Structure of PDB 3ozu Chain A Binding Site BS02

Receptor Information
>3ozu 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 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 chain3ozu Chain A Residue 405 [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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PDB3ozu Structure of Ralstonia eutropha Flavohemoglobin in Complex with Three Antibiotic Azole Compounds.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A46 H47 R206 Q207 Y208 S209 S222 V223 K224 E226 P232 G234 Y235 V236 S237 E394 V395 G397 P398
Binding residue
(residue number reindexed from 1)		A46 H47 R206 Q207 Y208 S209 S222 V223 K224 E226 P232 G234 Y235 V236 S237 E394 V395 G397 P398
Annotation score2
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:3ozu, PDBe:3ozu, PDBj:3ozu
PDBsum3ozu
PubMed21210640
UniProtP39662|HMP_CUPNH Flavohemoprotein (Gene Name=hmp)

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