Structure of PDB 5qgn Chain A Binding Site BS02

Receptor Information

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

SMLDDAKARLRKYDIGGKYSHLPYNKYSVLLPLVAKEGKLHLLFTVRSEK
LRRAPGEVCFPGGKRDPTDMDDAATALREAQEEVGLRPHQVEVVCCLVPC
LIDTDTLITPFVGLIDHNFQAQPNPAEVKDVFLVPLAYFLHPQVHDQINH
IFEYTNPEDGVTYQIKGMTANLAVLVAFIILEKKPT

Ligand information

• Ligand ID: H4D
• InChI: InChI=1S/C13H12BNO5S/c16-12(7-11-2-1-3-21-11)15-10-5-8(13(17)18)4-9(6-10)14(19)20/h1-6,19-20H,7H2,(H,15,16)(H,17,18)
• InChIKey: CFVZHOLBBPQSIQ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OB(O)c1cc(NC(=O)Cc2sccc2)cc(c1)C(O)=O
  OpenEye OEToolkits 2.0.6: B(c1cc(cc(c1)NC(=O)Cc2cccs2)C(=O)O)(O)O
  ACDLabs 12.01: N(C(=O)Cc1cccs1)c2cc(cc(c2)C(=O)O)B(O)O
• Formula: C13 H12 B N O5 S
• Name: 3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid
• ChEMBL: CHEMBL574401
• ZINC: ZINC000170121744
• PDB chain: 5qgn Chain A Residue 306

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qgn PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): Y41 V43 K78 E93
• Binding residue (residue number reindexed from 1): Y27 V29 K64 E79
• 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:5qgn, PDBe:5qgn, PDBj:5qgn
• PDBsum: 5qgn
• UniProt: P0C024|NUDT7_HUMAN Peroxisomal coenzyme A diphosphatase NUDT7 (Gene Name=NUDT7)