Structure of PDB 6wxr Chain A Binding Site BS01

Receptor Information
>6wxr Chain A (length=1075) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNSISWEVQRFDGWYNNLMEHRWGSKGSRLQRLVPASYADGVYQPLKEPY
LPNPRHLSNRVMRGSAGQPSLRNRTVLGVFFGYHVLSDLVSVETPGCPAE
FLNIYIPHGDPVFDPDKRGNVVLPFQRSRWDRNTGQSPSNPRDQSNQVTG
WLDGSAIYGSSHSWSDTLRSFSGGQLASGPDPAFPSDSQSSLLMWMAPDP
STGQGGPRGVYAFGAQRGNREPFLQALGLLWFRYHNLCARKLAQEHPHWG
DEELFQHARKRVIATYQNIAMYEWLPSFLKQTPPEYPGYRPFLDPSISPE
FVVASEQFLSTMVPSGVYMRNASCHFQGSGALRVCNSYWSREHPKLQRAE
DVDALLLGMASQIAEREDHVVVEDMQDFWPGPLKFSRTDYLASCLQRGRD
LGLPSYTKAREALGLSPISHWQDINPALSRSNGTVLEATAALYNQDLSRL
ELLPGGLLESHGDPGPLFSTIVLDQFVRLRDGDRYWFENTRNGLFSKEEI
AEIRNTSLRDILVAVTNVDPSALQPNVFFWLAGDPCPQPSQLSAKGLPAC
APLFIRDYFEGSGFGFGLTIGTLCCFPLVSLLSAWIVARLRKRHQTVQQF
KRFIENYRRHIGCVAVFYTITGALFLERAYYYAFAAHHSGITDTTRVGII
LSRGTAASISFMFSYILLTMCRNLITFLRETFLNRYIPFDAAVDFHRLIA
STAIILTVLHSAGHVVNVYLFSISPLSVLSCLFPGLFHDDGSEFPQKYYW
WFFQTVPGLTGVLLLLALAIMYVFASHHFRRRSFRGFWLTHHLYIFLYIL
LIIHGSFALIQMPRFHIFFLVPAIIYVGDKLVSLSRKKVEISVVKAELLP
SGVTHLRFQRPQGFEYKSGQWVRIACLALGTTEYHPFTLTSAPHEDTLSL
HIRAAGPWTTRLREIYSPPRYPKLYLDGPFGEGHQEWHKFEVSVLVGGGI
GVTPFASILKDLVFKSSVSCCKKIYFIWVTRTQRQFEWLADIIREVEEND
RQDLVSVHIYITQLAEKFDLRGRPPFEPFFNSLQEVHPQKIGVFSCGPPG
MTKNVEKACQLINRQTHFSHHYENF
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 chain6wxr Chain A Residue 1601 [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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PDB6wxr Structures of mouse DUOX1-DUOXA1 provide mechanistic insights into enzyme activation and regulation.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		D1128 H1319 P1320 F1321 T1322 R1337 G1340 P1341 W1342 T1343
Binding residue
(residue number reindexed from 1)		D694 H885 P886 F887 T888 R903 G906 P907 W908 T909
Annotation score2
Enzymatic activity
Enzyme Commision number 1.6.3.1: NAD(P)H oxidase (H2O2-forming).
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0005509 calcium ion binding
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
Biological Process
GO:0006979 response to oxidative stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6wxr, PDBe:6wxr, PDBj:6wxr
PDBsum6wxr
PubMed32929281
UniProtA2AQ92

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