Structure of PDB 3ozv Chain A Binding Site BS03

Receptor Information
>3ozv Chain A (length=403) Species: 381666 (Cupriavidus necator H16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQ
GQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGE
HLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGG
WKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPAL
GLQQIRQYSLSDMPNGRSYRISVKREGGGPQPPGYVSNLLHDHVNVGDQV
KLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVH
GARNSAVHAMRDRLREAAKTYENLDLFVFYDQPLPEDVQGRDYDYPGLVD
VKQIEKSILLPDADYYICGPIPFMRMQHDALKNLGIHEARIHYEVFGPDL
FAE
Ligand information
Ligand IDECN
InChIInChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1
InChIKeyLEZWWPYKPKIXLL-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1
ACDLabs 12.01Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2)Cn3ccnc3
OpenEye OEToolkits 1.7.6c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl
CACTVS 3.370Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1
FormulaC18 H15 Cl3 N2 O
Name1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE;
S-Econazole
ChEMBL
DrugBankDB07705
ZINCZINC000000596881
PDB chain3ozv Chain A Residue 411 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ozv Structure of Ralstonia eutropha Flavohemoglobin in Complex with Three Antibiotic Azole Compounds.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I24 F28 L57 L102 I106
Binding residue
(residue number reindexed from 1)		I24 F28 L57 L102 I106
Annotation score1
Binding affinityMOAD: Kd=1.28uM
Enzymatic activity
Enzyme Commision number 1.14.12.17: nitric oxide dioxygenase.
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0008941 nitric oxide dioxygenase NAD(P)H activity
GO:0016491 oxidoreductase activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0071949 FAD binding
Biological Process
GO:0009636 response to toxic substance
GO:0015671 oxygen transport
GO:0046210 nitric oxide catabolic process
GO:0051409 response to nitrosative stress
GO:0071500 cellular response to nitrosative stress
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ozv, PDBe:3ozv, PDBj:3ozv
PDBsum3ozv
PubMed21210640
UniProtP39662|HMP_CUPNH Flavohemoprotein (Gene Name=hmp)

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