Structure of PDB 7kho Chain D Binding Site BS02

Receptor Information
>7kho Chain D (length=405) Species: 1042876 (Pseudomonas putida S16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDYDVVVVGGGFAGATAARECGLQGYRTLLLEARSRLGGRTFTSRFAGQE
IEFGGAWVHWLQPHVWAEMQRYGLGVVEDPLTNLDKTLIMYNDGSVESIS
PDEFGKNIRIAFEKLCHDAWEVFPRPHEPMFTERARELDKSSVLDRIKTL
GLSRLQQAQINSYMALYAGETTDKFGLPGVLKLFACGGWNYDAFMDTETH
YRIQGGTIGLINAMLTDSGAEVRMSVPVTAVEQVNGGVKIKTDDDEIITA
GVVVMTVPLNTYKHIGFTPALSKGKQRFIKEGQLSKGAKLYFAFADEQQP
LNWVQTHDYSSITIARKETIDVNDRDEVQKMFPGVAAYDWTADPFSLGAW
AAYGVGQLSRLKDLQAAEGRILFAGAETSNGWHAVIDGAVESGLRAGREV
KQLLS
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 chain7kho Chain D Residue 502 [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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PDB7kho Fast Kinetics Reveals Rate-Limiting Oxidation and the Role of the Aromatic Cage in the Mechanism of the Nicotine-Degrading Enzyme NicA2.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		G60 G62 A64 E83 A84 R85 G90 R91 G105 G106 A107 W108 P278 V279 V308 P309 W417 F422 G452 A453 A461 V462 I463 A466
Binding residue
(residue number reindexed from 1)		G9 G11 A13 E32 A33 R34 G39 R40 G54 G55 A56 W57 P227 V228 V257 P258 W340 F345 G375 A376 A384 V385 I386 A389
Annotation score1
Enzymatic activity
Enzyme Commision number 1.4.2.2: nicotine dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:7kho, PDBe:7kho, PDBj:7kho
PDBsum7kho
PubMed33464876
UniProtF8G0P2|NICA2_PSEP6 Nicotine dehydrogenase (Gene Name=nicA2)

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