Structure of PDB 8a9k Chain D Binding Site BS02

Receptor Information
>8a9k Chain D (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLNNLGNTSYLNSILQVLYFCPGFKSGVKHLFNIISRKKYELICSLQSLI
ISVEQLQASFLLNPLQHDAQEVLQCILGNIQETCQLLKKGFELVEKLFQG
QLVLRTRCLECESLTERREDFQDISVPVQEDMKTLRWAISQFASVERIVG
EDKYFCENCHHYTEAERSLLFDKMPEVITIHLKCFAASGLSKINTPLLTP
LKLSLEEWSTKPTNDSYGLFAVVMHSGITISSGHYTASVKVTYEGKWLLF
DDSEVKVTEEKDFLNSLSPSTSPTSTPYLLFYKKL
Ligand information
Ligand IDJDA
InChIInChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)
InChIKeyVUIRVWPJNKZOSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccnn4)n2
OpenEye OEToolkits 2.0.7Cc1cnc(nc1NCc2ccc(cc2)n3ccnn3)c4ccccc4C(C)C
FormulaC23 H24 N6
Name5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
ChEMBLCHEMBL3182437
DrugBank
ZINCZINC000098023188
PDB chain8a9k Chain D Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a9k Cryo-EM reveals a mechanism of USP1 inhibition through a cryptic binding site.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		L96 Q97 Y100 V156 Q160 F163 L748 F750 S753
Binding residue
(residue number reindexed from 1)		L15 Q16 Y19 V53 Q57 F60 L248 F250 S253
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:0008233 peptidase activity
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0001501 skeletal system development
GO:0006281 DNA repair
GO:0006282 regulation of DNA repair
GO:0006508 proteolysis
GO:0009411 response to UV
GO:0016579 protein deubiquitination
GO:0035520 monoubiquitinated protein deubiquitination
GO:0046427 positive regulation of receptor signaling pathway via JAK-STAT
GO:1904333 positive regulation of error-prone translesion synthesis
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8a9k, PDBe:8a9k, PDBj:8a9k
PDBsum8a9k
PubMed36170365
UniProtO94782|UBP1_HUMAN Ubiquitin carboxyl-terminal hydrolase 1 (Gene Name=USP1)

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