Structure of PDB 8ztx Chain A Binding Site BS01

Receptor Information
>8ztx Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HQLQPRRVSFRGSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKE
DGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGG
ILYLQTELCGPSLQQHCEAWASLPEAQVWGYLRDTLLALAHLHSQGLVHL
DVKPANIFLGPRGRCKLGDFGLLVELGAGEVQEGDPRYMAPELLQGSYGT
AADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSV
LVMMLEPDPKLRATAEALLALPVLRQ
Ligand information
Ligand IDA1D83
InChIInChI=1S/C20H19N3O2/c1-11-3-4-17(24)12(2)18(11)15-9-14(13-5-7-23-8-6-13)10-16(19(15)21)20(22)25/h3-10,24H,21H2,1-2H3,(H2,22,25)
InChIKeyWMCIJTOVEOXHKF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccncc3
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccncc3)C)O
FormulaC20 H19 N3 O2
Name2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide
ChEMBL
DrugBank
ZINC
PDB chain8ztx Chain A Residue 401 [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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PDB8ztx 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.
Resolution1.70033 Å
Binding residue
(original residue number in PDB)		V124 A137 K139 T187 L189 C190 F240 D251
Binding residue
(residue number reindexed from 1)		V43 A56 K58 T106 L108 C109 F158 D169
Annotation score1
External links
PDB RCSB:8ztx, PDBe:8ztx, PDBj:8ztx
PDBsum8ztx
PubMed39163619
UniProtQ99640|PMYT1_HUMAN Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Gene Name=PKMYT1)

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