Structure of PDB 5qhc Chain A Binding Site BS01

Receptor Information

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

SMLDDAKARLRKYDIGGKYSHLPYNKYSVLLPLVAKEGKLHLLFTVRSEK
LRRAPGEVCFPGGKRDPTDMDDAATALREAQEEVGLRPHQVEVVCCLVPC
LIDTDTLITPFVGLIDHNFQAQPNPAEVKDVFLVPLAYFLHPQVHDQINH
IFEYTNPEDGVTYQIKGMTANLAVLVAFIILEKKPT

Ligand information

• Ligand ID: H2M
• InChI: InChI=1S/C17H12F3NO/c18-17(19,20)13-6-3-5-12(11-13)14-7-1-2-8-15(14)21-10-4-9-16(21)22/h1-8,10-11H,9H2
• InChIKey: AIIYIYPODZMVSU-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(c(c1)c2cccc(c2)C(F)(F)F)N3C=CCC3=O
  CACTVS 3.385: FC(F)(F)c1cccc(c1)c2ccccc2N3C=CCC3=O
  ACDLabs 12.01: c2(N1C(=O)CC=C1)ccccc2c3cccc(c3)C(F)(F)F
• Formula: C17 H12 F3 N O
• Name: 1-[3'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]-1,3-dihydro-2H-pyrrol-2-one
• PDB chain: 5qhc Chain A Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qhc PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
• Resolution: 2.21 Å
• Binding residue (original residue number in PDB): Y41 V43 R61 R67 C73 G76 G77 I116
• Binding residue (residue number reindexed from 1): Y27 V29 R47 R53 C59 G62 G63 I102
• 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:5qhc, PDBe:5qhc, PDBj:5qhc
• PDBsum: 5qhc
• UniProt: P0C024|NUDT7_HUMAN Peroxisomal coenzyme A diphosphatase NUDT7 (Gene Name=NUDT7)