Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| 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 | |||
| Canonical SMILES | CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(CCl)O | ||||
| InChI | 1S/C26H38ClN7O7S/c1-34(2)20-9-3-7-17-16(20)6-4-10-22(17)42(40,41)33-19(11-12-24(37)38)25(39)31-15-23(36)32-18(21(35)14-27)8-5-13-30-26(28)29/h3-4,6-7,9-10,18-19,21,33,35H,5,8,11-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)/t18-,19-,21+/m0/s1 | ||||
| InChIKey | AKFRXQNHCCSRJN-IRFCIJBXSA-N | ||||
| PubChem Compound ID | 137347859 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3TH4 Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) Domains of Vitamin K-Dependent Clotting Factors At Physiological Ca2+ | ||||||
| Method | X-ray diffraction | Resolution | 1.80 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 |
|||||
|
|
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
|
|||||
| PDB ID: 1CVW Crystal structure of active site-inhibited human coagulation factor VIIA (DES-GLA) | ||||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [2] |
| 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 |
|||||
|
|
CYS42
4.442
HIS57
1.413
CYS58
4.230
THR99
3.828
PRO170I
3.695
ASP170G
4.664
GLY170F
3.992
SER170H
4.951
ASP189
2.716
SER190
2.767
CYS191
3.747
LYS192
2.616
GLY193
3.141
|
|||||
| PDB ID: 3TH3 Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) Domains of Vitamin K-Dependent Clotting Factors At Physiological Ca2+ | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [3] |
| 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 |
|||||
|
|
CYS42
4.410
HIS57
1.482
CYS58
4.727
THR99
3.874
PRO170I
3.918
ASP170G
3.813
ASP189
2.820
SER190
3.131
CYS191
3.370
LYS192
2.586
GLY193
4.575
ASP194
4.473
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) | ||||
| REF 2 | Crystal structure of active site-inhibited human coagulation factor VIIa (des-Gla). J Struct Biol. 1999 Oct;127(3):213-23. | ||||
| REF 3 | Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) | ||||
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