Structure of PDB 5qh6 Chain A Binding Site BS01

Receptor Information

>5qh6 Chain A (length=186) Species: 9606 (Homo sapiens)

SMLDDAKARLRKYDIGGKYSHLPYNKYSVLLPLVAKEGKLHLLFTVRSEK
LRRAPGEVCFPGGKRDPTDMDDAATALREAQEEVGLRPHQVEVVCCLVPC
LIDTDTLITPFVGLIDHNFQAQPNPAEVKDVFLVPLAYFLHPQVHDQINH
IFEYTNPEDGVTYQIKGMTANLAVLVAFIILEKKPT

Ligand information

• Ligand ID: H0M
• InChI: InChI=1S/C13H12N2O2/c16-11-5-3-4-10(8-11)9-13(17)15-12-6-1-2-7-14-12/h1-8,16H,9H2,(H,14,15,17)
• InChIKey: XKXNXBRQAPWSNN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Oc1cccc(CC(=O)Nc2ccccn2)c1
  ACDLabs 12.01: N(C(Cc1cc(ccc1)O)=O)c2ccccn2
  OpenEye OEToolkits 2.0.6: c1ccnc(c1)NC(=O)Cc2cccc(c2)O
• Formula: C13 H12 N2 O2
• Name: 2-(3-hydroxyphenyl)-N-(pyridin-2-yl)acetamide
• PDB chain: 5qh6 Chain A Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qh6 PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): V43 T59 R61 C73 F74 G76 E97 E141 V142 M192
• Binding residue (residue number reindexed from 1): V29 T45 R47 C59 F60 G62 E83 E127 V128 M168
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.6.1.-

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0010945 coenzyme A diphosphatase activity
• GO:0016818 hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides
• GO:0030145 manganese ion binding

Biological Process

• GO:0009132 nucleoside diphosphate metabolic process

External links

• PDB: RCSB:5qh6, PDBe:5qh6, PDBj:5qh6
• PDBsum: 5qh6
• UniProt: P0C024|NUDT7_HUMAN Peroxisomal coenzyme A diphosphatase NUDT7 (Gene Name=NUDT7)