Structure of PDB 7c4a Chain A Binding Site BS01

Receptor Information
>7c4a Chain A (length=435) Species: 1042876 (Pseudomonas putida S16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFDYDVVVVGGGFAGATAARECGLQGYRTLLLEARSRLGGRTFTSRFAGQ
EIEFGGAWVHWLQPHVWAEMQRYGLGVVEDPLTNLDKTLIMYNDGSVESI
SPDEFGKNIRIAFEKLCHDAWEVFPRPHEPMFTERARELDKSSVLDRIKT
LGLSRLQQAQINSYMALYAGETTDKFGLPGVLKLFACGGWNYDAFMDTET
HYRIQGGTIGLINAMLTDSGAEVRMSVPVTAVEQVNGGVKIKTDDDEIIT
AGVVVMTVPLNTYKHIGFTPALSKGKQRFIKEGQLSKGAKLYVHVKQNLG
RVFAFADEQQPLNWVQTHDYSDELGTILSITIARKETIDVNDRDAVTREV
QKMFPGVEVLGTAAYDWTADPFSLGAWAAYGVGQLSRLKDLQAAEGRILF
AGAETSNGWHANIDGAVESGLRAGREVKQLLSLEH
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 chain7c4a Chain A Residue 1001 [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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PDB7c4a Molecular Deceleration Regulates Toxicant Release to Prevent Cell Damage in Pseudomonas putida S16 (DSM 28022).
Resolution2.05 Å
Binding residue
(original residue number in PDB)		V59 G60 G62 A64 E83 A84 R85 G90 R91 G105 G106 A107 W108 P278 V279 V308 P309 F422 A426 W427 G452 A453 A461 N462 I463 A466
Binding residue
(residue number reindexed from 1)		V9 G10 G12 A14 E33 A34 R35 G40 R41 G55 G56 A57 W58 P228 V229 V258 P259 F372 A376 W377 G402 A403 A411 N412 I413 A416
Annotation score1
Enzymatic activity
Enzyme Commision number 1.4.2.2: nicotine dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:7c4a, PDBe:7c4a, PDBj:7c4a
PDBsum7c4a
PubMed32873764
UniProtF8G0P2|NICA2_PSEP6 Nicotine dehydrogenase (Gene Name=nicA2)

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