Structure of PDB 8d6f Chain B Binding Site BS01

Receptor Information
>8d6f Chain B (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLQPRRVSFQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKEDG
RLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGGIL
YLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLVHLD
VKPANIFLGPRGRCKLGDFGLLVELGVQEGDPRYMAPELLQGSYGTAADV
FSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSVLVMM
LEPDPKLRATAEALLALPVLRQ
Ligand information
Ligand IDQG5
InChIInChI=1S/C18H15N5O2/c1-9-6-7-10(24)8-13(9)23-16(19)14(17(20)25)15-18(23)22-12-5-3-2-4-11(12)21-15/h2-8,24H,19H2,1H3,(H2,20,25)
InChIKeyZHMCGBRGDVCXLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1n2c(c(c3c2nc4ccccc4n3)C(=O)N)N)O
ACDLabs 12.01NC(=O)c1c2nc3ccccc3nc2n(c1N)c1cc(O)ccc1C
CACTVS 3.385Cc1ccc(O)cc1n2c(N)c(C(N)=O)c3nc4ccccc4nc23
FormulaC18 H15 N5 O2
Name(1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
ChEMBLCHEMBL3321809
DrugBank
ZINCZINC000299834742
PDB chain8d6f Chain B Residue 402 [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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PDB8d6f Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		V124 A137 K139 H161 T187 L189 C190 F240 D251
Binding residue
(residue number reindexed from 1)		V41 A54 K56 H78 T104 L106 C107 F157 D168
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
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Biological Process
External links
PDB RCSB:8d6f, PDBe:8d6f, PDBj:8d6f
PDBsum8d6f
PubMed35880755
UniProtQ99640|PMYT1_HUMAN Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Gene Name=PKMYT1)

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