Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T46040 | Target Info | |||
| Target Name | Coagulation factor XI (F11) | ||||
| Synonyms | Plasma thromboplastin antecedent; PTA; FXI | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | F11 | ||||
| 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: 3BG8 Crystal structure of Factor XIa in complex with Clavatadine A | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
IVGGTASVRG
379 EWPWQVTLHT389 TSPTQRHLCG399 GSIIGNQWIL409 TAAHCFYGVE419 SPKILRVYSG 429 ILNQSEIKED439 TSFFGVQEII449 IHDQYKMAES459 GYDIALLKLE469 TTVNYTDSQR 479 PISLPSKGER489 NVIYTDCWVT499 GWGYRKLRDK509 IQNTLQKAKI519 PLVTNEECQK 529 RYRGHKITHK539 MICAGYREGG549 KDACKGDSGG559 PLSCKHNEVW569 HLVGITSWGE 579 GCAQRERPGV589 YTNVVEYVDW599 ILEKTQAV
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| PDB ID: 1ZHR Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Benzamidine (S434A-T475A-C482S-K437A Mutant) | ||||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [2] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
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| PDB ID: 1ZHM Crystal Structure of the Catalytic Domain of the Coagulation Factor XIa in Complex with Benzamidine (S434A-T475A-K437 Mutant) | ||||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [2] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PICLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
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| PDB ID: 1ZHP Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Benzamidine (S434A-T475A-K505 Mutant) | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [2] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIKED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PICLPSKGDR130 NVIYTDCWVT139 GWGYRALRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
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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 .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7CJ1 The crystal structure of FXIa serine protease domain in complex with benzamidine | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [3] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILQQSEIKED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVQYTDSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQ
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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 .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Clavatadine A, a natural product with selective recognition and irreversible inhibition of factor XIa. J Med Chem. 2008 Jun 26;51(12):3583-7. | ||||
| REF 2 | Mutation of surface residues to promote crystallization of activated factor XI as a complex with benzamidine: an essential step for the iterative structure-based design of factor XI inhibitors. Acta Crystallogr D Biol Crystallogr. 2005 Oct;61(Pt 10):1418-25. | ||||
| REF 3 | The crystal structure of FXIa serine protease domain in complex with benzamidine. | ||||
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