Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
FA7_HUMAN
Ligand General Information  Top
Ligand Name [(4S,5S)-4-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-chloro-5-hydroxyhexyl]-(diaminomethylidene)azanium Ligand Info
Canonical SMILES CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC[NH+]=C(N)N)C(CCl)O
InChI 1S/C27H37ClN6O4/c1-18(35)32-22(15-19-9-4-2-5-10-19)25(37)34-23(16-20-11-6-3-7-12-20)26(38)33-21(24(36)17-28)13-8-14-31-27(29)30/h2-7,9-12,21-24,36H,8,13-17H2,1H3,(H,32,35)(H,33,38)(H,34,37)(H4,29,30,31)/p+1/t21-,22+,23-,24+/m0/s1
InChIKey SPENPXIFXGPVHG-UARRHKHWSA-O
PubChem Compound ID 137347915
Drug Binding Sites of Target  Top
PDB ID: 6R2W      Crystal structure of the super-active FVIIa variant VYT in complex with tissue factor
Method X-ray diffraction Resolution 1.25 Å Mutation Yes [1]
PDB Sequence
IVGGKVCPKG
25
ECPWQVLLLV
35
NGAQLCGGTL
45
INTIWVVSAA
55
HCFDKIKNWR
65

NLIAVLGEHD
75
LSEHDGDEQS
85
RRVAQVIIPS
95
TYVPGTTNHD
105
IALLRLHQPV
115

VLTDHVVPLC
125
LPERTFSERT
135
LAFVRFSLVS
145
GWGQLLDRGA
155
TALELMVLNV
165

PRVMTQDCEA
175
SYPGKITEYM
185
FCAGYSDGSK
195
DSCKGDSGGP
205
HATHYRGTWY
215

LTGIVSWGQG
225
CATVGHFGVY
235
TRVSQYIEWL
245
QKLMRSEPRP
255
GVLLRAPFP
Residue
Distance (Å)
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
Residue
Distance (Å)
ASP201
2.760
SER202
1.374
VAL220
2.690
SER221
1.985
TRP222
2.498
GLY223
2.036
GLN224
2.822
GLY225
1.916
CYS226
2.464
ALA227
3.330
PHE232
4.535
GLY233
2.646
VAL234
3.995
TYR235
3.552
PDB ID: 4YLQ      Crystal Structure of a FVIIa-Trypsin Chimera (FT) in Complex with Soluble Tissue Factor
Method X-ray diffraction Resolution 1.40 Å Mutation Yes [2]
PDB Sequence
IVGGKVCPKG
25
ECPWQVLLLV
35
NGAQLCGGTL
46
INTIWVVSAA
56
HCFDKIKNWR
62

NLIAVLGEHD
72
LSEHDGDEQS
82
RRVAQVIIPS
92
TYVPGTTNHD
102
IALLRLHQPV
112

VLTDHVVPLC
122
LPERTFSERT
129C
LAFVRFSLVS
139
GWGQLLDRGA
150
TALELMVLNV
160

PRLMTQDCEA
170
SFPGKITEYM
180
FCAGYSDGSK
188
DSCKGDSGGP
198
HATHYRGTWY
208

LTGIVSWGQG
218
CATVGHFGVY
228
TRVSQYIEWL
238
QKLMRSEPRP
248
GVLLRAPFP
Residue
Distance (Å)
CYS41
3.576
ALA55
4.870
HIS57
1.452
CYS58
3.905
ASP60
3.521
TYR94
3.137
VAL95
4.768
PRO96
4.370
GLY97
2.389
THR98
2.291
THR99
2.402
ASN100
4.810
ASP102
2.838
ASP189
2.048
SER190
2.367
CYS191
2.649
LYS192
2.239
Residue
Distance (Å)
GLY193
1.722
ASP194
2.788
SER195
1.397
VAL213
2.575
SER214
1.947
TRP215
2.458
GLY216
2.110
GLN217
2.912
GLY218
1.955
CYS219
2.600
ALA220
3.426
THR221
4.832
PHE225
4.500
GLY226
2.575
VAL227
3.962
TYR228
4.108
References  Top
REF 1 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 2 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.

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