Structure of PDB 4g1b Chain A Binding Site BS01

Receptor Information
>4g1b Chain A (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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain4g1b Chain A Residue 401 [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)		I42 F43 N44 N47 T60 Q80 I81 K84 H85 L88 I90 H94 Y95 V98 F133 P392 K393 M394
Binding residue
(residue number reindexed from 1)		I42 F43 N44 N47 T60 Q80 I81 K84 H85 L88 I90 H94 Y95 V98 F133 P392 K393 M394
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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