Structure of PDB 6wxr Chain A Binding Site BS03

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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain6wxr Chain A Residue 1606 [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)		R1087 I1093 T1141 H1144 H1148 G1195 L1199 L1235 H1238 G1239
Binding residue
(residue number reindexed from 1)		R653 I659 T707 H710 H714 G761 L765 L801 H804 G805
Annotation score1
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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