Structure of PDB 7n91 Chain B Binding Site BS01

Receptor Information
>7n91 Chain B (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMIVRNA
KDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQL
EREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKL
TDFGLCTIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRK
KTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAH
PFFRHINWEELLARKVEPPFKPLLQSEEDVSQFDSKFTRQTPVDSPESAN
QVFLGFEYVAPSV
Ligand information
Ligand ID1RJ
InChIInChI=1S/C18H18FN5O/c1-21-9-15(11-4-2-5-12(19)8-11)24-18-14-7-3-6-13(17(20)25)16(14)22-10-23-18/h2-8,10,15,21H,9H2,1H3,(H2,20,25)(H,22,23,24)/t15-/m1/s1
InChIKeyRBMOLIOJAWRTIV-OAHLLOKOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)C(CNC)Nc1ncnc2c1cccc2C(N)=O
CACTVS 3.385CNC[CH](Nc1ncnc2c(cccc12)C(N)=O)c3cccc(F)c3
OpenEye OEToolkits 2.0.7CNCC(c1cccc(c1)F)Nc2c3cccc(c3ncn2)C(=O)N
OpenEye OEToolkits 2.0.7CNC[C@H](c1cccc(c1)F)Nc2c3cccc(c3ncn2)C(=O)N
CACTVS 3.385CNC[C@@H](Nc1ncnc2c(cccc12)C(N)=O)c3cccc(F)c3
FormulaC18 H18 F N5 O
Name4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
ChEMBLCHEMBL3685329
DrugBank
ZINCZINC000114343430
PDB chain7n91 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n91 Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L97 G98 K99 G100 V105 A121 K123 L172 E173 Y174 L175 M225 D236 F382
Binding residue
(residue number reindexed from 1)		L13 G14 K15 G16 V21 A37 K39 L88 E89 Y90 L91 M141 D152 F283
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:7n91, PDBe:7n91, PDBj:7n91
PDBsum7n91
PubMed34596404
UniProtP23443|KS6B1_HUMAN Ribosomal protein S6 kinase beta-1 (Gene Name=RPS6KB1)

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