Structure of PDB 6iin Chain A Binding Site BS01

Receptor Information
>6iin Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELPCGLTNLGNTCYMNATVQCIRSVPELKDALKRYAGALRASGEMASAQ
YITAALRDLFDSMDKTSSSIPPIILLQFLHMAFPQFAEKGEQGQYLQQDA
NECWIQMMRVLQQKLEAIEKSLIDQFFGVEFETTMKCTESEEEEVTKGKE
NQLQLSCFINQEVKYLFTGLKLRLQEEITKQSPTLQRNALYIKSSKISRL
PAYLTIQMVRFFYNAKVLKDVKFPLMLDMYELCTPELQEKMVSFRSKFKD
LYEPFSFADDIGSNNCGYYDLQAVLTHQGRSSSSGHYVSWVKRKQDEWIK
FDDDKVSIVTPEDILRLSGGGDWHIAYVLLYGPRRV
Ligand information
Ligand IDA8O
InChIInChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3
InChIKeyWFOUOZGIXDMUJU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O
OpenEye OEToolkits 2.0.6Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O
CACTVS 3.385Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3
FormulaC20 H23 N3 O2
Name4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
ChEMBLCHEMBL5276142
DrugBank
ZINC
PDB chain6iin Chain A Residue 501 [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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PDB6iin Small molecule inhibitors reveal allosteric regulation of USP14 via steric blockade.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		Q197 Q198 D199 F331 H426 S431 S432 Y436 Y476
Binding residue
(residue number reindexed from 1)		Q97 Q98 D99 F211 H277 S282 S283 Y287 Y327
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.08,IC50=0.83uM
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:6iin, PDBe:6iin, PDBj:6iin
PDBsum6iin
PubMed30254335
UniProtP54578|UBP14_HUMAN Ubiquitin carboxyl-terminal hydrolase 14 (Gene Name=USP14)

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