Structure of PDB 8zud Chain A Binding Site BS01

Receptor Information
>8zud Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HQLQPRRVSFRGETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKV
RSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAW
EEGGILYLQTELCGPSLQQHCEAWASLPEAQVWGYLRDTLLALAHLHSQG
LVHLDVKPANIFLGPRGRCKLGDFGLLVELGAGEVQEGDPRYMAPELLQG
SYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSE
LRSVLVMMLEPDPKLRATAEALLALPVLRQ
Ligand information
Ligand IDA1D82
InChIInChI=1S/C24H26N4O3/c1-14-3-4-20(29)15(2)22(14)18-11-17(12-19(23(18)25)24(26)30)16-5-6-27-21(13-16)28-7-9-31-10-8-28/h3-6,11-13,29H,7-10,25H2,1-2H3,(H2,26,30)
InChIKeyYNPXBUGWZQVVNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc(c3)N4CCOCC4)C)O
CACTVS 3.385Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N4CCOCC4
FormulaC24 H26 N4 O3
Name2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-(2-morpholin-4-ylpyridin-4-yl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain8zud 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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PDB8zud 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.
Resolution1.5051 Å
Binding residue
(original residue number in PDB)		L116 V124 A137 K139 T187 L189 C190 F240 D251
Binding residue
(residue number reindexed from 1)		L39 V47 A60 K62 T110 L112 C113 F162 D173
Annotation score1
External links
PDB RCSB:8zud, PDBe:8zud, PDBj:8zud
PDBsum8zud
PubMed39163619
UniProtQ99640|PMYT1_HUMAN Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Gene Name=PKMYT1)

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