Structure of PDB 6wxu Chain A Binding Site BS03

Receptor Information
>6wxu Chain A (length=834) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSISWEVQRFDGWYNNLMEHRWGSKGSRLQRLVPASYADGVYQPLKEPYL
PNPRHLSNRVMRGSAGQPSLRNRTVLGVFFGYHVLSDLVSVETPGCPAEF
LNIYIPHGDPVFDPDKRGNVVLPFQRSRWDRNTGQSPSNPRDQSNQVTGW
LDGSAIYGSSHSWSDTLRSFSGGQLASGPDPAFPSDSQSSLLMWMAPDPS
TGQGGPRGVYAFGAQRGNREPFLQALGLLWFRYHNLCARKLAQEHPHWGD
EELFQHARKRVIATYQNIAMYEWLPSFLKQTPPEYPGYRPFLDPSISPEF
VVASEQFLSTMVPSGVYMRNASCHFQGISGALRVCNSYWSREHPKLQRAE
DVDALLLGMASQIAEREDHVVVEDMQDFWPGPLKFSRTDYLASCLQRGRD
LGLPSYTKAREALGLSPISHWQDINPALSRSNGTVLEATAALYNQDLSRL
ELLPGGLLESHGDPGPLFSTIVLDQFVRLRDGDRYWFENTRNGLFSKEEI
AEIRNTSLRDILVAVTNVDPSALQPNVFFWLAGDPCPQPSQLSAKGLPAC
APLFIRDYFEGSGFGFGLTIGTLCCFPLVSLLSAWIVARLRKRTVQQFKR
FIENYRRHIGCVAVFYTITGALFLERAYYYAFAAHHSGITDTTRVGIILS
RGTAASISFMFSYILLTMCRNLITFLRETFLNRYIPFDAAVDFHRLIAST
AIILTVLHSAGHVVNVYLFSISPLSVLSCLFPGLFHDDGSEFPQKYYWWF
FQTVPGLTGVLLLLALAIMYVFASHHFRRRSFRGFWLTHHLYIFLYILLI
IHGSFALIQMPRFHIFFLVPAIIYVGDKLVSLSR
Ligand information
Ligand IDHEC
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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain6wxu Chain A Residue 1604 [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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PDB6wxu Structures of mouse DUOX1-DUOXA1 provide mechanistic insights into enzyme activation and regulation.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M1104 R1106 H1130 A1134 M1205 Y1206 A1209 F1221 H1225 Y1228
Binding residue
(residue number reindexed from 1)		M668 R670 H694 A698 M769 Y770 A773 F785 H789 Y792
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:6wxu, PDBe:6wxu, PDBj:6wxu
PDBsum6wxu
PubMed32929281
UniProtA2AQ92

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