Structure of PDB 8d6c Chain B Binding Site BS01

Receptor Information
>8d6c Chain B (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQPRRVSFRGEASETSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVR
SKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWE
EGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQG
LVHLDVKPANIFLGPRGRCKLGDFGLLVELGTGEVQEGDPRYMAPELLQG
SYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSE
LRSVLVMMLEPDPKLRATAEALLALPVLR
Ligand information
Ligand IDQGR
InChIInChI=1S/C19H16BrN5O2/c1-8-3-6-13(26)9(2)16(8)25-17(21)14(18(22)27)15-19(25)24-11-5-4-10(20)7-12(11)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27)
InChIKeyUYWAHTTZGWQUAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1n2c(c(c3c2nc4ccc(cc4n3)Br)C(=O)N)N)C)O
CACTVS 3.385Cc1ccc(O)c(C)c1n2c(N)c(C(N)=O)c3nc4cc(Br)ccc4nc23
ACDLabs 12.01NC(=O)c1c2nc3cc(Br)ccc3nc2n(c1N)c1c(C)ccc(O)c1C
FormulaC19 H16 Br N5 O2
Name(1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
ChEMBLCHEMBL5185146
DrugBank
ZINC
PDB chain8d6c Chain B Residue 405 [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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PDB8d6c Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V124 K139 T187 E188 L189 C190 F240 D251
Binding residue
(residue number reindexed from 1)		V46 K61 T109 E110 L111 C112 F162 D173
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8d6c, PDBe:8d6c, PDBj:8d6c
PDBsum8d6c
PubMed35880755
UniProtQ99640|PMYT1_HUMAN Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Gene Name=PKMYT1)

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