Structure of PDB 7d3e Chain C Binding Site BS04

Receptor Information
>7d3e Chain C (length=1380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNPISWEVQRFDGWYNNLMEHRWGSKGSRLQRLVPASYADGVYQPLGEPH
LPNPRDLSNTISRGPAGLASLRNRTVLGVFFGYHVLSDLVSVETPGCPAE
FLNIRIPPGDPMFDPDQRGDVVLPFQRSRWDPETGRSPSNPRDPANQVTG
WLDGSAIYGSSHSWSDALRSFSRGQLASGPDPAFPRDSQNPLLMWAAPDP
ATGQNGPRGLYAFGAERGNREPFLQALGLLWFRYHNLWAQRLARQHPDWE
DEELFQHARKRVIATYQNIAVYEWLPSFLQKTLPEYTGYRPFLDPSISSE
FVAASEQFLSTMVPPGVYMRNASCHFQGVINRNSSVSRALRVCNSYWSRE
HPSLQSAEDVDALLLGMASQIAEREDHVLVEDVRDFWPGPLKFSRTDHLA
SCLQRGRDLGLPSYTKARAALGLSPITRWQDINPALSRSNDTVLEATAAL
YNQDLSWLELLPGGLLESHRDPGPLFSTIVLEQFVRLRDGDRYWFENTRN
GLFSKKEIEEIRNTTLQDVLVAVINIDPSALQPNVFVWHKGDPCPQPRQL
STEGLPACAPSVVRDYFEGSGFGFGVTIGTLCCFPLVSLLSAWIVARLGM
EALEWQGHKEPCRPVLVYLQPGQIRVVDGRLTVLRTIQLQPVNFVLSRTL
LLKIPKEYDLVLLFNLEEERQALVENLRGALKESIQEWELREQELMRAAV
TREQRRHLLETFFRHLFSQVLDINQADAGTLSQKVREALTCELSRAEFAE
SLGLKPQDMFVESMFSLADGYLSFREFLDILVVFMEEKSRLMFRMYDFDG
NGLISKDEFIRMLRSFIEISNNCLSKAQLAEVVESMFWEDFHFMLRLLFT
EAHREKFQRSCLHQTVQQFKRFIENYRRHIGCVAVFYAIAGGLFLERAYY
YAFAAHHTGITDTTRVGIILSRGTAASISFMFSYILLTMCRNLITFLRET
FLNRYVPFDAAVDFHRLIASTAIVLTVLHSVGHVVNVYLFSISPLSVLSC
LFPGLFHDDGSEFPQKYYWWFFQTVPGLTGVVLLLILAIMYVFASHHFRR
RSFRGFWLTHHLYILLYVLLIIHGSFALIQLPRFHIFFLVPAIIYGGDKL
VSLSRKKVEISVVKAELLPSGVTHLRFQRPQGFEYKSGQWVRIACLALGT
TEYHPFTLTSAPHEDTLSLHIRAAGPWTTRLREIYSAPTYPKLYLDGPFG
EGHQEWHKFEVSVLVGGGIGVTPFASILKDLVFKSSVSCQVFCKKIYFIW
VTRTQRQFEWLADIIREVEENDHQDLVSVHIYITQLAEKFDLRTTMLYIC
ERHFQKVLNRSLFTGLRSITHFGRPPFEPFFNSLQEVHPQVRKIGVFSCG
PPGMTKNVEKACQLINRQDRTHFSHHYENF
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 chain7d3e Chain C 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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PDB7d3e Structures of human dual oxidase 1 complex in low-calcium and high-calcium states.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F1097 M1104 R1106 H1130 R1131 A1134 M1205 Y1206 A1209 F1221 W1222 H1225 Y1228 Y1260 K1264
Binding residue
(residue number reindexed from 1)		F932 M939 R941 H965 R966 A969 M1040 Y1041 A1044 F1056 W1057 H1060 Y1063 Y1095 K1099
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.-
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:7d3e, PDBe:7d3e, PDBj:7d3e
PDBsum7d3e
PubMed33420071
UniProtQ9NRD9|DUOX1_HUMAN Dual oxidase 1 (Gene Name=DUOX1)

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