Structure of PDB 4g1b Chain B Binding Site BS02

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4g1b Chain B Residue 402 [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)		V50 K84 Y189 R207 H208 Y209 S210 A223 V224 K225 E227 F233 P234 G236 L237 V238 S239 V282 F390
Binding residue
(residue number reindexed from 1)		V50 K84 Y189 R207 H208 Y209 S210 A223 V224 K225 E227 F233 P234 G236 L237 V238 S239 V282 F390
Annotation score2
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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