Structure of PDB 4g1b Chain B Binding Site BS03

Receptor Information
>4g1b Chain B (length=398) Species: 307796 (Saccharomyces cerevisiae YJM789) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLAEKTRSIIKATVPVLEQQGTVITRTFYKNMLTEHTELLNIFNRTNQKV
GAQPNALATTVLAAAKNIDDLSVLMDHVKQIGHKHRALQIKPEHYPIVGE
YLLKAIKEVLGDAATPEIINAWGEAYQAIADIFITVEKKMYEEALWPGWK
PFEITAKEYVASDIVEFTVKPKFGSGIELESLPITPGQYITVNTHPIRQE
NQYDALRHYSLCSASTKNGLRFAVKMEAARENFPAGLVSEYLHKDAKVGD
EIKLSAPAGDFAINKELIHQNEVPLVLLSSGVGVTPLLAMLEEQVKCNPN
RPIYWIQSSYDEKTQAFKKHVDELLAECANVDKIIVHTDTEPLINAAFLK
EKSPAHADVYTCGSLAFMQAMIGHLKELEHRDDMIHYEPFGPKMSTVQ
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 chain4g1b Chain B Residue 403 [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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PDB4g1b Active site analysis of yeast flavohemoglobin based on its structure with a small ligand or econazole.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F28 Y29 T60 L102
Binding residue
(residue number reindexed from 1)		F28 Y29 T60 L102
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.12.17: nitric oxide dioxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:0046210 nitric oxide catabolic process
GO:0062197 cellular response to chemical stress
GO:0071500 cellular response to nitrosative stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4g1b, PDBe:4g1b, PDBj:4g1b
PDBsum4g1b
PubMed23095020
UniProtA6ZUP2

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