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Structure of PDB 7d3e Chain C Binding Site BS06

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 IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain7d3e Chain C Residue 1603 [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)		R1036 E1039 N1040 Y1041 G1389 I1390 G1391 T1423 R1424 T1455 R1495 G1521 P1522 G1524 N1528 N1550
Binding residue
(residue number reindexed from 1)		R871 E874 N875 Y876 G1218 I1219 G1220 T1252 R1253 T1284 R1324 G1350 P1351 G1353 N1357 N1379
Annotation score4
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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