Structure of PDB 8u87 Chain A Binding Site BS04

Receptor Information

>8u87 Chain A (length=621) Species: 9606 (Homo sapiens)

WLRWVTQQFKTIEISLQEFKAALHSFFAERFFALFDSDRSGTITLQELQE
ALTLLIHGSPMDKLKFLFQVYDIDDPDELRTVLQSCLRESAISLPDEKLD
QLTLALFESADAGAITFEELRDELQRFPGVMENLTISAAHWLTRAYWHNH
RSQLFCLATYAGLHVLLFGLAASAHRDLGASVMVAKGCGQCLNFDCSFIA
VLMLRRCLTWLRATWLAQVLPLDQNIQFHQLMGYVVVGLSLVHTVAHTVN
FVLQAQGSASPTGVALLLLLLLMFICSSSCIRRSGHFEVFYWTHLSYLLV
WLLLIFHGPNFWKWLLVPGILFFLEKAIGLAVSRMAAVCIMEVNLLPSKV
THLLIKRPPFFHYRPGDYLYLNIPTIARYEWHPFTISSAPEQKDTIWLHI
RSQGQWTNRLYESFKACNIKCYIDGPYGTPTRRIFASEHAVLIGAGIGIT
PFASILQSIMYRHQKRKHTCPSCQHSWIEGVQDNMKLHKVDFIWINRDQR
SFEWFVSLLTKLEMDQAEEAQYGRFLELHMYMTSALGKNDMKAIGLQMAL
DLLANKEKKDSITGLQTRTQPGRPDWSKVFQKVAAEKKGKVQVFFCGSPA
LAKVLKGHCEKFGFRFFQENF

Ligand information

• Ligand ID: FAD
• InChI: InChI=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
• InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
• SMILES:
  CACTVS 3.341: Cc1cc2N=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 1.5.0: Cc1cc2c(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 1.5.0: Cc1cc2c(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 3.341: Cc1cc2N=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 10.04: O=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
• Formula: C27 H33 N9 O15 P2
• Name: FLAVIN-ADENINE DINUCLEOTIDE
• ChEMBL: CHEMBL1232653
• DrugBank: DB03147
• ZINC: ZINC000008215434
• PDB chain: 8u87 Chain A Residue 804

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8u87 Structural Basis of Human NOX5 Activation
• Resolution: 3.86 Å
• Binding residue (original residue number in PDB): R344 Y430 H444 P445 F446 T447 H461 R463 Q465 G466 Q467 W468
• Binding residue (residue number reindexed from 1): R282 Y368 H382 P383 F384 T385 H399 R401 Q403 G404 Q405 W406
• Annotation score: 2

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

External links

• PDB: RCSB:8u87, PDBe:8u87, PDBj:8u87
• PDBsum: 8u87
• UniProt: Q96PH1|NOX5_HUMAN NADPH oxidase 5 (Gene Name=NOX5)