Structure of PDB 5cpl Chain A Binding Site BS01

Receptor Information

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

SALFEPYTLKDVTLRNRIAIPPMCQYMAEDGLINDWHQVHYASMARGGAG
LLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIA
HAGRKASANRPWEGDDHIGADDARGWETIAPSAIAFGAHLPNVPRAMTLD
DIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYG
GSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIEL
ARRFKAGGLDLLSVSVGFTIPETNIPWGPAFMGPIAERVRREAKLPVTSA
WGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTL
PAPYAHWLE

Ligand information

• Ligand ID: 536
• InChI: InChI=1S/C13H16N2O/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H2,14,16)
• InChIKey: MSZLGNZPMBNYEO-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: C(N1C=C(CCC1)C(=O)N)c2ccccc2
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)CN2CCCC(=C2)C(=O)N
  CACTVS 3.385: NC(=O)C1=CN(CCC1)Cc2ccccc2
• Formula: C13 H16 N2 O
• Name: 1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide
• PDB chain: 5cpl Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5cpl Better than Nature: Nicotinamide Biomimetics That Outperform Natural Coenzymes.
• Resolution: 1.57 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
• Binding affinity: MOAD: Kd<25uM

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:5cpl, PDBe:5cpl, PDBj:5cpl
• PDBsum: 5cpl
• PubMed: 26727612
• UniProt: Q9R9V9