Structure of PDB 6b6k Chain A Binding Site BS01

Receptor Information

>6b6k Chain A (length=283) Species: 6183 (Schistosoma mansoni)

PVVANYENASMAADYIKRVSNVLPDIGIICGSGLGKLIEEIEERKVIPYI
NIPNFPKTTVAGHVGNLVLGSVGGRKIVAMQGRLHMYEGYSNQEIALPIR
VMKLLGVRVLLITNLAGGINRKLKSGDFVLIKGHINFPGLGLNNVLVGPN
QDEFGPRFPDLSNAYDRLLQQLALKIAQENDFQDLVHEGVYAFNGGPTYE
SPDESNMLLKLGCDVVGMSTVPEVIIACHCGIKVLAVSLIANNSILDAEN
DVSINHEKVLAVAEKRADLLQMWFKEIITRLPL

Ligand information

• Ligand ID: CVG
• InChI: InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)
• InChIKey: QZWIXLPWMGHDDD-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: Cc1ccc(nn1)O
  CACTVS 3.385: Cc1ccc(O)nn1
  ACDLabs 12.01: c1cc(O)nnc1C
• Formula: C5 H6 N2 O
• Name: 6-methylpyridazin-3-ol
• ZINC: ZINC000008603112
• PDB chain: 6b6k Chain A Residue 308

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6b6k Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 3-methylpyridazin-1-ium-6-olate
• Resolution: 1.46 Å
• Binding residue (original residue number in PDB): A119 G120 Y202 E203 M221
• Binding residue (residue number reindexed from 1): A116 G117 Y199 E200 M218
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S35 H66 H88 Y90 E91 L118 M221 S222 N245 H259
• Catalytic site (residue number reindexed from 1): S32 H63 H85 Y87 E88 L115 M218 S219 N242 H256
• Enzyme Commision number: 2.4.2.1: purine-nucleoside phosphorylase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004731 purine-nucleoside phosphorylase activity
• GO:0016757 glycosyltransferase activity
• GO:0047975 guanosine phosphorylase activity

Biological Process

• GO:0006139 nucleobase-containing compound metabolic process
• GO:0009116 nucleoside metabolic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:6b6k, PDBe:6b6k, PDBj:6b6k
• PDBsum: 6b6k
• UniProt: A0A0U3AGT1