Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T63068 | Target Info | |||
| Target Name | Serum albumin (ALB) | ||||
| Synonyms | Serum albumin | ||||
| Target Type | Successful Target | ||||
| Gene Name | ALB | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (R)-Warfarin | Ligand Info | |||
| Canonical SMILES | CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O | ||||
| InChI | 1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m1/s1 | ||||
| InChIKey | PJVWKTKQMONHTI-OAHLLOKOSA-N | ||||
| PubChem Compound ID | 54684598 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1H9Z Human Serum Albumin Complexed With Myristic Acid and the R-(+) enantiomer of warfarin | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
HKSEVAHRFK
12 DLGEENFKAL22 VLIAFAQYLQ32 QCPFEDHVKL42 VNEVTEFAKT52 CVADESAENC 62 DKSLHTLFGD72 KLCTVATLRE82 TYGEMADCCA92 KQEPERNECF102 LQHKDDNPNL 112 PRLVRPEVDV122 MCTAFHDNEE132 TFLKKYLYEI142 ARRHPYFYAP152 ELLFFAKRYK 162 AAFTECCQAA172 DKAACLLPKL182 DELRDEGKAS192 SAKQRLKCAS202 LQKFGERAFK 212 AWAVARLSQR222 FPKAEFAEVS232 KLVTDLTKVH242 TECCHGDLLE252 CADDRADLAK 262 YICENQDSIS272 SKLKECCEKP282 LLEKSHCIAE292 VENDEMPADL302 PSLAADFVES 312 KDVCKNYAEA322 KDVFLGMFLY332 EYARRHPDYS342 VVLLLRLAKT352 YETTLEKCCA 362 AADPHECYAK372 VFDEFKPLVE382 EPQNLIKQNC392 ELFEQLGEYK402 FQNALLVRYT 412 KKVPQVSTPT422 LVEVSRNLGK432 VGSKCCKHPE442 AKRMPCAEDY452 LSVVLNQLCV 462 LHEKTPVSDR472 VTKCCTESLV482 NRRPCFSALE492 VDETYVPKEF502 NAETFTFHAD 512 ICTLSEKERQ522 IKKQTALVEL532 VKHKPKATKE542 QLKAVMDDFA552 AFVEKCCKAD 562 DKETCFAEEG572 KKLVAASQAA582 LGL
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| PDB ID: 2BXD Human serum albumin complexed with warfarin | ||||||
| Method | X-ray diffraction | Resolution | 3.05 Å | Mutation | No | [2] |
| PDB Sequence |
SEVAHRFKDL
14 GEENFKALVL24 IAFAQYLQQC34 PFEDHVKLVN44 EVTEFAKTCV54 ADESAENCDK 64 SLHTLFGDKL74 CTVATLRETY84 GEMADCCAKQ94 EPERNECFLQ104 HKDDNPNLPR 114 LVRPEVDVMC124 TAFHDNEETF134 LKKYLYEIAR144 RHPYFYAPEL154 LFFAKRYKAA 164 FTECCQAADK174 AACLLPKLDE184 LRDEGKASSA194 KQRLKCASLQ204 KFGERAFKAW 214 AVARLSQRFP224 KAEFAEVSKL234 VTDLTKVHTE244 CCHGDLLECA254 DDRADLAKYI 264 CENQDSISSK274 LKECCEKPLL284 EKSHCIAEVE294 NDEMPADLPS304 LAADFVESKD 314 VCKNYAEAKD324 VFLGMFLYEY334 ARRHPDYSVV344 LLLRLAKTYE354 TTLEKCCAAA 364 DPHECYAKVF374 DEFKPLVEEP384 QNLIKQNCEL394 FEQLGEYKFQ404 NALLVRYTKK 414 VPQVSTPTLV424 EVSRNLGKVG434 SKCCKHPEAK444 RMPCAEDYLS454 VVLNQLCVLH 464 EKTPVSDRVT474 KCCTESLVNR484 RPCFSALEVD494 ETYVPKEFNA504 ETFTFHADIC 514 TLSEKERQIK524 KQTALVELVK534 HKPKATKEQL544 KAVMDDFAAF554 VEKCCKADDK 564 ETCFAEEGKK574 LVAASQAA
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure analysis of warfarin binding to human serum albumin: anatomy of drug site I. J Biol Chem. 2001 Jun 22;276(25):22804-9. | ||||
| REF 2 | Structural basis of the drug-binding specificity of human serum albumin. J Mol Biol. 2005 Oct 14;353(1):38-52. | ||||
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