Structure of PDB 7d3e Chain A Binding Site BS05

Receptor Information
>7d3e Chain A (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 A Residue 1602 [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)		R1087 A1090 I1093 H1144 H1148 P1191 G1195 L1198 L1199 L1202 L1235 H1238 G1239 A1242 L1243 I1244 P1247 R1248 F1249
Binding residue
(residue number reindexed from 1)		R922 A925 I928 H979 H983 P1026 G1030 L1033 L1034 L1037 L1070 H1073 G1074 A1077 L1078 I1079 P1082 R1083 F1084
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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