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 | Benzamidine | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)C(=N)N | ||||
| InChI | 1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) | ||||
| InChIKey | PXXJHWLDUBFPOL-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 2332 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1KLI Cofactor-and substrate-assisted activation of factor VIIa | ||||||
| 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 |
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| PDB ID: 3TH2 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 | 1.72 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 |
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| PDB ID: 4IBL Rubidium Sites in Blood Coagulation Factor VIIa | ||||||
| Method | X-ray diffraction | Resolution | 1.80 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 |
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| PDB ID: 2AER Crystal Structure of Benzamidine-Factor VIIa/Soluble Tissue Factor complex. | ||||||
| Method | X-ray diffraction | Resolution | 1.87 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 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BEN or .BEN2 or .BEN3 or :3BEN;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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5PB1 Crystal Structure of Factor VIIa in complex with benzenecarboximidamide | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [5] |
| 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
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BEN or .BEN2 or .BEN3 or :3BEN;style chemicals stick;color identity;select .D:398 or .D:399 or .D:400 or .D:401 or .D:404 or .D:422 or .D:423 or .D:424 or .D:425 or .D:426 or .D:427 or .D:428 or .D:429 or .D:435 or .D:436 or .D:437; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1JBU Coagulation Factor VII Zymogen (EGF2/Protease) in Complex with Inhibitory Exosite Peptide A-183 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| PDB Sequence |
KVCPKGECPW
29 QVLLLVNGAQ40 LCGGTLINTI50 WVVSAAHCFD60 KIKNWRNLIA66 VLGEHDHDGD 79 EQSRRVAQVI89 IPSTYVPGTT99 NHDIALLRLH109 QPVVLTDHVV119 PLCLPERTFS 129 ERTLAFVRFS136 LVSGWTALEL155 MVLNVPRLMT165 QDCLQQSRKV170E GDSPNITEYM 180 FCAGYSDGSK188 DSCKGDSGGP198 HATHYRGTWY208 LTGIVSWGQG219 CATVGHFGVY 228 TRVSQYIEWL238 QKLMRSEPRP248 GVLLRAPFP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BEN or .BEN2 or .BEN3 or :3BEN;style chemicals stick;color identity;select .H:35 or .H:37 or .H:39 or .H:40 or .H:41 or .H:60C or .H:61; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| 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 | Structure of human factor VIIa-soluble tissue factor with calcium, magnesium and rubidium. doi:10.1107/S2059798321003922. | ||||
| 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 | Crystal Structure of a Factor VIIa complex | ||||
| REF 6 | The factor VII zymogen structure reveals reregistration of beta strands during activation. Structure. 2001 Jul 3;9(7):627-36. | ||||
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