Structure of PDB 6h1o Chain A Binding Site BS02 |
| >6h1o Chain A (length=456) Species: 1404 (Priestia megaterium)
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IKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRY
LSSQRLIKEACDESRFDKNLSQALKFVRDFFGDGLVTSWTHEKNWKKAHN
ILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLD
TIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDEN
KRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDD
ENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDP
VPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGD
ELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACI
GQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSK
KIPLGG |
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| Ligand ID | VOR |
| InChI | InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 |
| InChIKey | BCEHBSKCWLPMDN-MGPLVRAMSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)O | | OpenEye OEToolkits 1.7.6 | C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O | | CACTVS 3.385 | C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F | | ACDLabs 12.01 | Fc1cncnc1C(C(O)(c2ccc(F)cc2F)Cn3ncnc3)C | | CACTVS 3.385 | C[CH](c1ncncc1F)[C](O)(Cn2cncn2)c3ccc(F)cc3F |
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| Formula | C16 H14 F3 N5 O |
| Name | Voriconazole;
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol |
| ChEMBL | CHEMBL638 |
| DrugBank | DB00582 |
| ZINC | ZINC000000014864
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| PDB chain | 6h1o 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) |
T267 F392 C399 |
| Enzyme Commision number |
1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase. |
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