Structure of PDB 5cpn Chain A Binding Site BS01

Receptor Information

>5cpn Chain A (length=359) Species: 303 (Pseudomonas putida)

SALFEPYTLKDVTLRNRIAIPPMCQYMAEDGLINDWHQVHYASMARGGAG
LLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIA
HAGRKASANRPWEGDDHIGADDARGWETIAPSAIAFGAHLPNVPRAMTLD
DIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYG
GSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIEL
ARRFKAGGLDLLSVSVGFTIPETNIPWGPAFMGPIAERVRREAKLPVTSA
WGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTL
PAPYAHWLE

Ligand information

• Ligand ID: 531
• InChI: InChI=1S/C14H19NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3/t14-/m0/s1
• InChIKey: PSOOKVRLQJHUPX-AWEZNQCLSA-N
• SMILES:
  CACTVS 3.385
  OpenEye OEToolkits 1.9.2: CC(=O)[C@H]1CCCN(C1)Cc2ccccc2
  OpenEye OEToolkits 1.9.2: CC(=O)C1CCCN(C1)Cc2ccccc2
  CACTVS 3.385: CC(=O)[CH]1CCCN(C1)Cc2ccccc2
  ACDLabs 12.01: C(c1ccccc1)N2CC(C(=O)C)CCC2
• Formula: C14 H19 N O
• Name: 1-[(3S)-1-benzylpiperidin-3-yl]ethanone
• PDB chain: 5cpn Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5cpn Better than Nature: Nicotinamide Biomimetics That Outperform Natural Coenzymes.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): Y27 H178 H181 Y183
• Binding residue (residue number reindexed from 1): Y26 H177 H180 Y182
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C25 H178 H181 Y183 R231 R240
• Catalytic site (residue number reindexed from 1): C24 H177 H180 Y182 R230 R239

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003959 NADPH dehydrogenase activity
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0050661 NADP binding

External links

• PDB: RCSB:5cpn, PDBe:5cpn, PDBj:5cpn
• PDBsum: 5cpn
• PubMed: 26727612
• UniProt: Q9R9V9