Structure of PDB 6cmj Chain A Binding Site BS01

Receptor Information
>6cmj Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLDQYTLKDEIGKGSYGVVKLAYNENDNTYYAMKVLSKKKLIRQAGGCIQ
PRGPIEQVYQEIAILKKLDHPNVVKLVEVLDDPNEDHLYMVFELVNQGPV
MEVPTLKPLSEDQARFYFQDLIKGIEYLHYQKIIHRDIKPSNLLVGEDGH
IKIADFGVSNEFKGSDALLSNTVGTPAFMAPESLSETRKIFSGKALDVWA
MGVTLYCFVFGQCPFMDERIMCLHSKIKSQALEFPDQPDIAEDLKDLITR
MLDKNPESRIVVPEIKLHPWVTRHGAEPLPSEDENCTL
Ligand information
Ligand IDF6J
InChIInChI=1S/C24H22N2O2/c1-15(2)10-18-11-17(8-9-20(18)24(27)28)22-14-26-23-21(22)12-19(13-25-23)16-6-4-3-5-7-16/h3-9,11-15H,10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyPGBYHFSGSTUFFN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Cc1cc(ccc1C(O)=O)c2c[nH]c3ncc(cc23)c4ccccc4
OpenEye OEToolkits 2.0.6CC(C)Cc1cc(ccc1C(=O)O)c2c[nH]c3c2cc(cn3)c4ccccc4
ACDLabs 12.01CC(Cc1c(ccc(c1)c2cnc3ncc(cc23)c4ccccc4)C(O)=O)C
FormulaC24 H22 N2 O2
Name2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
ChEMBLCHEMBL564555
DrugBank
ZINCZINC000043122465
PDB chain6cmj 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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PDB6cmj An orally available, brain-penetrant CAMKK2 inhibitor reduces food intake in rodent model.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I171 G174 V179 A192 K194 F267 L269 V270 G273 P274 L319 D330
Binding residue
(residue number reindexed from 1)		I11 G14 V19 A32 K34 F92 L94 V95 G98 P99 L144 D155
Annotation score1
Binding affinityMOAD: ic50=5nM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=25nM
Enzymatic activity
Catalytic site (original residue number in PDB) D312 K314 S316 N317 D330 T350
Catalytic site (residue number reindexed from 1) D137 K139 S141 N142 D155 T175
Enzyme Commision number 2.7.11.17: calcium/calmodulin-dependent 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:6cmj, PDBe:6cmj, PDBj:6cmj
PDBsum6cmj
PubMed29653895
UniProtQ96RR4|KKCC2_HUMAN Calcium/calmodulin-dependent protein kinase kinase 2 (Gene Name=CAMKK2)

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