Structure of PDB 6bhb Chain A Binding Site BS01

Receptor Information

>6bhb Chain A (length=281) Species: 6183 (Schistosoma mansoni)

VVANYENASMAADYIKRVSNVLPDIGIICGSGLGKLIEEIEERKVIPYIN
IPNFPKTTVAGHVGNLVLGSVGGRKIVAMQGRLHMYEGYSNQEIALPIRV
MKLLGVRVLLITNLAGGINRKLKSGDFVLIKGHINFPGLGLNNVLVGPNQ
DEFGPRFPDLSNAYDRLLQQLALKIAQENDFQDLVHEGVYAFNGGPTYES
PDESNMLLKLGCDVVGMSTVPEVIIACHCGIKVLAVSLIANNSILDAEND
VSINHEKVLAVAEKRADLLQMWFKEIITRLP

Ligand information

• Ligand ID: DS1
• InChI: InChI=1S/C4H5N3O/c5-4-6-1-3(8)2-7-4/h1-2,8H,(H2,5,6,7)
• InChIKey: NVYMOVCPYONOSF-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Nc1ncc(O)cn1
  ACDLabs 12.01: c1c(O)cnc(n1)N
  OpenEye OEToolkits 2.0.6: c1c(cnc(n1)N)O
• Formula: C4 H5 N3 O
• Name: 2-aminopyrimidin-5-ol
• ZINC: ZINC000021298001
• PDB chain: 6bhb Chain A Residue 309

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6bhb Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 2-aminopyrimidin-5-ol
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): G120 Y202 E203 M221
• Binding residue (residue number reindexed from 1): G116 Y198 E199 M217
• 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): S31 H62 H84 Y86 E87 L114 M217 S218 N241 H255
• 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:6bhb, PDBe:6bhb, PDBj:6bhb
• PDBsum: 6bhb
• UniProt: A0A0U3AGT1