Structure of PDB 6h1s Chain A Binding Site BS01 |
| >6h1s Chain A (length=453) Species: 1404 (Priestia megaterium)
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MPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSS
QRLIKEACDESRFDKNLSQALKFVRDFFGDGLVTSWTHEKNWKKAHNILL
PSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIG
LCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQ
FQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENI
RYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPS
YKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELM
VLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQ
FALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIP
LGG |
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| Ligand ID | TPF |
| InChI | InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 |
| InChIKey | RFHAOTPXVQNOHP-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | Fc1ccc(c(F)c1)C(O)(Cn2ncnc2)Cn3ncnc3 | | CACTVS 3.341 | OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F | | OpenEye OEToolkits 1.5.0 | c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O |
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| Formula | C13 H12 F2 N6 O |
| Name | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL;
FLUCONAZOLE;
ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4-TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL;
ELAZOR;
TRIFLUCAN;
BIOZOLENE |
| ChEMBL | CHEMBL106 |
| DrugBank | DB00196 |
| ZINC | ZINC000000004009
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| PDB chain | 6h1s Chain A Residue 501
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| Catalytic site (original residue number in PDB) |
T268 F393 C400 |
| Catalytic site (residue number reindexed from 1) |
T264 F389 C396 |
| Enzyme Commision number |
1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase. |
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