Structure of PDB 8zul Chain A Binding Site BS01

Receptor Information

>8zul Chain A (length=278) Species: 9606 (Homo sapiens)

HQLQPRRVSFRGLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRS
KEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEE
GGILYLQTELCGPSLQQHCEAWASLPEAQVWGYLRDTLLALAHLHSQGLV
HLDVKPANIFLGPRGRCKLGDFGLLVELGAGEVQEGDPRYMAPELLQGSY
GTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELR
SVLVMMLEPDPKLRATAEALLALPVLRQ

Ligand information

• Ligand ID: A1D84
• InChI: InChI=1S/C24H27N5O2/c1-13-3-4-20(30)14(2)22(13)18-9-16(10-19(23(18)26)24(27)31)15-5-7-28-21(11-15)29-8-6-17(25)12-29/h3-5,7,9-11,17,30H,6,8,12,25-26H2,1-2H3,(H2,27,31)/t17-/m1/s1
• InChIKey: OVPMEUICXCKOJF-QGZVFWFLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc(c3)N4CCC(C4)N)C)O
  CACTVS 3.385: Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N4CC[CH](N)C4
  CACTVS 3.385: Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N4CC[C@@H](N)C4
  OpenEye OEToolkits 2.0.7: Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc(c3)N4CC[C@H](C4)N)C)O
• Formula: C24 H27 N5 O2
• Name: 2-azanyl-5-[2-[(3~{R})-3-azanylpyrrolidin-1-yl]pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide
• PDB chain: 8zul Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8zul Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
• Resolution: 1.80026 Å
• Binding residue (original residue number in PDB): Y121 V124 A137 K139 H161 T187 L189 C190 N238 F240 D251
• Binding residue (residue number reindexed from 1): Y42 V45 A58 K60 H82 T108 L110 C111 N158 F160 D171
• Annotation score: 1

External links

• PDB: RCSB:8zul, PDBe:8zul, PDBj:8zul
• PDBsum: 8zul
• PubMed: 39163619
• UniProt: Q99640|PMYT1_HUMAN Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Gene Name=PKMYT1)