Structure of PDB 7n93 Chain A Binding Site BS01

Receptor Information
>7n93 Chain A (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMIVRNAKD
TAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLER
EGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTD
FGLCKECGTIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGEN
RKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQ
AHPFFRHINWEELLARKVEPPFKPLLQSEEDVSQFDSKFTRQTPVDSPNQ
VFLGFEYVAPSV
Ligand information
Ligand ID1SK
InChIInChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1
InChIKeyHXAUJHZZPCBFPN-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1cccc2c(N[CH](CN3CCC3)c4ccc(Cl)c(c4)C(F)(F)F)ncnc12
CACTVS 3.385NC(=O)c1cccc2c(N[C@H](CN3CCC3)c4ccc(Cl)c(c4)C(F)(F)F)ncnc12
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)C(=O)N)ncnc2N[C@H](CN3CCC3)c4ccc(c(c4)C(F)(F)F)Cl
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)C(=O)N)ncnc2NC(CN3CCC3)c4ccc(c(c4)C(F)(F)F)Cl
ACDLabs 12.01FC(F)(F)c1cc(ccc1Cl)C(Nc1ncnc2c1cccc2C(N)=O)CN1CCC1
FormulaC21 H19 Cl F3 N5 O
Name4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide
ChEMBLCHEMBL4871106
DrugBankDB15431
ZINC
PDB chain7n93 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n93 Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		G98 K99 G100 K104 V105 A121 K123 L172 Y174 E222 N223 M225 D236
Binding residue
(residue number reindexed from 1)		G12 K13 G14 K18 V19 A35 K37 L86 Y88 E136 N137 M139 D150
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:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7n93, PDBe:7n93, PDBj:7n93
PDBsum7n93
PubMed34596404
UniProtP23443|KS6B1_HUMAN Ribosomal protein S6 kinase beta-1 (Gene Name=RPS6KB1)

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