Structure of PDB 9fci Chain D Binding Site BS02

Receptor Information

>9fci Chain D (length=299) Species: 9606 (Homo sapiens)

NLGNTSYLNSILQVLYFCPGFKSGVKHLFNIISRKKEALASYELICSLQS
LIISVEQLQASQPRRLLNTLRELNPMYELQHDAQEVLQCILGNIQETCQL
LKKEGFELVEKLFQGQLVLRTRCLECESLTERREDFQDISVPVQEDMKTL
RWAISQFASVERIVGEDKYFCENCHHYTEAERSLLFDKMPEVITIHLKCF
AASGLSKINTPLLTPLKLSLEEWSTKPTNDSYGLFAVVMHSGITISSGHY
TASVKVTEGKWLLFDDSEVKVTEEKDFLNSLSPSTSPTSTPYLLFYKKL

Ligand information

• Ligand ID: A1IB8
• InChI: InChI=1S/C27H25F3N8O/c1-15(2)37-13-20(27(28,29)30)35-24(37)18-6-4-16(5-7-18)12-38-25-19(11-34-38)10-31-23(36-25)21-22(17-8-9-17)32-14-33-26(21)39-3/h4-7,10-11,13-15,17H,8-9,12H2,1-3H3
• InChIKey: KCBWAFJCKVKYHO-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1ncnc(C2CC2)c1c3ncc4cnn(Cc5ccc(cc5)c6nc(cn6C(C)C)C(F)(F)F)c4n3
  OpenEye OEToolkits 2.0.7: CC(C)n1cc(nc1c2ccc(cc2)Cn3c4c(cnc(n4)c5c(ncnc5OC)C6CC6)cn3)C(F)(F)F
• Formula: C27 H25 F3 N8 O
• Name: 6-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
• PDB chain: 9fci Chain D Residue 802

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9fci Structural and Biochemical Insights into the Mechanism of Action of the Clinical USP1 Inhibitor, KSQ-4279.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): L96 Q97 Y100 V156 Q160 P178 L748 F750 S753 V755
• Binding residue (residue number reindexed from 1): L12 Q13 Y16 V55 Q59 P63 L262 F264 S267 V269
• Annotation score: 1

External links

• PDB: RCSB:9fci, PDBe:9fci, PDBj:9fci
• PDBsum: 9fci
• PubMed: 39190802
• UniProt: O94782|UBP1_HUMAN Ubiquitin carboxyl-terminal hydrolase 1 (Gene Name=USP1)