Structure of PDB 7d3e Chain A Binding Site BS07

Receptor Information

>7d3e Chain A (length=1380) Species: 9606 (Homo sapiens)

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 ID: FAD
• InChI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
• InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
• SMILES:
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
  ACDLabs 10.04: O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
• Formula: C27 H33 N9 O15 P2
• Name: FLAVIN-ADENINE DINUCLEOTIDE
• ChEMBL: CHEMBL1232653
• DrugBank: DB03147
• ZINC: ZINC000008215434
• PDB chain: 7d3e Chain A Residue 1604

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7d3e Structures of human dual oxidase 1 complex in low-calcium and high-calcium states.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): V1127 D1128 R1214 W1305 H1319 P1320 F1321 T1322 H1335 I1336 R1337 G1340 P1341 W1342 T1343
• Binding residue (residue number reindexed from 1): V962 D963 R1049 W1140 H1154 P1155 F1156 T1157 H1170 I1171 R1172 G1175 P1176 W1177 T1178
• Annotation score: 2

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

External links

• PDB: RCSB:7d3e, PDBe:7d3e, PDBj:7d3e
• PDBsum: 7d3e
• PubMed: 33420071
• UniProt: Q9NRD9|DUOX1_HUMAN Dual oxidase 1 (Gene Name=DUOX1)