Structure of PDB 7c49 Chain B Binding Site BS02

Receptor Information

>7c49 Chain B (length=424) Species: 1042876 (Pseudomonas putida S16)

GGFDYDVVVVGGGFAGATAARECGLQGYRTLLLEARSRLGGRTFTSRFAG
QEIEFGGAWVHWLQPHVWAEMQRYGLGVVEDPLTNLDKTLIMYNDGSVES
ISPDEFGKNIRIAFEKLCHDAWEVFPRPHEPMFTERARELDKSSVLDRIK
TLGLSRLQQAQINSYMALYAGETTDKFGLPGVLKLFACGGWNYDAFMDTE
THYRIQGGTIGLINAMLTDSGAEVRMSVPVTAVEQVNGGVKIKTDDDEII
TAGVVVMTVPLNTYKHIGFTPALSKGKQRFIKEGQLSKGAKLYVHVKQNL
GRVFAFADEQQPLNWVQTHDYSDELGTILSITIARKETIDVNDRDAVTRE
VQKMFPGVEVLGTAAYDWTADPFSLGAWAAYGVGQLSRLKDLQAATSNGW
HANIDGAVESGLRAGREVKQLLSL

Ligand information

• Ligand ID: HNL
• InChI: InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1
• InChIKey: ATRCOGLZUCICIV-VIFPVBQESA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CN1CCCC1c2ccc(nc2)O
  CACTVS 3.352: CN1CCC[CH]1c2ccc(O)nc2
  CACTVS 3.352: CN1CCC[C@H]1c2ccc(O)nc2
  OpenEye OEToolkits 1.7.0: C[N@@]1CCC[C@H]1c2ccc(nc2)O
  ACDLabs 11.02: n1cc(ccc1O)C2N(C)CCC2
• Formula: C10 H14 N2 O
• Name: 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol;
  6-hydroxy-L-nicotine
• ZINC: ZINC000008576195
• PDB chain: 7c49 Chain B Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7c49 Molecular Deceleration Regulates Toxicant Release to Prevent Cell Damage in Pseudomonas putida S16 (DSM 28022).
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): L217 Y218 T250 W364 T381 W427 A461
• Binding residue (residue number reindexed from 1): L168 Y169 T201 W315 T332 W378 A402
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 1.4.2.2: nicotine dehydrogenase.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:7c49, PDBe:7c49, PDBj:7c49
• PDBsum: 7c49
• PubMed: 32873764
• UniProt: F8G0P2|NICA2_PSEP6 Nicotine dehydrogenase (Gene Name=nicA2)