Structure of PDB 6bx6 Chain A Binding Site BS01

Receptor Information
>6bx6 Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGHYVLGDTLGVGTFGKVKIGEHQLTGHKVAVKILNRQKIRSLDVVGKIK
REIQNLKLFRHPHIIKLYQVISTPTDFFMVMEYVSGGELFDYICKHGRVE
EMEARRLFQQILSAVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSN
YAAPEYAGPEVDIWSCGVILYALLCGTLPFDDEHVPTLFKKIRGGVFYIP
EYLNRSVATLLMHMLQVDPLKRATIKDIREHEWFKQDLPSYLF
Ligand information
Ligand IDEDJ
InChIInChI=1S/C21H21BrN4O5/c1-23-19(27)13-7-5-6-8-15(13)31-20-14(22)11-24-21(26-20)25-12-9-16(28-2)18(30-4)17(10-12)29-3/h5-11H,1-4H3,(H,23,27)(H,24,25,26)
InChIKeyNEXGBSJERNQRSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccccc1Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br
OpenEye OEToolkits 2.0.7CNC(=O)c1ccccc1Oc2c(cnc(n2)Nc3cc(c(c(c3)OC)OC)OC)Br
ACDLabs 12.01c1(c(Br)cnc(n1)Nc2cc(OC)c(OC)c(OC)c2)Oc3ccccc3/C(O)=N/C
FormulaC21 H21 Br N4 O5
Name2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid
ChEMBLCHEMBL4128069
DrugBank
ZINCZINC000253387916
PDB chain6bx6 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bx6 AMP-activated protein kinase selectively inhibited by the type II inhibitor SBI-0206965.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L22 G23 A43 V96 G99 A156
Binding residue
(residue number reindexed from 1)		L10 G11 A31 V84 G87 A144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.48,IC50=0.33uM
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D157
Catalytic site (residue number reindexed from 1) D127 K129 E131 N132 D145
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.31: [hydroxymethylglutaryl-CoA reductase (NADPH)] 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:6bx6, PDBe:6bx6, PDBj:6bx6
PDBsum6bx6
PubMed29695504
UniProtP54646|AAPK2_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-2 (Gene Name=PRKAA2)

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