Structure of PDB 6jo1 Chain A Binding Site BS02 |
| >6jo1 Chain A (length=453) Species: 1404 (Priestia megaterium)
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KEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYL
SSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNI
LLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDT
IGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENK
RQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDE
NIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPV
PSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDE
LMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIG
QQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKK
IPL |
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| Ligand ID | BWX |
| InChI | InChI=1S/C22H27NO3/c1-15(2)13-18-9-11-19(12-10-18)16(3)21(24)23-20(22(25)26)14-17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/t16-,20-/m0/s1 |
| InChIKey | DLGZLSXGUQFDHQ-JXFKEZNVSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(C)Cc1ccc(cc1)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O | | OpenEye OEToolkits 2.0.6 | CC(C)Cc1ccc(cc1)C(C)C(=O)NC(Cc2ccccc2)C(=O)O | | CACTVS 3.385 | CC(C)Cc1ccc(cc1)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O | | OpenEye OEToolkits 2.0.6 | C[C@@H](c1ccc(cc1)CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O |
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| Formula | C22 H27 N O3 |
| Name | (2S)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid;
N-(S)-Ibuprofenoyl-L-Phenylalanine |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6jo1 Chain A Residue 502
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| Catalytic site (original residue number in PDB) |
T268 F393 C400 |
| Catalytic site (residue number reindexed from 1) |
T266 F391 C398 |
| Enzyme Commision number |
1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase. |
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