Structure of PDB 8p8f Chain A Binding Site BS01

Receptor Information
>8p8f Chain A (length=309) Species: 28214 (Sphingomonas sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THYTRPDVAAFLAFLNAQEGPKMEEMPPAGAREMMRVMGQLADVPRGEIA
KVEDRMIPGPDGDIPIRLYDNRPDREAGPVMVFYHGGGWVIGDLETHDPY
CAEAARILDMPVIAIDYRLAPEHPFPAAPIDCEAATRWVADNIACTGLVL
SGDSAGGNLTIVTALALRDEPAAKPVIAIHPIYPAVTTHNDWQSYRDFGE
GHLLTEGSMTWFGNHYAADPADRRAAPIDFPADGLPPTLLITASLDPLRD
QGRAYAAKLIEAGVPTTYREAKGTIHGYICLAQGIPSAKDDIRGALTVLK
AIVAEATGA
Ligand information
Ligand IDXBW
InChIInChI=1S/C13H12N2O/c16-13(12-8-4-5-9-14-12)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKeyNNIFYECULHSHBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)c2ccccn2
CACTVS 3.385O=C(NCc1ccccc1)c2ccccn2
FormulaC13 H12 N2 O
Name~{N}-(phenylmethyl)pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8p8f Chain A Residue 401 [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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PDB8p8f Amide formation of (hetero)aromatic esters and primary amines in buffer catalyzed by serine hydrolases: An Asp next to Ser of the catalytic triad of serine hydrolases is crucial for activity
Resolution1.8 Å
Binding residue
(original residue number in PDB)		M40 G92 G93 W94 S159 A160 L209 H281
Binding residue
(residue number reindexed from 1)		M35 G87 G88 W89 S154 A155 L204 H276
Annotation score1
External links