Structure of PDB 8pw1 Chain J Binding Site BS01

Receptor Information
>8pw1 Chain J (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQLKPMEINPEMLNKVLSRLGVAGQWRFVDVLGLEEESLGSVPAPACAL
LLLFPLTAQHENFRKKQIEELKGQEVSPKVYFMKQTIGNSCGTIGLIHAV
ANNQDKLGFEDGSVLKQFLSETEKMSPEDRAKCFEKNEAIQAAHDAVAQE
GQCRVNFHFILFNNVDGHLYELDGRMPFPVNHGASSEDTLLKDAAKVCRE
FTEREQGEVRFSAVALCKA
Ligand information
Ligand IDGKO
InChIInChI=1S/C22H27N7O2/c1-3-4-5-10-24-21(30)17-6-8-18(9-7-17)29-14-20(25-16-29)26-22(31)19-13-28(15-23)12-11-27(19)2/h1,6-9,14-16,19,23H,4-5,10-13H2,2H3,(H,24,30)(H,26,31)
InChIKeyAXJVUUFDFGBJHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(C[C@H]1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N
CACTVS 3.385CN1CCN(C[C@@H]1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N
CACTVS 3.385CN1CCN(C[CH]1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N
OpenEye OEToolkits 2.0.7CN1CCN(CC1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N
FormulaC22 H27 N7 O2
Name(2~{S})-4-(iminomethyl)-1-methyl-~{N}-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]piperazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8pw1 Chain J Residue 301 [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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PDB8pw1 N-Cyanopiperazines as Specific Covalent Inhibitors of the Deubiquitinating Enzyme UCHL1.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E7 I8 L52 G87 C90 F160 R213 F214
Binding residue
(residue number reindexed from 1)		E8 I9 L53 G88 C91 F157 R210 F211
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.19.12: ubiquitinyl hydrolase 1.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
GO:0004843 cysteine-type deubiquitinase activity
GO:0005515 protein binding
GO:0008234 cysteine-type peptidase activity
GO:0008242 omega peptidase activity
GO:0031625 ubiquitin protein ligase binding
GO:0031694 alpha-2A adrenergic receptor binding
GO:0043022 ribosome binding
GO:0043130 ubiquitin binding
Biological Process
GO:0002176 male germ cell proliferation
GO:0002931 response to ischemia
GO:0006508 proteolysis
GO:0006511 ubiquitin-dependent protein catabolic process
GO:0007409 axonogenesis
GO:0007412 axon target recognition
GO:0007628 adult walking behavior
GO:0016241 regulation of macroautophagy
GO:0016579 protein deubiquitination
GO:0019896 axonal transport of mitochondrion
GO:0042755 eating behavior
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
GO:0043407 negative regulation of MAP kinase activity
GO:0045821 positive regulation of glycolytic process
GO:0050905 neuromuscular process
GO:0055001 muscle cell development
GO:0071466 cellular response to xenobiotic stimulus
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030424 axon
GO:0043025 neuronal cell body
GO:0044306 neuron projection terminus
GO:1904115 axon cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8pw1, PDBe:8pw1, PDBj:8pw1
PDBsum8pw1
PubMed38239128
UniProtP09936|UCHL1_HUMAN Ubiquitin carboxyl-terminal hydrolase isozyme L1 (Gene Name=UCHL1)

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