Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T94033 | Target Info | |||
| Target Name | Coagulation factor IIa (F2) | ||||
| Synonyms | Prothrombin; Coagulation factor II | ||||
| Target Type | Successful Target | ||||
| Gene Name | F2 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 4-Sulfomethyl-L-phenylalanine | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1CC(C(=O)O)N)CS(=O)(=O)O | ||||
| InChI | 1S/C10H13NO5S/c11-9(10(12)13)5-7-1-3-8(4-2-7)6-17(14,15)16/h1-4,9H,5-6,11H2,(H,12,13)(H,14,15,16)/t9-/m0/s1 | ||||
| InChIKey | ICCZHONAEMZRSG-VIFPVBQESA-N | ||||
| PubChem Compound ID | 11010698 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1NZQ D-Phe-Pro-Arg-Type Thrombin Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [1] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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| PDB ID: 2FES Orally active thrombin inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [2] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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| PDB ID: 1O0D Human Thrombin complexed with a d-Phe-Pro-Arg-type Inhibitor and a C-terminal Hirudin derived exo-site inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [1] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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| PDB ID: 2A2X Orally Active Thrombin Inhibitors in Complex with Thrombin Inh12 | ||||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [3] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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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 .SMF or .SMF2 or .SMF3 or :3SMF;style chemicals stick;color identity;select .H:36 or .H:65 or .H:76 or .H:80 or .H:81 or .H:82 or .H:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2FEQ orally active thrombin inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [2] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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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 .SMF or .SMF2 or .SMF3 or :3SMF;style chemicals stick;color identity;select .H:65 or .H:76 or .H:80 or .H:81 or .H:82 or .H:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2ANK orally active thrombin inhibitors in complex with thrombin and an exosite decapeptide | ||||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [3] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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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 .SMF or .SMF2 or .SMF3 or :3SMF;style chemicals stick;color identity;select .H:36 or .H:65 or .H:76 or .H:80 or .H:81 or .H:82 or .H:84; 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 | D-Phe-Pro-Arg type thrombin inhibitors: unexpected selectivity by modification of the P1 moiety. Bioorg Med Chem Lett. 2003 Jun 16;13(12):2029-33. | ||||
| REF 2 | Orally active thrombin inhibitors. Part 1: optimization of the P1-moiety. Bioorg Med Chem Lett. 2006 May 15;16(10):2641-7. | ||||
| REF 3 | Orally active thrombin inhibitors. Part 2: optimization of the P2-moiety. Bioorg Med Chem Lett. 2006 May 15;16(10):2648-53. | ||||
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