Structure of PDB 7u6l Chain B Binding Site BS01

Receptor Information
>7u6l Chain B (length=435) Species: 1042876 (Pseudomonas putida S16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGYDVIVIGGGFAGVTAAREASRSGLKTLILEGRSRLGGRTFTSKLQNKV
ELGGTWVHWTQPNVWTEIMHYGLEVEETVGLANPETVIWVTEDNVKRAPA
AEAFEIFGSACNEYYKEARNIYPRPFEPFFERKKLQHVDGLSAADYLEKL
PLTREQKDMMDSWLSGNGHNYPETIAYSEIMRWFALSNFNMPTMFDSIAR
YKIKTGTHSLLEAIMADGNSEVKLSTPVTKVNQDKDKVTVTTEDGVFTAS
AVIVAVPINTLHDIEYSPKLSAAKVDMGSQRHAGAGVKGYIRVKQNVGNV
MTYAPARNKLTPFTSVFTDHVDESGTLLIAFSADPKLIDINDIKAVEKAL
QPLLPGVEVTASYGYDWNLDPFSKGTWCTYRPNQTTRYLTELQKREGRLF
FAGSDMANGWRGFIDGAIENGREVGHQVATYLKRE
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 B 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 G66 G67 T68 W69 V241 V269 P270 W380 F385 T389 W390 G416 S417 G425 F426 I427
Binding residue
(residue number reindexed from 1)		G9 G11 A13 E32 G33 R34 G39 R40 G53 G54 T55 W56 V228 V256 P257 W367 F372 T376 W377 G403 S404 G412 F413 I414
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

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Molecular Function
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Biological Process
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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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