS340
3.402
LYS341
4.113
GLY342
3.357
ASP343
3.874
SER344
1.384
GLY345
4.983
VAL362
4.039
|
|||||
| Ligand Name: Chloromethane | Ligand Info | |||||
| Structure Description | Crystal structure of active site inhibited coagulation factor VIIA in complex with soluble tissue factor | PDB:2PUQ | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [49] |
| PDB Sequence |
IVGGKVCPKG
162 ECPWQVLLLV172 NGAQLCGGTL182 INTIWVVSAA192 HCFDKIKNWR202 NLIAVLGEHD 212 LSEHDGDEQS222 RRVAQVIIPS232 TYVPGTTNHD242 IALLRLHQPV252 VLTDHVVPLC 262 LPERTFSERT272 LAFVRFSLVS282 GWGQLLDRGA292 TALELMVLNV302 PRLMTQDCLQ 312 QSRKVGDSPN322 ITEYMFCAGY332 SDGSKDSCKG342 DSGGPHATHY352 RGTWYLTGIV 362 SWGQGCATVG372 HFGVYTRVSQ382 YIEWLQKLMR392 SEPRPGVLLR402 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0QE or .0QE2 or .0QE3 or :30QE;style chemicals stick;color identity;select .H:178 or .H:193 or .H:194 or .H:344 or .H:363; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-4,11-Diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-Hexaene-3,12-Dione | Ligand Info | |||||
| Structure Description | FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione | PDB:4ZXY | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [50] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRSPNITEY179 MFCAGYSDGS188A KDSCKGDSGG197 PHATHYRGTW207 YLTGIVSWGQ 217 GCATVGHFGV227 YTRVSQYIEW237 LQKLMRSEPR247 PGVLLRAPFP257 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4T1 or .4T12 or .4T13 or :34T1;style chemicals stick;color identity;select .H:57 or .H:58 or .H:60A or .H:60 or .H:94 or .H:97 or .H:98 or .H:99 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.689
CYS58
4.726
LYS60A
3.462
ASP60
2.351
TYR94
4.351
GLY97
2.300
THR98
2.902
THR99
2.760
PRO170I
4.772
ASP189
1.900
SER190
2.415
CYS191
3.772
LYS192
2.980
SER195
2.375
|
|||||
| Ligand Name: (2r,15r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-8-Fluoro-7-Hydroxy-4,15,17-Trimethyl-13-Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-Hexaene-3,12-Dione | Ligand Info | |||||
| Structure Description | Factor VIIA in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione | PDB:5I46 | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [51] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .67O or .67O2 or .67O3 or :367O;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60 or .H:94 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.774
LYS60A
3.395
ASP60
2.337
TYR94
4.368
GLY97
2.575
THR98
2.873
THR99
2.941
ASP102
3.477
PRO170I
3.465
ASP189
2.051
SER190
2.347
CYS191
3.899
LYS192
3.199
SER195
2.397
|
|||||
| Ligand Name: 4-[[(R)-(5-Ethoxy-2-Fluoranyl-3-Propan-2-Yloxy-Phenyl)-(4-Phenyl-1h-Imidazol-2-Yl)methyl]amino]benzenecarboximidamide | Ligand Info | |||||
| Structure Description | Factor VIIa in complex with the inhibitor 4-{[(R)-[5-ethoxy-2-fluoro-3-(propan-2-yloxy)phenyl](4-phenyl-1H-imidazol-2-yl)methyl]amino}benzenecarboximidamide | PDB:4YT6 | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [52] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4JY or .4JY2 or .4JY3 or :34JY;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:60A or .H:94 or .H:98 or .H:99 or .H:100 or .H:102 or .H:170I or .H:170H or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
2.419
CYS42
2.659
HIS57
2.717
CYS58
3.418
LYS60A
3.290
TYR94
4.206
THR98
2.390
THR99
2.979
ASN100
4.884
ASP102
2.722
PRO170I
3.155
SER170H
4.917
ASP189
1.810
SER190
2.966
CYS191
3.683
|
|||||
| Ligand Name: 2-Aminobenzimidazole | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with 1H-benzimidazol-2-amine | PDB:5PAR | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [53] |
| PDB Sequence |
> Chain A
LICVNENGGC 158 EQYCSDHTGT168 KRSCRCHEGY178 SLLADGVSCT188 PTVEYPCGKI198 PILEKRNA > Chain C IVGGKVCPKG 222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AX7 or .AX72 or .AX73 or :3AX7;style chemicals stick;color identity;select .A:189 or .A:190 or .A:191 or .A:192 or .C:253 or .C:255 or .C:256 or .C:257 or .C:258 or .C:261 or .C:290 or .C:294 or .C:296 or .C:398 or .C:399 or .C:400 or .C:401 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:427 or .C:428 or .C:434 or .C:435 or .C:436 or .C:460 or .C:462; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO189[A]
3.581
THR190[A]
3.138
VAL191[A]
3.398
GLU192[A]
3.666
HIS253[C]
4.885
PHE255[C]
2.903
ASP256[C]
3.511
LYS257[C]
4.631
ILE258[C]
4.616
TRP261[C]
3.381
ILE290[C]
3.938
TYR294[C]
3.903
PRO296[C]
3.724
ASP398[C]
2.812
SER399[C]
3.007
|
|||||
| Ligand Name: 4-Bromo-2-methoxyphenol | Ligand Info | |||||
| Structure Description | FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 4-BROMO-2-METHOXYPHENOL | PDB:4X8S | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [54] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRPNITEYM180 FCAGYSDGSK188 DSCKGDSGGP198 HATHYRGTWY208 LTGIVSWGQG 219 CATVGHFGVY228 TRVSQYIEWL238 QKLMRSEPRP248 GVLLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3Z7 or .3Z72 or .3Z73 or :33Z7;style chemicals stick;color identity;select .H:57 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.910
ASP189
2.434
SER190
3.321
CYS191
2.947
LYS192
2.745
GLY193
4.881
ASP194
4.644
SER195
2.688
VAL213
3.033
SER214
2.442
|
|||||
| Ligand Name: 5-Chloroindole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID | PDB:4X8U | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [54] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRDSPNITE178 YMFCAGYSDG187 SKDSCKGDSG196 GPHATHYRGT206 WYLTGIVSWG 216 QGCATVGHFG226 VYTRVSQYIE236 WLQKLMRSEP246 RPGVLLRAPF256 P |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3ZB or .3ZB2 or .3ZB3 or :33ZB;style chemicals stick;color identity;select .H:57 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)phenyl]-N-[2-(Propan-2-Ylsulfonyl)benzyl]ethanamide | Ligand Info | |||||
| Structure Description | Factor viia in complex with the inhibitor (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide | PDB:4NGA | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [55] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2KF or .2KF2 or .2KF3 or :32KF;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:60 or .H:60A or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.534
CYS42
3.872
HIS57
2.768
CYS58
4.099
ASP60
3.455
LYS60A
3.258
THR98
3.445
THR99
3.657
ASP102
3.458
PRO170I
3.847
ASP189
2.662
SER190
2.858
CYS191
3.872
LYS192
3.519
|
|||||
| Ligand Name: (2r)-2-[3-Ethoxy-4-(Propan-2-Yloxy)phenyl]-2-(Isoquinolin-6-Ylamino)-N-[(3-Sulfamoylphenyl)sulfonyl]ethanamide | Ligand Info | |||||
| Structure Description | Structure of factor VIIA in complex with the inhibitor (2R)-2-[3-ETHOXY-4-(PROPAN-2-YLOXY)PHENYL]-2-(ISOQUINOLIN-6-YLAMINO)-N-[(3-SULFAMOYLPHENYL)SULFONYL]ETHANAMIDE | PDB:4JYV | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [31] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1OJ or .1OJ2 or .1OJ3 or :31OJ;style chemicals stick;color identity;select .H:57 or .H:60 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.856
ASP60
3.850
GLY97
3.001
THR98
3.044
THR99
3.507
ASP102
3.600
PRO170I
3.589
ASP189
2.810
SER190
2.984
CYS191
3.833
LYS192
3.597
SER195
3.256
|
|||||
| Ligand Name: (2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)phenyl]-N-(3-Sulfamoylbenzyl)ethanamide | Ligand Info | |||||
| Structure Description | Factor viia in complex with the inhibitor (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-n-(3-sulfamoylbenzyl)ethanamide | PDB:4NG9 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [55] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRSPNITEY179 MFCAGYSDGS188A KDSCKGDSGG197 PHATHYRGTW207 YLTGIVSWGQ 217 GCATVGHFGV227 YTRVSQYIEW237 LQKLMRSEPR247 PGVLLRAPFP257 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2KE or .2KE2 or .2KE3 or :32KE;style chemicals stick;color identity;select .H:57 or .H:60 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.856
ASP60
3.391
GLY97
3.251
THR98
3.322
THR99
3.443
ASP102
3.326
PRO170I
3.530
ASP189
2.697
SER190
2.953
CYS191
3.895
LYS192
3.569
SER195
3.287
|
|||||
| Ligand Name: 2-(3-Biphenyl-4-YL-2-ethanesulfonylamino-propionylamino)-pentanedioic acid 5-amide 1-(4-carbamimidoyl-benzylamide) | Ligand Info | |||||
| Structure Description | Human Factor Viia-Tissue Factor Complexed with ethylsulfonamide-D-biphenylalanine-Gln-p-aminobenzamidine | PDB:1WTG | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [56] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3BP or .3BP2 or .3BP3 or :33BP;style chemicals stick;color identity;select .H:57 or .H:60 or .H:94 or .H:96 or .H:97 or .H:98 or .H:99 or .H:170I or .H:170H or .H:170F or .H:170G or .H:170E or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.359
ASP60
2.920
TYR94
3.218
PRO96
4.508
GLY97
3.248
THR98
2.956
THR99
4.586
PRO170I
3.542
SER170H
3.612
GLY170F
4.252
ASP170G
3.823
VAL170E
4.563
ASP189
2.766
SER190
3.019
|
|||||
| Ligand Name: 2-[[(2R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid | Ligand Info | |||||
| Structure Description | Human factor viia-tissue factor complexed with highly selective peptide inhibitor | PDB:2ZWL | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [57] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .567 or .5672 or .5673 or :3567;style chemicals stick;color identity;select .H:57 or .H:60 or .H:94 or .H:95 or .H:96 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170G or .H:170H or .H:170I or .H:170E or .H:170F or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.960
ASP60
2.122
TYR94
2.435
VAL95
4.533
PRO96
3.844
GLY97
2.714
THR98
1.870
THR99
3.685
ASP102
4.721
ASP170G
3.261
SER170H
3.759
PRO170I
3.440
VAL170E
3.143
GLY170F
4.978
ASP189
1.929
SER190
2.413
|
|||||
| Ligand Name: 2-{2-[(4-Carbamimidoylphenyl)carbamoyl]-6-Methoxypyridin-3-Yl}-5-{[(2s)-1-Hydroxy-3,3-Dimethylbutan-2-Yl]carbamoyl}benzoic Acid | Ligand Info | |||||
| Structure Description | Structure of factor VIIA in complex with the inhibitor 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid | PDB:4JZD | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [17] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1NJ or .1NJ2 or .1NJ3 or :31NJ;style chemicals stick;color identity;select .H:40 or .H:41 or .H:42 or .H:57 or .H:58 or .H:98 or .H:99 or .H:102 or .H:143 or .H:151 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN40
3.747
LEU41
4.340
CYS42
3.915
HIS57
2.631
CYS58
4.656
THR98
4.356
THR99
4.041
ASP102
4.033
GLN143
4.221
THR151
3.780
ASP189
2.787
SER190
2.911
CYS191
4.158
LYS192
2.874
|
|||||
| Ligand Name: 7-Chloro-3,4-dihydroisoquinolin-1(2H)-one | Ligand Info | |||||
| Structure Description | FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 7-chloro-3,4-dihydroisoquinolin-1(2H)-one | PDB:4X8T | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [54] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRSPNITEY179 MFCAGYSDGS188A KDSCKGDSGG197 PHATHYRGTW207 YLTGIVSWGQ 217 GCATVGHFGV227 YTRVSQYIEW237 LQKLMRSEPR247 PGVLLRAPFP257 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3Z8 or .3Z82 or .3Z83 or :33Z8;style chemicals stick;color identity;select .H:57 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Isoquinoline-1,6-diamine | Ligand Info | |||||
| Structure Description | Crystal Structure of Factor VIIa in complex with isoquinoline-1,6-diamine | PDB:5PAW | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [58] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSRSPNITEY386 MFCAGYSDGS396 KDSCKGDSGG406 PHATHYRGTW416 YLTGIVSWGQ 426 GCATVGHFGV436 YTRVSQYIEW446 LQKLMRSEPR456 PGVLLRAPFP466 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7XM or .7XM2 or .7XM3 or :37XM;style chemicals stick;color identity;select .B:253 or .B:398 or .B:399 or .B:400 or .B:401 or .B:404 or .B:422 or .B:423 or .B:424 or .B:425 or .B:426 or .B:427 or .B:428 or .B:429 or .B:435 or .B:436 or .B:437; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-2-[5-(5-Carbamimidoyl-1H-benzoimidazol-2-YL)-6,2'-dihydroxy-5'-ureidomethyl-biphenyl-3-YL]-succinic acid | Ligand Info | |||||
| Structure Description | Factor VIIa Inhibitors: Chemical Optimization, Preclinical Pharmacokinetics, Pharmacodynamics, and Efficacy in a Baboon Thrombosis Model | PDB:2B7D | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [59] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C1B or .C1B2 or .C1B3 or :3C1B;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:60 or .H:60A or .H:97 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.994
CYS42
3.623
HIS57
2.696
CYS58
3.747
ASP60
3.004
LYS60A
3.153
GLY97
4.623
ASP189
2.777
SER190
3.185
CYS191
3.286
LYS192
3.229
GLY193
4.082
ASP194
4.887
|
|||||
| Ligand Name: 3'-Amino-5'-[(2s,4r)-6-Carbamimidoyl-4-Phenyl-1,2,3,4-Tetrahydroquinolin-2-Yl]biphenyl-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Factor VIIa in complex with the inhibitor 3'-amino-5'-[(2s,4r)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid | PDB:4NA9 | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [60] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1T7 or .1T72 or .1T73 or :31T7;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:60A or .H:60 or .H:143 or .H:146 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.716
CYS42
3.657
HIS57
2.780
CYS58
4.222
LYS60A
3.342
ASP60
4.146
GLN143
4.209
ASP146
3.509
ASP189
1.988
SER190
2.257
CYS191
3.581
LYS192
3.046
GLY193
2.653
ASP194
3.788
|
|||||
| Ligand Name: 2-[2-[(R)-[(4-Carbamimidoylphenyl)amino]-(5-Ethoxy-2-Fluoranyl-3-Propan-2-Yloxy-Phenyl)methyl]-1h-Imidazol-4-Yl]benzamide | Ligand Info | |||||
| Structure Description | Factor VIIa in complex with the inhibitor 2-(2-{(R)-[(4-carbamimidoylphenyl)amino][5-ethoxy-2-fluoro-3-(propan-2-yloxy)phenyl]methyl}-1H-imidazol-4-yl)benzamide | PDB:4YT7 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [52] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4K1 or .4K12 or .4K13 or :34K1;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60A or .H:60 or .H:94 or .H:98 or .H:99 or .H:100 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
2.503
CYS42
2.795
HIS57
1.886
CYS58
3.110
PHE59
4.672
LYS60A
3.040
ASP60
3.339
TYR94
4.020
THR98
2.461
THR99
2.714
ASN100
4.789
ASP102
2.871
PRO170I
3.472
ASP189
1.895
SER190
2.974
CYS191
3.830
|
|||||
| Ligand Name: 3-{[(2r)-17-Ethyl-4-Methyl-3,12-Dioxo-7-[(Propan-2-Yl)sulfonyl]-13-Oxa-4,11-Diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-Hexaen-2-Yl]amino}benzamide | Ligand Info | |||||
| Structure Description | Factor VIIa in complex with the inhibitor 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide | PDB:5U6J | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [61] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRDSPNITE178 YMFCAGYSDG187 SKDSCKGDSG196 GPHATHYRGT206 WYLTGIVSWG 216 QGCATVGHFG226 VYTRVSQYIE236 WLQKLMRSEP246 RPGVLLRAPF256 P |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .82J or .82J2 or .82J3 or :382J;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60A or .H:60 or .H:94 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.024
CYS42
2.966
HIS57
2.641
CYS58
2.975
PHE59
4.696
LYS60A
3.469
ASP60
2.454
TYR94
4.451
GLY97
2.730
THR98
2.772
THR99
2.833
ASP102
2.920
PRO170I
4.892
ASP189
2.731
|
|||||
| Ligand Name: [2'-hydroxy-3'-(1H-pyrrolo[3,2-c]pyridin-2-yl)-biphenyl-3-ylmethyl]-urea | Ligand Info | |||||
| Structure Description | Novel 5-Azaindole Factor VIIa Inhibitors | PDB:2FLR | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [62] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7NH or .7NH2 or .7NH3 or :37NH;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:60 or .H:60A or .H:97 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.545
CYS42
3.262
HIS57
2.834
CYS58
3.481
ASP60
3.047
LYS60A
2.834
GLY97
4.573
ASP189
4.994
SER190
3.750
CYS191
3.463
LYS192
3.534
|
|||||
| Ligand Name: 2-[2-Ethanesulfonylamino-3-(1H-indol-3-YL)-propionylamino]-pentanedioic acid 5-amide 1-(4-carbamim idoyl-benzylamide) | Ligand Info | |||||
| Structure Description | Human Factor Viia-Tissue Factor Complexed with ethylsulfonamide-D-Trp-Gln-p-aminobenzamidine | PDB:1WUN | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [63] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P5B or .P5B2 or .P5B3 or :3P5B;style chemicals stick;color identity;select .H:57 or .H:60 or .H:94 or .H:95 or .H:96 or .H:97 or .H:98 or .H:99 or .H:170I or .H:170E or .H:170G or .H:170H or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.303
ASP60
2.898
TYR94
3.085
VAL95
4.933
PRO96
4.403
GLY97
3.203
THR98
2.863
THR99
4.584
PRO170I
3.375
VAL170E
3.812
ASP170G
3.883
SER170H
3.397
ASP189
2.853
SER190
2.928
|
|||||
| Ligand Name: N-({3-[5-Hydroxy-3-Methyl-4-(1h-Pyrrolo[3,2-C]pyridin-2-Yl)-1h-Pyrazol-1-Yl]phenyl}methyl)-N'-Phenylurea | Ligand Info | |||||
| Structure Description | human factor VIIa in complex with 1-[[3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea at 2.43A | PDB:5PB4 | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [64] |
| PDB Sequence |
IVGGKVCPKG
222 ECPWQVLLLV232 NGAQLCGGTL242 INTIWVVSAA252 HCFDKIKNWR262 NLIAVLGEHD 272 LSEHDGDEQS282 RRVAQVIIPS292 TYVPGTTNHD302 IALLRLHQPV312 VLTDHVVPLC 322 LPERTFSERT332 LAFVRFSLVS342 GWGQLLDRGA352 TALELMVLNV362 PRLMTQDCLQ 372 QSNITEYMFC389 AGYSDGSKDS399 CKGDSGGPHA409 THYRGTWYLT419 GIVSWGQGCA 429 TVGHFGVYTR439 VSQYIEWLQK449 LMRSEPRPGV459 LLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9RS or .9RS2 or .9RS3 or :39RS;style chemicals stick;color identity;select .C:237 or .C:238 or .C:253 or .C:254 or .C:255 or .C:256 or .C:257 or .C:296 or .C:297 or .C:398 or .C:399 or .C:400 or .C:401 or .C:402 or .C:404 or .C:422 or .C:423 or .C:424 or .C:425 or .C:427 or .C:428; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU237
3.623
CYS238
3.755
HIS253
2.677
CYS254
3.526
PHE255
4.916
ASP256
2.512
LYS257
3.380
PRO296
4.160
GLY297
3.301
ASP398
4.771
SER399
3.270
|
|||||
| Ligand Name: 3-[[3-[(2r)-3-[[(2s)-5-Amino-1-[(4-Carbamimidoylphenyl)methylamino]-1,5-Dioxo-Pentan-2-Yl]amino]-2-(Ethylsulfonylamino)-3-Oxo-Propyl]-1h-Indol-5-Yl]oxymethyl]benzoic Acid | Ligand Info | |||||
| Structure Description | Human Factor VIIA-Tissue Factor Complexed with ethylsulfonamide-D-5-(3-carboxybenzyloxy)-Trp-Gln-p-aminobenzamidine | PDB:2ZZU | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [65] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .359 or .3592 or .3593 or :3359;style chemicals stick;color identity;select .H:57 or .H:60 or .H:94 or .H:95 or .H:96 or .H:97 or .H:98 or .H:99 or .H:100 or .H:170I or .H:170G or .H:170H or .H:170E or .H:175 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.342
ASP60
3.025
TYR94
3.144
VAL95
4.835
PRO96
4.412
GLY97
3.133
THR98
2.738
THR99
2.958
ASN100
4.986
PRO170I
3.356
ASP170G
3.787
SER170H
3.675
VAL170E
4.524
ASN175
4.920
ASP189
2.706
|
|||||
| Ligand Name: 4-(4-Benzyloxy-2-methanesulfonylamino-5-methoxy-benzylamino)-benzamidine | Ligand Info | |||||
| Structure Description | tf7a_3771 complex | PDB:1W0Y | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [66] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKSPNITE178 YMFCAGYSDG187 SKDSCKGDSG196 GPHATHYRGT206 WYLTGIVSWG 216 QGCATVGHFG226 VYTRVSQYIE236 WLQKLMRSEP246 RPGVLLRAPF256 P |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .771 or .7712 or .7713 or :3771;style chemicals stick;color identity;select .H:57 or .H:98 or .H:99 or .H:102 or .H:170I or .H:170H or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.333
THR98
4.057
THR99
3.344
ASP102
3.311
PRO170I
3.863
SER170H
4.814
ASP189
2.519
SER190
3.196
CYS191
3.849
LYS192
3.335
SER195
2.991
|
|||||
| Ligand Name: Methyl {3-[(2r)-1-{(2r)-2-(3,4-Dimethoxyphenyl)-2-[(1-Oxo-1,2,3,4-Tetrahydroisoquinolin-7-Yl)amino]acetyl}pyrrolidin-2-Yl]-4-(Propan-2-Ylsulfonyl)phenyl}carbamate | Ligand Info | |||||
| Structure Description | FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate) | PDB:4X8V | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [54] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3Z9 or .3Z92 or .3Z93 or :33Z9;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60A or .H:60 or .H:94 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
2.909
CYS42
3.022
HIS57
2.555
CYS58
3.102
PHE59
4.619
LYS60A
3.347
ASP60
2.643
TYR94
4.356
GLY97
2.695
THR98
3.042
THR99
3.289
ASP102
3.546
PRO170I
3.128
ASP189
2.706
SER190
2.429
|
|||||
| Ligand Name: N-[1-(4-Carbamimidoyl-benzylcarbamoyl)-3-methylsulfanyl-propyl]-3-hydroxy-2-propoxyamino-butyramid | Ligand Info | |||||
| Structure Description | Human Factor Viia-Tissue Factor Complexed with propylsulfonamide-D-Thr-Met-p-aminobenzamidine | PDB:1WQV | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [67] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PSM or .PSM2 or .PSM3 or :3PSM;style chemicals stick;color identity;select .H:57 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.488
GLY97
3.868
THR98
3.598
THR99
3.232
ASP102
3.307
PRO170I
3.973
ASP189
2.775
SER190
3.094
CYS191
3.688
LYS192
3.761
SER195
3.170
|
|||||
| Ligand Name: 2-({6-{3-[Amino(imino)methyl]phenoxy}-3,5-difluoro-4-[(1-methyl-3-phenylpropyl)amino]-2-pyridinyl}oxy)benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of a ternary complex of factor VIIa/tissue factor and 2-[[6-[3-(aminoiminomethyl)phenoxy]-3,5-difluro-4-[(1-methyl-3-phenylpropyl)amino]-2-pyridinyl]oxy]-benzoic acid | PDB:2AEI | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | Yes | [68] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .03R or .03R2 or .03R3 or :303R;style chemicals stick;color identity;select .H:42 or .H:57 or .H:97 or .H:98 or .H:99 or .H:102 or .H:143 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.760
HIS57
2.644
GLY97
3.835
THR98
3.572
THR99
3.610
ASP102
4.420
GLN143
4.210
PRO170I
3.743
ASP189
2.697
SER190
3.242
CYS191
2.890
LYS192
3.234
|
|||||
| Ligand Name: {5-(5-Amino-1H-pyrrolo[3,2-B]pyridin-2-YL)-6-hydroxy-3'-nitro-biphenyl-3-YL]-acetic acid | Ligand Info | |||||
| Structure Description | Discovery of Novel Heterocyclic Factor VIIa Inhibitors | PDB:2F9B | ||||
| Method | X-ray diffraction | Resolution | 2.54 Å | Mutation | No | [69] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N1H or .N1H2 or .N1H3 or :3N1H;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60A or .H:60 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.923
CYS42
3.291
HIS57
3.200
CYS58
3.449
PHE59
4.469
LYS60A
3.273
ASP60
3.364
ASP189
3.237
SER190
3.186
CYS191
3.087
LYS192
3.351
|
|||||
| Ligand Name: 3-({1-[3-Carbamimidoyl-1-(4-carbamimidoyl-benzylcarbamoyl)-propylcarbamoyl]-2-methyl-butylsulfamoyl}-methyl)-benzoic acid | Ligand Info | |||||
| Structure Description | Human Factor Viia-Tissue Factor in Complex with peptide-mimetic inhibitor that has two charged groups in P2 and P4 | PDB:1WSS | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [70] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3CB or .3CB2 or .3CB3 or :33CB;style chemicals stick;color identity;select .H:57 or .H:60 or .H:60A or .H:94 or .H:95 or .H:96 or .H:97 or .H:98 or .H:99 or .H:146 or .H:147 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.230
ASP60
2.822
LYS60A
4.685
TYR94
3.223
VAL95
4.951
PRO96
4.416
GLY97
3.185
THR98
2.974
THR99
3.506
ASP146
3.396
ARG147
4.755
PRO170I
4.099
ASP189
2.825
SER190
2.836
|
|||||
| Ligand Name: N-{3-[(2r)-1-{(2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-2-Phenylacetyl}pyrrolidin-2-Yl]-4-(Propan-2-Ylsulfonyl)phenyl}acetamide | Ligand Info | |||||
| Structure Description | FACTOR VIIA IN COMPLEX WITH THE INHIBITOR N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide | PDB:4ZXX | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [50] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4T0 or .4T02 or .4T03 or :34T0;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60A or .H:60 or .H:94 or .H:97 or .H:98 or .H:99 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
2.890
CYS42
2.980
HIS57
2.539
CYS58
2.960
PHE59
4.622
LYS60A
3.225
ASP60
2.608
TYR94
4.393
GLY97
2.582
THR98
3.435
THR99
3.113
ASP189
1.904
SER190
2.405
CYS191
4.074
LYS192
3.223
|
|||||
| Ligand Name: (2s)-N-[(4-Carbamimidoylphenyl)methyl]-2-[[(2r,3r)-3-Methyl-2-(Phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide | Ligand Info | |||||
| Structure Description | Human factor viia-tissue factor complexed with benzylsulfonamide-D-ile-gln-P-aminobenzamidine | PDB:2ZP0 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [71] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PI0 or .PI02 or .PI03 or :3PI0;style chemicals stick;color identity;select .H:57 or .H:60 or .H:94 or .H:95 or .H:96 or .H:97 or .H:98 or .H:99 or .H:146 or .H:147 or .H:170I or .H:170H or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.214
ASP60
3.097
TYR94
3.225
VAL95
4.982
PRO96
4.533
GLY97
3.185
THR98
2.639
THR99
3.398
ASP146
3.958
ARG147
4.588
PRO170I
3.222
SER170H
4.505
ASP189
2.714
SER190
2.715
CYS191
3.719
|
|||||
| Ligand Name: 2-[2-Ethanesulfonylamino-3-(5-propoxy-1H-indol-3-YL)-propionylamino]-pentanedioic acid 5-amide 1-(4-carbamimidoyl-benzylamide) | Ligand Info | |||||
| Structure Description | Human Factor Viia-Tissue Factor Complexed with ethylsulfonamide-D-5-propoxy-Trp-Gln-p-aminobenzamidine | PDB:1WV7 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [63] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5PI or .5PI2 or .5PI3 or :35PI;style chemicals stick;color identity;select .H:57 or .H:60 or .H:94 or .H:96 or .H:97 or .H:98 or .H:99 or .H:170I or .H:170G or .H:170H or .H:170E or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.288
ASP60
3.055
TYR94
3.318
PRO96
4.616
GLY97
3.285
THR98
2.783
THR99
4.712
PRO170I
3.446
ASP170G
3.416
SER170H
3.618
VAL170E
4.633
ASP189
2.740
SER190
2.842
CYS191
3.619
|
|||||
| Ligand Name: L-Alpha-Glutamyl-N-{(1s)-4-{[amino(Iminio)methyl]amino}-1-[(1s)-2-Chloro-1-Hydroxyethyl]butyl}glycinamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Glu-Gly-Arg-Chloromethyl Ketone-Factor VIIa/Soluble Tissue Factor Complex | PDB:2B8O | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [72] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKVGDSPN175 ITEYMFCAGY184 SDGSKDSCKG193 DSGGPHATHY203 RGTWYLTGIV 213 SWGQGCATVG223 HFGVYTRVSQ233 YIEWLQKLMR243 SEPRPGVLLR253 APFP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0GJ or .0GJ2 or .0GJ3 or :30GJ;style chemicals stick;color identity;select .H:42 or .H:57 or .H:146 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-2-({4-[Amino(imino)methyl]phenyl}amino)-N-benzyl-2-(3,4-dimethoxyphenyl)acetamide | Ligand Info | |||||
| Structure Description | tf7a_4380 complex | PDB:1W2K | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [66] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCLQ 170 QSRKSPNITE178 YMFCAGYSDG187 SKDSCKGDSG196 GPHATHYRGT206 WYLTGIVSWG 216 QGCATVGHFG226 VYTRVSQYIE236 WLQKLMRSEP246 RPGVLLRAPF256 P |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .380 or .3802 or .3803 or :3380;style chemicals stick;color identity;select .H:57 or .H:60 or .H:97 or .H:98 or .H:99 or .H:102 or .H:170I or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.385
ASP60
3.815
GLY97
4.576
THR98
3.837
THR99
3.159
ASP102
3.937
PRO170I
3.762
ASP189
2.808
SER190
2.766
CYS191
3.909
LYS192
3.173
SER195
3.182
|
|||||
| Ligand Name: alpha-L-Fucose | Ligand Info | |||||
| Structure Description | Crystal structure of the super-active FVIIa variant VYT in complex with tissue factor | PDB:6R2W | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [6] |
| PDB Sequence |
ANAFLLRPGS
12 LRCKQCSFAR28 IFKDARTKLF40 WISYSDGDQC50 ASSPCQNGGS60 CKDQLQSYIC 70 FCLPAFEGRN80 CETHKDDQLI90 CVNENGGCEQ100 YCSDHTGTKR110 SCRCHEGYSL 120 LADGVSCTPT130 VEYPCGKIPI140 LEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FUC or .FUC2 or .FUC3 or :3FUC;style chemicals stick;color identity;select .L:58 or .L:59 or .L:60 or .L:71 or .L:72 or .L:73 or .L:74; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [(4S,5S)-4-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-chloro-5-hydroxyhexyl]-(diaminomethylidene)azanium | Ligand Info | |||||
| Structure Description | Crystal structure of the super-active FVIIa variant VYT in complex with tissue factor | PDB:6R2W | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [6] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL45 INTIWVVSAA55 HCFDKIKNWR65 NLIAVLGEHD 75 LSEHDGDEQS85 RRVAQVIIPS95 TYVPGTTNHD105 IALLRLHQPV115 VLTDHVVPLC 125 LPERTFSERT135 LAFVRFSLVS145 GWGQLLDRGA155 TALELMVLNV165 PRVMTQDCEA 175 SYPGKITEYM185 FCAGYSDGSK195 DSCKGDSGGP205 HATHYRGTWY215 LTGIVSWGQG 225 CATVGHFGVY235 TRVSQYIEWL245 QKLMRSEPRP255 GVLLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0Z7 or .0Z72 or .0Z73 or :30Z7;style chemicals stick;color identity;select .H:41 or .H:54 or .H:56 or .H:57 or .H:100 or .H:101 or .H:102 or .H:105 or .H:177 or .H:180 or .H:196 or .H:197 or .H:198 or .H:199 or .H:200 or .H:201 or .H:202 or .H:220 or .H:221 or .H:222 or .H:223 or .H:224 or .H:225 or .H:226 or .H:227 or .H:232 or .H:233 or .H:234 or .H:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS41
3.649
ALA54
4.671
HIS56
1.433
CYS57
3.878
GLY100
2.509
THR101
2.592
THR102
2.018
ASP105
4.030
TYR177
4.721
LYS180
3.740
ASP196
1.944
SER197
2.052
CYS198
2.789
LYS199
2.253
GLY200
1.842
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-Propanol | Ligand Info | |||||
| Structure Description | Crystal Structure of a FVIIa-Trypsin Chimera (FT) in Complex with Soluble Tissue Factor | PDB:4YLQ | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [73] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCEA 170 SFPGKITEYM180 FCAGYSDGSK188 DSCKGDSGGP198 HATHYRGTWY208 LTGIVSWGQG 218 CATVGHFGVY228 TRVSQYIEWL238 QKLMRSEPRP248 GVLLRAPFP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .POL or .POL2 or .POL3 or :3POL;style chemicals stick;color identity;select .H:170 or .H:171 or .H:222 or .H:223 or .H:224; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of uninhibited factor VIIa link its cofactor and substrate-assisted activation to specific interactions. J Mol Biol. 2002 Sep 20;322(3):591-603. | ||||
| REF 2 | Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) | ||||
| REF 3 | Crystal Structure of a Factor VIIa complex | ||||
| REF 4 | High resolution structures of p-aminobenzamidine- and benzamidine-VIIa/soluble tissue factor: unpredicted conformation of the 192-193 peptide bond and mapping of Ca2+, Mg2+, Na+, and Zn2+ sites in factor VIIa. J Biol Chem. 2006 Aug 25;281(34):24873-88. | ||||
| REF 5 | Ligand Induced Conformational Transitions of Tissue Factor. Crystal Structure of the Tissue Factor:Factor VIIa Complex. | ||||
| REF 6 | Beating tissue factor at its own game: Design and properties of a soluble tissue factor-independent coagulation factor VIIa. J Biol Chem. 2020 Jan 10;295(2):517-528. | ||||
| REF 7 | Structural basis of Notch O-glucosylation and O-xylosylation by mammalian protein-O-glucosyltransferase 1 (POGLUT1). Nat Commun. 2017 Aug 4;8(1):185. | ||||
| REF 8 | Crystal Structure of a Factor VIIa complex | ||||
| REF 9 | Crystal Structure of a Factor VIIa complex | ||||
| REF 10 | Crystal Structure of a Factor VIIa complex | ||||
| REF 11 | Crystal Structure of a Factor VIIa complex | ||||
| REF 12 | Crystal Structure of a Factor VIIa complex | ||||
| REF 13 | Crystal Structure of a Factor VIIa complex | ||||
| REF 14 | Crystal Structure of a Factor VIIa complex | ||||
| REF 15 | Crystal Structure of a Factor VIIa complex | ||||
| REF 16 | Crystal Structure of a Factor VIIa complex | ||||
| REF 17 | Discovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold. Bioorg Med Chem Lett. 2013 Sep 15;23(18):5239-43. | ||||
| REF 18 | Crystal Structure of a Factor VIIa complex | ||||
| REF 19 | Crystal Structure of a Factor VIIa complex | ||||
| REF 20 | Crystal Structure of a Factor VIIa complex | ||||
| REF 21 | Crystal Structure of a Factor VIIa complex | ||||
| REF 22 | Dose-dependent antithrombotic activity of an orally active tissue factor/factor VIIa inhibitor without concomitant enhancement of bleeding propensity. Bioorg Med Chem. 2006 Aug 1;14(15):5357-69. | ||||
| REF 23 | Crystal Structure of a Factor VIIa complex | ||||
| REF 24 | Crystal Structure of a Factor VIIa complex | ||||
| REF 25 | Crystal Structure of a Factor VIIa complex | ||||
| REF 26 | Crystal Structure of a Factor VIIa complex | ||||
| REF 27 | Crystal Structure of a Factor VIIa complex | ||||
| REF 28 | The discovery of fluoropyridine-based inhibitors of the factor VIIa/TF complex--Part 2. Bioorg Med Chem Lett. 2006 Feb 15;16(4):1060-4. | ||||
| REF 29 | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors. Bioorg Med Chem Lett. 2016 Oct 15;26(20):5051-5057. | ||||
| REF 30 | Crystal Structure of a Factor VIIa complex | ||||
| REF 31 | Nonbenzamidine acylsulfonamide tissue factor-factor VIIa inhibitors. Bioorg Med Chem Lett. 2013 Sep 15;23(18):5244-8. | ||||
| REF 32 | Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) | ||||
| REF 33 | Selective and orally bioavailable phenylglycine tissue factor/factor VIIa inhibitors. Bioorg Med Chem Lett. 2005 Dec 1;15(23):5344-52. | ||||
| REF 34 | Discovery and gram-scale synthesis of BMS-593214, a potent, selective FVIIa inhibitor. Bioorg Med Chem Lett. 2013 Apr 15;23(8):2432-5. | ||||
| REF 35 | Crystal Structure of a Factor VIIa complex | ||||
| REF 36 | Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett. 2016 Nov 1;8(1):67-72. | ||||
| REF 37 | Crystal Structure of a Factor VIIa complex | ||||
| REF 38 | Crystal Structure of a Factor VIIa complex | ||||
| REF 39 | Crystal Structure of a Factor VIIa complex | ||||
| REF 40 | Design and synthesis of bicyclic pyrazinone and pyrimidinone amides as potent TF-FVIIa inhibitors. Bioorg Med Chem Lett. 2013 Mar 15;23(6):1604-7. | ||||
| REF 41 | Discovery of novel hydroxy pyrazole based factor IXa inhibitor. Bioorg Med Chem Lett. 2006 May 15;16(10):2796-9. | ||||
| REF 42 | Crystal Structure of a Factor VIIa complex | ||||
| REF 43 | Crystal Structure of a Factor VIIa complex | ||||
| REF 44 | Probing the S2 site of factor VIIa to generate potent and selective inhibitors: the structure of BCX-3607 in complex with tissue factor-factor VIIa. Acta Crystallogr D Biol Crystallogr. 2007 Jun;63(Pt 6):689-97. | ||||
| REF 45 | A selective, slow binding inhibitor of factor VIIa binds to a nonstandard active site conformation and attenuates thrombus formation in vivo. J Biol Chem. 2005 Mar 11;280(10):9160-9. | ||||
| REF 46 | Structure-based design and synthesis of pyrazinones containing novel P1 'side pocket' moieties as inhibitors of TF/VIIa. Bioorg Med Chem Lett. 2005 Jun 15;15(12):3006-11. | ||||
| REF 47 | The crystal structure of the complex of blood coagulation factor VIIa with soluble tissue factor. Nature. 1996 Mar 7;380(6569):41-6. | ||||
| REF 48 | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA). J Mol Biol. 2004 Nov 19;344(2):527-47. | ||||
| REF 49 | Engineering the substrate and inhibitor specificities of human coagulation Factor VIIa. Biochem J. 2007 Aug 1;405(3):429-38. | ||||
| REF 50 | Structure-Based Design of Macrocyclic Coagulation Factor VIIa Inhibitors. J Med Chem. 2015 Aug 13;58(15):6225-36. | ||||
| REF 51 | Atropisomer Control in Macrocyclic Factor VIIa Inhibitors. J Med Chem. 2016 Apr 28;59(8):4007-18. | ||||
| REF 52 | Design and synthesis of potent, selective phenylimidazole-based FVIIa inhibitors. Bioorg Med Chem Lett. 2015;25(10):2169-73. | ||||
| REF 53 | Crystal Structure of a Factor VIIa complex | ||||
| REF 54 | Discovery of novel P1 groups for coagulation factor VIIa inhibition using fragment-based screening. J Med Chem. 2015 Mar 26;58(6):2799-808. | ||||
| REF 55 | Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett. 2013 Dec 26;5(2):188-92. | ||||
| REF 56 | Novel interactions of large P3 moiety and small P4 moiety in the binding of the peptide mimetic factor VIIa inhibitor. Biochem Biophys Res Commun. 2005 Jan 28;326(4):859-65. | ||||
| REF 57 | Human factor viia-tissue factor complexed with highly selective peptide inhibitor | ||||
| REF 58 | Crystal Structure of a Factor VIIa complex | ||||
| REF 59 | Factor VIIa inhibitors: chemical optimization, preclinical pharmacokinetics, pharmacodynamics, and efficacy in an arterial baboon thrombosis model. Bioorg Med Chem Lett. 2006 Apr 1;16(7):2037-41. | ||||
| REF 60 | Tetrahydroquinoline derivatives as potent and selective factor XIa inhibitors. J Med Chem. 2014 Feb 13;57(3):955-69. | ||||
| REF 61 | Neutral macrocyclic factor VIIa inhibitors. Bioorg Med Chem Lett. 2017 Jun 15;27(12):2650-2654. | ||||
| REF 62 | Novel 5-azaindole factor VIIa inhibitors. Bioorg Med Chem Lett. 2006 Jun 15;16(12):3197-200. | ||||
| REF 63 | Structure-based design of P3 moieties in the peptide mimetic factor VIIa inhibitor. Biochem Biophys Res Commun. 2005 Feb 11;327(2):589-96. | ||||
| REF 64 | Crystal Structure of a Factor VIIa complex | ||||
| REF 65 | Design and synthesis of peptidomimetic factor VIIa inhibitors. Chem Pharm Bull (Tokyo). 2010 Jan;58(1):38-44. | ||||
| REF 66 | Design of selective phenylglycine amide tissue factor/factor VIIa inhibitors. Bioorg Med Chem Lett. 2005 Feb 1;15(3):817-22. | ||||
| REF 67 | Crystal structure of human factor VIIa/tissue factor in complex with peptide mimetic inhibitor. Biochem Biophys Res Commun. 2004 Nov 26;324(4):1227-33. | ||||
| REF 68 | The discovery of fluoropyridine-based inhibitors of the Factor VIIa/TF complex. Bioorg Med Chem Lett. 2005 Nov 1;15(21):4752-6. | ||||
| REF 69 | Discovery of novel heterocyclic factor VIIa inhibitors. Bioorg Med Chem Lett. 2006 Apr 15;16(8):2270-3. | ||||
| REF 70 | Structure of human factor VIIa/tissue factor in complex with a peptide-mimetic inhibitor: high selectivity against thrombin by introducing two charged groups in P2 and P4. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2005 Feb 1;61(Pt 2):169-73. | ||||
| REF 71 | Peptide Mimetic Factor VIIa Inhibitor: Importance of Hydrophilic Pocket in S2 Site to Improve Selectivity aganist Thrombin | ||||
| REF 72 | Crystal Structure of Factor VIIa/soluble Tissue Factor complexed with Glu-Gly-Arg-Chloromethyl ketone | ||||
| REF 73 | Molecular Basis of Enhanced Activity in Factor VIIa-Trypsin Variants Conveys Insights into Tissue Factor-mediated Allosteric Regulation of Factor VIIa Activity. J Biol Chem. 2016 Feb 26;291(9):4671-83. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.