Structure of PDB 5qh2 Chain A Binding Site BS01

Receptor Information
>5qh2 Chain A (length=186) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMLDDAKARLRKYDIGGKYSHLPYNKYSVLLPLVAKEGKLHLLFTVRSEK
LRRAPGEVCFPGGKRDPTDMDDAATALREAQEEVGLRPHQVEVVCCLVPC
LIDTDTLITPFVGLIDHNFQAQPNPAEVKDVFLVPLAYFLHPQVHDQINH
IFEYTNPEDGVTYQIKGMTANLAVLVAFIILEKKPT
Ligand information
Ligand IDH54
InChIInChI=1S/C14H14N2O/c1-11-4-2-5-12(8-11)9-14(17)16-13-6-3-7-15-10-13/h2-8,10H,9H2,1H3,(H,16,17)
InChIKeyAHPALPGTXJXWGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1)CC(=O)Nc2cccnc2
CACTVS 3.385Cc1cccc(CC(=O)Nc2cccnc2)c1
ACDLabs 12.01N(C(Cc1cccc(C)c1)=O)c2cccnc2
FormulaC14 H14 N2 O
Name2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide
ChEMBLCHEMBL1869629
DrugBank
ZINCZINC000006714735
PDB chain5qh2 Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qh2 PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
Resolution1.74 Å
Binding residue
(original residue number in PDB)		V43 T59 R61 C73 F74 G76 E97 V142
Binding residue
(residue number reindexed from 1)		V29 T45 R47 C59 F60 G62 E83 V128
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5qh2, PDBe:5qh2, PDBj:5qh2
PDBsum5qh2
PubMed
UniProtP0C024|NUDT7_HUMAN Peroxisomal coenzyme A diphosphatase NUDT7 (Gene Name=NUDT7)

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