Structure of PDB 7dqx Chain E Binding Site BS01

Receptor Information
>7dqx Chain E (length=293) Species: 29320 (Paenarthrobacter nicotinovorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKPPSFDYVVADSVEHALRLLADGGDDAKIIAGGQSLVPLLNFRMSRPSL
LVDINRVPGLANIRKSDQTIAIGALTRHAKLTTSKTISQNLPILSEAAAW
IAHPQIRNRGTIGGSLAHADAAAELPVVLLALDAYVTAQSLQGERKIPLK
ELLVSHFVSSILPGELIVEVNVPQLPHGSGAAFDEFSRRHGDYAIGGAAS
LVTLDEQGKCSRARITVLGGGSTAIRCQEAENILIDSTLSSHDIAAAAHA
AVQGLDPVPTVHGSAQYRAQVIRTMVERTLAKALHRARPTKES
Ligand information
Ligand IDFAD
InChIInChI=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
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=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 1.5.0Cc1cc2c(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 1.5.0Cc1cc2c(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 3.341Cc1cc2N=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 10.04O=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
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7dqx Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dqx crystal structure of xanthine dehydrogenase family protein
Resolution3.44 Å
Binding residue
(original residue number in PDB)		K29 I30 I31 G33 G34 Q35 S36 L37 H78 I101 A102 I106 G110 T111 G113 G114 S115 A117 A123 E124 I167 Y193
Binding residue
(residue number reindexed from 1)		K29 I30 I31 G33 G34 Q35 S36 L37 H78 I101 A102 I106 G110 T111 G113 G114 S115 A117 A123 E124 I167 Y193
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.99.14: 6-hydroxypseudooxynicotine dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0034909 6-hydroxypseudooxynicotine dehydrogenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0019608 nicotine catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7dqx, PDBe:7dqx, PDBj:7dqx
PDBsum7dqx
PubMed
UniProtO87681|KDHA_PAENI 6-hydroxypseudooxynicotine dehydrogenase complex subunit alpha (Gene Name=kdhA)

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