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 | Azapropazone | Ligand Info | |||
| Canonical SMILES | CCCC1C(=O)N2C3=C(C=CC(=C3)C)N=C(N2C1=O)N(C)C | ||||
| InChI | 1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3 | ||||
| InChIKey | MPHPHYZQRGLTBO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 26098 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2BXK Human serum albumin complexed with myristate, azapropazone and indomethacin | ||||||
| Method | X-ray diffraction | Resolution | 2.40 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 ICTLSEKEEQ522 IKKQTALVEL532 VKHKPKATKE542 QLKAVMDDFA552 AFVEKCCKAD 562 DKETCFAEEG572 KKLVAASQAA582 LG
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| PDB ID: 2BXI Human serum albumin complexed with myristate and azapropazone | ||||||
| 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 ICTLSEKEEQ522 IKKQTALVEL532 VKHKPKATKE542 QLKAVMDDFA552 AFVEKCCKAD 562 DKETCFAEEG572 KKLVAASQAA582 LG
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LEU115
4.931
ARG117
4.545
TYR138
2.992
ILE142
3.206
HIS146
3.467
PHE149
3.968
GLU153
4.926
LEU154
4.962
PHE157
4.494
TYR161
4.047
LEU182
3.680
LEU185
3.625
ARG186
3.301
GLY189
3.235
LYS190
3.644
SER193
3.789
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| PDB ID: 2BX8 Human serum albumin complexed with azapropazone | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| 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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LEU115
4.826
ARG117
4.612
TYR138
4.146
ILE142
3.408
ARG145
4.788
HIS146
3.122
PHE149
3.577
TYR150
3.076
GLU153
4.073
TYR161
4.775
LEU182
3.193
LEU185
3.543
ARG186
3.568
GLY189
3.082
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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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