Structure of PDB 5ui1 Chain D Binding Site BS03

Receptor Information
>5ui1 Chain D (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKLEDGKVTISFMKELMQWYKDQKKLHRKCAYQILVQVKEVLSKLSTLVE
TTLKETEKITVCGDTHGQFYDLLNIFELNGLPSETNPYIFNGDFVDRGSF
SVEVILTLFGFKLLYPDHFHLLRGNHETDNMNQIYGFEGEVKAKYTAQMY
ELFSEVFEWLPLAQCINGKVLIMHGGLFSEDGVTLDDIRKIERNRQPPDS
GPMCDLLWSDPQPQNGRSISKRGVSCQFGPDVTKAFLEENNLDYIIRSHE
VKAEGYEVAHGGRCVTVFSAPNYCDQMGNKASYIHLQGSDLRPQFHQFTA
VPHPNVKPMAY
Ligand information
Ligand ID8D4
InChIInChI=1S/C9H7N3O2/c13-9(14)8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,10,11,12)
InChIKeyKZVFXYXQNAYXFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1nn[nH]c1c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c(nn[nH]2)C(=O)O
ACDLabs 12.01OC(=O)c2c(c1ccccc1)nnn2
FormulaC9 H7 N3 O2
Name5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
ChEMBLCHEMBL1303854
DrugBank
ZINCZINC000004384478
PDB chain5ui1 Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ui1 Crystal Structure Human PP5C in Complex with an Inhibitor
Resolution1.96 Å
Binding residue
(original residue number in PDB)		D271 R275 N303 H304 M309 Y313 R400 H427 Y451
Binding residue
(residue number reindexed from 1)		D93 R97 N125 H126 M131 Y135 R222 H249 Y273
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D242 H244 D271 D274 R275 N303 H304 H352 R400 H427
Catalytic site (residue number reindexed from 1) D64 H66 D93 D96 R97 N125 H126 H174 R222 H249
Enzyme Commision number 3.1.3.16: protein-serine/threonine phosphatase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:5ui1, PDBe:5ui1, PDBj:5ui1
PDBsum5ui1
PubMed
UniProtP53041|PPP5_HUMAN Serine/threonine-protein phosphatase 5 (Gene Name=PPP5C)

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