Structure of PDB 6iil Chain A Binding Site BS01

Receptor Information
>6iil Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPCGLTNLGNTCYMNATVQCIRSVPELKDALKRYAGALRASGEMASAQY
ITAALRDLFDSMDKTSSSIPPIILLQFLHMAFPQFAEKGEQGQYLQQDAN
ECWIQMMRVLQQKLEAIEDKSLIDQFFGVEFETTMKCTESEEEEVTKGKE
NQLQLSCFINQEVKYLFTGLKLRLQEEITKQSPTLQRNALYIKSSKISRL
PAYLTIQMVRFFNAKVLKDVKFPLMLDMYELCTPELQEKMVSFRSKFKDL
EDKKYEPFSFADDIGSNNCGYYDLQAVLTHQGRSSSSGHYVSWVKRKQDE
WIKFDDDKVSIVTPEDILRLSGGGDWHIAYVLLYGPRRVEI
Ligand information
Ligand IDA8F
InChIInChI=1S/C19H23ClN2O/c1-14-12-18(19(23)13-21-10-4-3-5-11-21)15(2)22(14)17-8-6-16(20)7-9-17/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyVXQIPRWKLACSKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3
OpenEye OEToolkits 2.0.6Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3
ACDLabs 12.01O=C(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCCCC3
FormulaC19 H23 Cl N2 O
Name1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
ChEMBL
DrugBank
ZINCZINC000000038282
PDB chain6iil Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6iil Small molecule inhibitors reveal allosteric regulation of USP14 via steric blockade.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q197 Q198 D199 F331 H426 S431 S432 Y436 Y476
Binding residue
(residue number reindexed from 1)		Q96 Q97 D98 F211 H280 S285 S286 Y290 Y330
Annotation score1
Binding affinityMOAD: ic50=0.68uM
PDBbind-CN: -logKd/Ki=6.17,IC50=0.68uM
Enzymatic activity
Enzyme Commision number 3.4.19.12: ubiquitinyl hydrolase 1.
Gene Ontology
Molecular Function
GO:0004843 cysteine-type deubiquitinase activity
Biological Process
GO:0016579 protein deubiquitination
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6iil, PDBe:6iil, PDBj:6iil
PDBsum6iil
PubMed30254335
UniProtP54578|UBP14_HUMAN Ubiquitin carboxyl-terminal hydrolase 14 (Gene Name=USP14)

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