Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T72702 | Target Info | |||
| Target Name | Tissue factor (F3) | ||||
| Synonyms | Thromboplastin; TF; F3; Coagulation factor III; CD142 antigen | ||||
| Target Type | Successful Target | ||||
| Gene Name | F3 | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Gamma-Carboxy-Glutamic Acid | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)C(=O)O)C(C(=O)O)N | ||||
| InChI | 1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1 | ||||
| InChIKey | UHBYWPGGCSDKFX-VKHMYHEASA-N | ||||
| PubChem Compound ID | 104625 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| 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 | [1] |
| PDB Sequence |
TNTVAAYNLT
13 WKSTNFKTIL23 EWEPKPVNQV33 YTVQISTKSG43 DWKSKCFYTT53 DTECDLTDEI 63 VKDVKQTYLA73 RVFSYPAGEP92 LYENSPEFTP102 YLETNLGQPT112 IQSFEQVGTK 122 VNVTVEDERT132 LVRRNNTFLS142 LRDVFGKDLI152 YTLYYWKSSS162 SGKKTAKTNT 172 NEFLIDVDKG182 ENYCFSVQAV192 IPSRTVNRKS202 TDSPVECM
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| PDB ID: 1WTG Human Factor Viia-Tissue Factor Complexed with ethylsulfonamide-D-biphenylalanine-Gln-p-aminobenzamidine | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
| PDB Sequence |
TVAAYNLTWK
15 STNFKTILEW25 EPKPVNQVYT35 VQISTKSGDW45 KSKCFYTTDT55 ECDLTDEIVK 65 DVKQTYLARV75 FSYPEPLYEN96 SPEFTPYLET106 NLGQPTIQSF116 EQVGTKVNVT 126 VEDERTLVRR136 NNTFLSLRDV146 FGKDLIYTLY156 YWKSGKKTAK169 TNTNEFLIDV 179 DKGENYCFSV189 QAVIPSRTVN199 RKSTDSPVEC209 M
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| PDB ID: 1WUN Human Factor Viia-Tissue Factor Complexed with ethylsulfonamide-D-Trp-Gln-p-aminobenzamidine | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
TVAAYNLTWK
15 STNFKTILEW25 EPKPVNQVYT35 VQISTKSGDW45 KSKCFYTTDT55 ECDLTDEIVK 65 DVKQTYLARV75 FSYPEPLYEN96 SPEFTPYLET106 NLGQPTIQSF116 EQVGTKVNVT 126 VEDERTLVRR136 NNTFLSLRDV146 FGKDLIYTLY156 YWKSGKKTAK169 TNTNEFLIDV 179 DKGENYCFSV189 QAVIPSRTVN199 RKSTDSPVEC209 M
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| PDB ID: 1WQV Human Factor Viia-Tissue Factor Complexed with propylsulfonamide-D-Thr-Met-p-aminobenzamidine | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [4] |
| PDB Sequence |
TVAAYNLTWK
15 STNFKTILEW25 EPKPVNQVYT35 VQISTKSGDW45 KSKCFYTTDT55 ECDLTDEIVK 65 DVKQTYLARV75 FSYPEPLYEN96 SPEFTPYLET106 NLGQPTIQSF116 EQVGTKVNVT 126 VEDERTLVRR136 NNTFLSLRDV146 FGKDLIYTLY156 YWKSGKKTAK169 TNTNEFLIDV 179 DKGENYCFSV189 QAVIPSRTVN199 RKSTDSPVEC209 M
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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 .CGU or .CGU2 or .CGU3 or :3CGU;style chemicals stick;color identity;select .T:156 or .T:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2ZZU Human Factor VIIA-Tissue Factor Complexed with ethylsulfonamide-D-5-(3-carboxybenzyloxy)-Trp-Gln-p-aminobenzamidine | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [5] |
| PDB Sequence |
TVAAYNLTWK
15 STNFKTILEW25 EPKPVNQVYT35 VQISTKSGDW45 KSKCFYTTDT55 ECDLTDEIVK 65 DVKQTYLARV75 FSYPEPLYEN96 SPEFTPYLET106 NLGQPTIQSF116 EQVGTKVNVT 126 VEDERTLVRR136 NNTFLSLRDV146 FGKDLIYTLY156 YWKSGKKTAK169 TNTNEFLIDV 179 DKGENYCFSV189 QAVIPSRTVN199 RKSTDSPVEC209 M
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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 .CGU or .CGU2 or .CGU3 or :3CGU;style chemicals stick;color identity;select .T:156 or .T:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1WSS Human Factor Viia-Tissue Factor in Complex with peptide-mimetic inhibitor that has two charged groups in P2 and P4 | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [6] |
| PDB Sequence |
TVAAYNLTWK
15 STNFKTILEW25 EPKPVNQVYT35 VQISTKSGDW45 KSKCFYTTDT55 ECDLTDEIVK 65 DVKQTYLARV75 FSYPEPLYEN96 SPEFTPYLET106 NLGQPTIQSF116 EQVGTKVNVT 126 VEDERTLVRR136 NNTFLSLRDV146 FGKDLIYTLY156 YWKSGKKTAK169 TNTNEFLIDV 179 DKGENYCFSV189 QAVIPSRTVN199 RKSTDSPVEC209 M
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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 .CGU or .CGU2 or .CGU3 or :3CGU;style chemicals stick;color identity;select .T:156 or .T:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1WV7 Human Factor Viia-Tissue Factor Complexed with ethylsulfonamide-D-5-propoxy-Trp-Gln-p-aminobenzamidine | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [3] |
| PDB Sequence |
TVAAYNLTWK
15 STNFKTILEW25 EPKPVNQVYT35 VQISTKSGDW45 KSKCFYTTDT55 ECDLTDEIVK 65 DVKQTYLARV75 FSYPEPLYEN96 SPEFTPYLET106 NLGQPTIQSF116 EQVGTKVNVT 126 VEDERTLVRR136 NNTFLSLRDV146 FGKDLIYTLY156 YWKSGKKTAK169 TNTNEFLIDV 179 DKGENYCFSV189 QAVIPSRTVN199 RKSTDSPVEC209 M
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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 .CGU or .CGU2 or .CGU3 or :3CGU;style chemicals stick;color identity;select .T:156 or .T:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2ZP0 Human factor viia-tissue factor complexed with benzylsulfonamide-D-ile-gln-P-aminobenzamidine | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [7] |
| PDB Sequence |
TVAAYNLTWK
15 STNFKTILEW25 EPKPVNQVYT35 VQISTKSGDW45 KSKCFYTTDT55 ECDLTDEIVK 65 DVKQTYLARV75 FSYPEPLYEN96 SPEFTPYLET106 NLGQPTIQSF116 EQVGTKVNVT 126 VEDERTLVRR136 NNTFLSLRDV146 FGKDLIYTLY156 YWKSGKKTAK169 TNTNEFLIDV 179 DKGENYCFSV189 QAVIPSRTVN199 RKSTDSPVEC209 M
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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 .CGU or .CGU2 or .CGU3 or :3CGU;style chemicals stick;color identity;select .T:156 or .T:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1Z6J Crystal Structure of a ternary complex of Factor VIIa/Tissue Factor/Pyrazinone Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [8] |
| PDB Sequence |
SGTTNTVAAY
10 NLTWKSTNFK20 TILEWEPKPV30 NQVYTVQIST40 KSGDWKSKCF50 YTTDTECDLT 60 DEIVKDVKQT70 YLARVFSYPA80 GNVESTEPLY94 ENSPEFTPYL104 ETNLGQPTIQ 114 SFEQVGTKVN124 VTVEDERTLV134 RRNNTFLSLR144 DVFGKDLIYT154 LYYWKSSSSG 164 KKTAKTNTNE174 FLIDVDKGEN184 YCFSVQAVIP194 SRTVNRKSTD204 SPVECMG |
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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 .CGU or .CGU2 or .CGU3 or :3CGU;style chemicals stick;color identity;select .T:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| 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 | [9] |
| PDB Sequence |
SGTTNTVAAY
10 NLTWKSTNFK20 TILEWEPKPV30 NQVYTVQIST40 KSGDWKSKCF50 YTTDTECDLT 60 DEIVKDVKQT70 YLARVFSYPA80 GNVESTGSAG90 EPLYENSPEF100 TPYLETNLGQ 110 PTIQSFEQVG120 TKVNVTVEDE130 RTLVRRNNTF140 LSLRDVFGKD150 LIYTLYYWKS 160 SSSGKKTAKT170 NTNEFLIDVD180 KGENYCFSVQ190 AVIPSRTVNR200 KSTDSPVECM 210
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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 .CGU or .CGU2 or .CGU3 or :3CGU;style chemicals stick;color identity;select .T:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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 | [10] |
| PDB Sequence |
TVAAYNLTWK
15 STNFKTILEW25 EPKPVNQVYT35 VQISTKSGDW45 KSKCFYTTDT55 ECDLTDEIVK 65 DVKQTYLARV75 FSYPAGNGEP92 LYENSPEFTP102 YLETNLGQPT112 IQSFEQVGTK 122 VNVTVEDERT132 LVRRNNTFLS142 LRDVFGKDLI152 YTLYYWKSSS162 SGKKTAKTNT 172 NEFLIDVDKG182 ENYCFSVQAV192 IPSRTVNRKS202 TDSPVECM
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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 .CGU or .CGU2 or .CGU3 or :3CGU;style chemicals stick;color identity;select .T:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| 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 | [11] |
| PDB Sequence |
EPLYENSPEF
100 TPYLETNLGQ110 PTIQSFEQVG120 TKVNVTVEDE130 RTLVRRNNTF140 LSLRDVFGKD 150 LIYTLYYWSG164 KKTAKTNTNE174 FLIDVDKGEN184 YCFSVQAVIP194 SRTVNRKSTD 204 SPVECM
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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 .CGU or .CGU2 or .CGU3 or :3CGU;style chemicals stick;color identity;select .U:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2EC9 Crystal structure analysis of human Factor VIIa , Souluble tissue factor complexed with BCX-3607 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
EPLYENSPEF
100 TPYLETNLGQ110 PTIQSFEQVG120 TKVNVTVEDE130 RTLVRRNNTF140 LSLRDVFGKD 150 LIYTLYYWSG164 KKTAKTNTNE174 FLIDVDKGEN184 YCFSVQAVIP194 SRTVNRKSTD 204 SPVECM
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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 .CGU or .CGU2 or .CGU3 or :3CGU;style chemicals stick;color identity;select .U:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2C4F crystal structure of factor VII.stf complexed with pd0297121 | ||||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [13] |
| PDB Sequence |
EPLYENSPEF
100 TPYLETNLGQ110 PTIQSFEQVG120 TKVNVTVEDE130 RTLVRRNNTF140 LSLRDVFGKD 150 LIYTLYYWSG164 KKTAKTNTNE174 FLIDVDKGEN184 YCFSVQAVIP194 SRTVNRKSTD 204 SPVECM
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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 .CGU or .CGU2 or .CGU3 or :3CGU;style chemicals stick;color identity;select .U:165; 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 | 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. | ||||
| REF 2 | 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 3 | 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 4 | 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 5 | Design and synthesis of peptidomimetic factor VIIa inhibitors. Chem Pharm Bull (Tokyo). 2010 Jan;58(1):38-44. | ||||
| REF 6 | 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 7 | Peptide Mimetic Factor VIIa Inhibitor: Importance of Hydrophilic Pocket in S2 Site to Improve Selectivity aganist Thrombin | ||||
| REF 8 | 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 9 | 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 10 | Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) | ||||
| REF 11 | The crystal structure of the complex of blood coagulation factor VIIa with soluble tissue factor. Nature. 1996 Mar 7;380(6569):41-6. | ||||
| REF 12 | 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 13 | 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. | ||||
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