Structure of PDB 8u85 Chain A Binding Site BS03

Receptor Information
>8u85 Chain A (length=619) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEDARWLRWVTQQFKTIISLQEFKAALHVESFFAERFFALFDTLQELQEA
LTLLIHSPMDKLKFLFQVYDIDPDELRTVLQSCLRESAISLPDEKLDQLT
LALFESADNGAITFEELRDELQRFPGVMENLTISAAQLTRAYWHNHRSQL
FCLATYAGLHVLLFGLAASAHRDLGASVMVAKGCGQCLNFDCSFIAVLML
RRCLTWLRATWLAQVLPLDQNIQFHQLMGYVVVGLSLVHTVAHTVNFVLQ
AQHGSASPTGVALLLLLLLMFICSSSCIRRSGHFEVFYWTHLSYLLVWLL
LIFHGPNFWKWLLVPGILFFLEKAIGLAVSRMAAVCIMEVNLLPSKVTHL
LIKRPPFFHYRPGDYLYLNIPTIARYEWHPFTISSAPEQKDTIWLHIRSQ
GQWTNRLYESFKASCNIKCYIDGPYGTPTRRIFASEHAVLIGAGIGITPF
ASILQSIMYRHQKRKHTCPSCQHSWIEGVQDNMKLHKVDFIWINRDQRSF
EWFVSLLTKLEMDQAEEAQYGRFLELHMYMTSALGKNDMKAIGLQMALDL
LANKEKKDSITGLQTRTQPGRPDWSKVFQKVAAEKKGKVQVFFCGSPALA
KVLKGHCEKFGFRFFQENF
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain8u85 Chain A Residue 803 [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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PDB8u85 Structural Basis of Human NOX5 Activation
Resolution3.2 Å
Binding residue
(original residue number in PDB)		H189 A543 N594 R595 T631 R671 P672 W674 S696 L699
Binding residue
(residue number reindexed from 1)		H146 A443 N494 R495 T531 R571 P572 W574 S596 L599
Annotation score4
Enzymatic activity
Enzyme Commision number 1.6.3.-
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0015252 proton channel activity
GO:0016175 superoxide-generating NAD(P)H oxidase activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
GO:0050664 oxidoreductase activity, acting on NAD(P)H, oxygen as acceptor
GO:0106292 superoxide-generating NADPH oxidase activity
Biological Process
GO:0001525 angiogenesis
GO:0001819 positive regulation of cytokine production
GO:0001935 endothelial cell proliferation
GO:0006915 apoptotic process
GO:0006952 defense response
GO:0034220 monoatomic ion transmembrane transport
GO:0042554 superoxide anion generation
GO:0043012 regulation of fusion of sperm to egg plasma membrane
GO:0061640 cytoskeleton-dependent cytokinesis
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0043020 NADPH oxidase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8u85, PDBe:8u85, PDBj:8u85
PDBsum8u85
PubMed
UniProtQ96PH1|NOX5_HUMAN NADPH oxidase 5 (Gene Name=NOX5)

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