Structure of PDB 7u6l Chain A Binding Site BS01

Receptor Information
>7u6l Chain A (length=434) Species: 1042876 (Pseudomonas putida S16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGYDVIVIGGGFAGVTAAREASRSGLKTLILEGRSRLGGRTFTSKLQKVE
LGGTWVHWTQPNVWTEIMHYGLEVEETVGLANPETVIWVTEDNVKRAPAA
EAFEIFGSACNEYYKEARNIYPRPFEPFFERKKLQHVDGLSAADYLEKLP
LTREQKDMMDSWLSGNGHNYPETIAYSEIMRWFALSNFNMPTMFDSIARY
KIKTGTHSLLEAIMADGNSEVKLSTPVTKVNQDKDKVTVTTEDGVFTASA
VIVAVPINTLHDIEYSPKLSAAKVDMGSQRHAGAGVKGYIRVKQNVGNVM
TYAPARNKLTPFTSVFTDHVDESGTLLIAFSADPKLIDINDIKAVEKALQ
PLLPGVEVTASYGYDWNLDPFSKGTWCTYRPNQTTRYLTELQKREGRLFF
AGSDMANGWRGFIDGAIENGREVGHQVATYLKRE
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 A 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)		I20 G21 G23 A25 E44 G45 R46 G51 R52 T53 G66 G67 T68 W69 V241 P270 F385 T389 W390 S417 G425 F426 I427 A430
Binding residue
(residue number reindexed from 1)		I8 G9 G11 A13 E32 G33 R34 G39 R40 T41 G52 G53 T54 W55 V227 P256 F371 T375 W376 S403 G411 F412 I413 A416
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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