Structure of PDB 7u6l Chain C Binding Site BS01

Receptor Information
>7u6l Chain C (length=435) Species: 1042876 (Pseudomonas putida S16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGYDVIVIGGGFAGVTAAREASRSGLKTLILEGRSRLGGRTFTSKLKVEL
GGTWVHWTQPNVWTEIMHYGLEVEETVGLANPETVIWVTEDNVKRAPAAE
AFEIFGSACNEYYKEARNIYPRPFEPFFERKKLQHVDGLSAADYLEKLPL
TREQKDMMDSWLSGNGHNYPETIAYSEIMRWFALSNFNMPTMFDSIARYK
IKTGTHSLLEAIMADGNSEVKLSTPVTKVNQDKDKVTVTTEDGVFTASAV
IVAVPINTLHDIEYSPKLSAAKVDMGSQRHAGAGVKGYIRVKQNVGNVMT
YAPARNKLTPFTSVFTDHVDESGTLLIAFSADPKLIDINDIKAVEKALQP
LLPGVEVTASYGYDWNLDPFSKGTWCTYRPNQTTRYLTELQKREGRLFFA
GSDMANGWRGFIDGAIENGREVGHQVATYLKREND
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 chain7u6l Chain C Residue 501 [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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PDB7u6l The enzyme pseudooxynicotine amine oxidase from Pseudomonas putida S16 is not an oxidase, but a dehydrogenase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G21 G23 A25 E44 G45 R46 G51 R52 T53 G66 G67 T68 W69 P240 V241 V269 P270 I277 W380 F385 T389 W390 G416 S417 G425 F426 I427
Binding residue
(residue number reindexed from 1)		G9 G11 A13 E32 G33 R34 G39 R40 T41 G51 G52 T53 W54 P225 V226 V254 P255 I262 W365 F370 T374 W375 G401 S402 G410 F411 I412
Annotation score1
Enzymatic activity
Enzyme Commision number 1.4.2.3: pseudooxynicotine oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0009820 alkaloid metabolic process
GO:0019608 nicotine catabolic process
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7u6l, PDBe:7u6l, PDBj:7u6l
PDBsum7u6l
PubMed35835223
UniProtF8G0P1|PNAO_PSEP6 Pseudooxynicotine dehydrogenase (Gene Name=pnao)

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