Structure of PDB 6h1l Chain A Binding Site BS01

Receptor Information
>6h1l Chain A (length=451) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYL
SSQRLIKEACDESRFDKNLSQALKFVRDFFGDGLVTSWTHEKNWKKAHNI
LLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDT
IGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQDDPAYDENKRQFQ
EDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRY
QIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYK
QVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVL
IPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFA
LHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLG
G
Ligand information
Ligand IDFJQ
InChIInChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/t15-/m0/s1
InChIKeyQXHHHPZILQDDPS-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1Cl)Cl)C(Cn2ccnc2)OCc3ccsc3Cl
OpenEye OEToolkits 2.0.6c1cc(c(cc1Cl)Cl)[C@H](Cn2ccnc2)OCc3ccsc3Cl
CACTVS 3.385Clc1ccc([CH](Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1
CACTVS 3.385Clc1ccc([C@H](Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1
FormulaC16 H13 Cl3 N2 O S
NameTioconazole
ChEMBL
DrugBank
ZINCZINC000000897385
PDB chain6h1l Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6h1l Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Resolution1.968 Å
Binding residue
(original residue number in PDB)		L75 F82 V87 A264 T268 L437
Binding residue
(residue number reindexed from 1)		L73 F80 V85 A258 T262 L431
Annotation score1
Binding affinityMOAD: Kd=24.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) T268 F393 C400
Catalytic site (residue number reindexed from 1) T262 F387 C394
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:6h1l, PDBe:6h1l, PDBj:6h1l
PDBsum6h1l
PubMed30733479
UniProtF2Q7T0

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