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 | D-Phenylalanyl-N-[(2s,3s)-6-{[amino(Iminio)methyl]amino}-1-Chloro-2-Hydroxyhexan-3-Yl]-L-Phenylalaninamide | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC[NH+]=C(N)N)C(CCl)O)N | ||||
| InChI | 1S/C25H35ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,33H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/p+1/t19-,20+,21+,22-/m1/s1 | ||||
| InChIKey | ZKHBINZTIMXMQW-CLAROIROSA-O | ||||
| PubChem Compound ID | 137347913 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1DAN Complex of active site inhibited human blood coagulation factor VIIA with human recombinant soluble tissue factor | ||||||
| Method | X-ray diffraction | Resolution | 2.00 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
4.258
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
|
|||||
| PDB ID: 3ELA Crystal structure of active site inhibited coagulation factor VIIA mutant in complex with soluble tissue factor | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
| PDB Sequence |
IVGGKDCPKG
162 ECPWQVLLLV172 NGAQLCGGTL182 INTIWVVSAA192 HCFDKIKNWR202 NLIAVLGEHD 212 LSEHDGDEQS222 RRVAQVIIPS232 TYVPGTTNHD242 IALLRLHQPV252 VLTDHVVPLC 262 LPERTFSERT272 LAFVRFSLVS282 GWGQLLDRGA292 TALVLQVLNV302 PRLMTQDCLQ 312 QSRKVGDSPN322 ITEYMFCAGY332 SDGSKDSCKG342 DSGGPHATHY352 RGTWYLTGIV 362 SWGQGCATVG372 HFGVYTRVSQ382 YIEWLQKLMR392 SEPRPGVLLR402 APFP |
|||||
|
|
CYS178
4.452
HIS193
1.407
CYS194
4.406
GLY237
3.156
THR238
3.649
THR239
3.921
ASP319
3.683
SER320
3.964
PRO321
4.207
ASP338
2.433
SER339
2.762
CYS340
3.082
LYS341
3.722
GLY342
2.775
|
|||||
| PDB ID: 1QFK STRUCTURE OF HUMAN FACTOR VIIA AND ITS IMPLICATIONS FOR THE TRIGGERING OF BLOOD COAGULATION | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [3] |
| PDB Sequence |
IVGGKVCPKG
162 ECPWQVLLLV172 NGAQLCGGTL182 INTIWVVSAA192 HCFDKIKNWR202 NLIAVLGEHD 212 LSEHDGDEQS222 RRVAQVIIPS232 TYVPGTTNHD242 IALLRLHQPV252 VLTDHVVPLC 262 LPERTFSERT272 LAFVRFSLVS282 GWGQLLDRGA292 TALELMVLNV302 PRLMTQDCLQ 312 QSVGDSPNIT324 EYMFCAGYSD334 GSKDSCKGDS344 GGPHATHYRG354 TWYLTGIVSW 364 GQGCATVGHF374 GVYTRVSQYI384 EWLQKLMRSE394 PRPGVLLRAP404 FP |
|||||
|
|
CYS178
4.277
HIS193
1.503
CYS194
4.352
ASP196
3.965
TYR234
4.073
GLY237
3.956
THR238
3.251
THR239
3.489
ASP242
3.731
ASP319
4.488
SER320
3.793
PRO321
3.487
ASP338
2.598
SER339
2.724
CYS340
3.402
|
|||||
| PDB ID: 1J9C Crystal Structure of tissue factor-factor VIIa complex | ||||||
| Method | X-ray diffraction | Resolution | 2.90 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 .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
4.415
HIS57
1.489
CYS58
4.095
GLY97
2.977
THR98
2.899
THR99
3.845
PRO170I
3.724
ASP189
2.709
SER190
3.176
CYS191
3.230
LYS192
2.369
GLY193
4.292
ASP194
4.107
|
|||||
| PDB ID: 1DVA Crystal Structure of the Complex Between the Peptide Exosite Inhibitor E-76 and Coagulation Factor VIIA | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [5] |
| 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:102 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:225 or .H:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.501
HIS57
1.499
CYS58
4.728
GLY97
3.322
THR98
2.824
THR99
3.576
ASP102
4.127
PRO170I
4.326
ASP189
2.714
SER190
2.848
CYS191
3.638
LYS192
3.593
|
|||||
| PDB ID: 4Z6A Crystal Structure of a FVIIa-Trypsin Chimera (YT) in Complex with Soluble Tissue Factor | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [6] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCEA 170 SYPGKITEYM180 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 .0Z6 or .0Z62 or .0Z63 or :30Z6;style chemicals stick;color identity;select .H:41 or .H:55 or .H:57 or .H:58 or .H:94 or .H:97 or .H:98 or .H:99 or .H:102 or .H:172 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:218 or .H:219 or .H:220 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
|
CYS41
3.697
ALA55
4.728
HIS57
1.433
CYS58
3.611
TYR94
4.753
GLY97
2.791
THR98
2.433
THR99
2.304
ASP102
4.091
TYR172
4.936
ASP189
1.880
SER190
2.266
CYS191
2.655
LYS192
2.360
GLY193
1.911
|
|||||
| PDB ID: 4ZMA Crystal Structure of a FVIIa-Trypsin Chimera (ST) in Complex with Soluble Tissue Factor | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [6] |
| PDB Sequence |
IVGGKVCPKG
25 ECPWQVLLLV35 NGAQLCGGTL46 INTIWVVSAA56 HCFDKIKNWR62 NLIAVLGEHD 72 LSEHDGDEQS82 RRVAQVIIPS92 TYVPGTTNHD102 IALLRLHQPV112 VLTDHVVPLC 122 LPERTFSERT129C LAFVRFSLVS139 GWGQLLDRGA150 TALELMVLNV160 PRLMTQDCEA 170 SGKITEYMFC182 AGYSDGSKDS190 CKGDSGGPHA200 THYRGTWYLT210 GIVSWGQGCA 220 TVGHFGVYTR230 VSQYIEWLQK240 LMRSEPRPGV250 LLRAPFP
|
|||||
|
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:41 or .H:55 or .H:57 or .H:58 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: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:218 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
|
CYS41
3.550
ALA55
3.754
HIS57
0.904
CYS58
3.066
GLY97
2.488
THR98
2.479
THR99
2.365
ASP102
4.889
ASP189
2.258
SER190
2.431
CYS191
3.040
LYS192
2.624
GLY193
3.189
ASP194
3.614
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The crystal structure of the complex of blood coagulation factor VIIa with soluble tissue factor. Nature. 1996 Mar 7;380(6569):41-6. | ||||
| REF 2 | Mechanism of the Ca2+-induced enhancement of the intrinsic factor VIIa activity. J Biol Chem. 2008 Sep 19;283(38):25863-70. | ||||
| REF 3 | Structure of human factor VIIa and its implications for the triggering of blood coagulation. Proc Natl Acad Sci U S A. 1999 Aug 3;96(16):8925-30. | ||||
| REF 4 | Ligand Induced Conformational Transitions of Tissue Factor. Crystal Structure of the Tissue Factor:Factor VIIa Complex. | ||||
| REF 5 | Peptide exosite inhibitors of factor VIIa as anticoagulants. Nature. 2000 Mar 30;404(6777):465-70. | ||||
| REF 6 | 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.