Structure of PDB 9fcj Chain D Binding Site BS02

Receptor Information
>9fcj Chain D (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGLNNLGNTSYLNSILQVLYFCPGFKSGVKHLFNIISRKKYELICSLQSL
IISVEQLQASFLLNPEKYTDELATQPRRLLNTLRELNPMLQHDAQEVLQC
ILGNIQETCQLLKKGFELVEKLFQGQLVLRTRCLECESLTERREDFQDIS
VPVQEDMKTLRWAISQFASVERIVGEDKYFCENCHHYTEAERSLLFDKMP
EVITIHLKCFAASGLSKINTPLLTPLKLSLEEWSTKPTNDSYGLFAVVMH
SGITISSGHYTASVKVTKEYEGKWLLFDDSEVKVTEEKDFLNSLSPSTSP
TSTPYLLFYKKL
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 chain9fcj Chain D Residue 1001 [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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PDB9fcj Structural and Biochemical Insights into the Mechanism of Action of the Clinical USP1 Inhibitor, KSQ-4279.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L96 Q97 Y100 V156 Q160 F163 Y170 L748 F750 S753
Binding residue
(residue number reindexed from 1)		L16 Q17 Y20 V54 Q58 F61 Y68 L275 F277 S280
Annotation score1
External links
PDB RCSB:9fcj, PDBe:9fcj, PDBj:9fcj
PDBsum9fcj
PubMed39190802
UniProtO94782|UBP1_HUMAN Ubiquitin carboxyl-terminal hydrolase 1 (Gene Name=USP1)

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