Structure of PDB 6dxh Chain A Binding Site BS02

Receptor Information
>6dxh Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRQVSKHAFSLKQLDNPARIPPCGWKCSKCDMRENLWLNLTDGSILCGRR
YFDGSGGNNHAVEHYRETGYPLAVKLGTITPDGADVYSYDEDDMVLDPSL
AEHLSHFGIDMLKMQKT
Ligand information
Ligand IDHH4
InChIInChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyXJHBTHNAMOUNRQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(ccc(C(CCC(O)=O)=O)cc1)C(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O
CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)CCC(O)=O
FormulaC14 H18 O3
Name4-(4-tert-butylphenyl)-4-oxobutanoic acid
ChEMBLCHEMBL4460800
DrugBank
ZINCZINC000002579954
PDB chain6dxh Chain A Residue 309 [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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PDB6dxh Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W209 G220 R221 Y259 Y261
Binding residue
(residue number reindexed from 1)		W37 G48 R49 Y87 Y89
Annotation score1
Binding affinityBindingDB: Kd=170000nM
Enzymatic activity
Enzyme Commision number 3.4.19.12: ubiquitinyl hydrolase 1.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:6dxh, PDBe:6dxh, PDBj:6dxh
PDBsum6dxh
PubMed31663737
UniProtP45974|UBP5_HUMAN Ubiquitin carboxyl-terminal hydrolase 5 (Gene Name=USP5)

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