Structure of PDB 6iik Chain B Binding Site BS01

Receptor Information
>6iik Chain B (length=334) 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
PAYLTIQMVRFFAKVLKDVKFPLMLDMYELCTPELQEKMVSFRSKFKKYE
PFSFADDIGSNNCGYYDLQAVLTHQGRSSSSGHYVSWVKRKQDEWIKFDD
DKVSIVTPEDILRLSGGGDWHIAYVLLYGPRRVE
Ligand information
Ligand IDIU1
InChIInChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKeyJUWDSDKJBMFLHE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3
ACDLabs 12.01O=C(c1c(n(c(c1)C)c2ccc(cc2)F)C)CN3CCCC3
OpenEye OEToolkits 2.0.6Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)CN3CCCC3
FormulaC18 H21 F N2 O
Name1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one
ChEMBLCHEMBL1410015
DrugBank
ZINCZINC000000038235
PDB chain6iik Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6iik Small molecule inhibitors reveal allosteric regulation of USP14 via steric blockade.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		Q197 Q198 D199 K342 H426 S431 Y436 Y476
Binding residue
(residue number reindexed from 1)		Q96 Q97 D98 K214 H274 S279 Y284 Y324
Annotation score1
Binding affinityMOAD: ic50=12.25uM
BindingDB: IC50=4000nM
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:6iik, PDBe:6iik, PDBj:6iik
PDBsum6iik
PubMed30254335
UniProtP54578|UBP14_HUMAN Ubiquitin carboxyl-terminal hydrolase 14 (Gene Name=USP14)

[Back to BioLiP]