Structure of PDB 6cd6 Chain C Binding Site BS01

Receptor Information
>6cd6 Chain C (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNQYKLQSEIGKGAYGVVRLAYNESEDRHYAMKVLSKKKLLKQLLPLER
VYQEIAILKKLDHVNVVKLIEVLDDPAEDNLYLVFDLLRKGPVMEVPCDK
PFSEEQARLYLRDVILGLEYLHCQKIVHRDIKPSNLLLGDDGHVKIADFG
VSNQFEGNDAQLSSTAGTPAFMAPEAISSGQSFSGKALDVWATGVTLYCF
VYGKCPFIDDFILALHRKIKNEPVVFPEEPEISEELKDLILKMLDKNPET
RIGVPDIKLHPWVTK
Ligand information
Ligand IDDXV
InChIInChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29)
InChIKeyWVSBGSNVCDAMCF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(cc1C2CCCC2)c3c[nH]c4ncc(cc34)c5ccccc5
ACDLabs 12.01C5CC(c4c(C(O)=O)ccc(c3c2cc(c1ccccc1)cnc2nc3)c4)CC5
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(c(c4)C5CCCC5)C(=O)O
FormulaC25 H22 N2 O2
Name2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
ChEMBLCHEMBL558642
DrugBank
ZINCZINC000043015507
PDB chain6cd6 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cd6 Crystal Structure of the Human CAMKK1A in complex with GSK650394
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I134 G137 V142 A155 K157 F230 L232 L233 G236 P237 L282 D293
Binding residue
(residue number reindexed from 1)		I11 G14 V19 A32 K34 F85 L87 L88 G91 P92 L137 D148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D275 K277 N280 D293 T313
Catalytic site (residue number reindexed from 1) D130 K132 N135 D148 T168
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
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Biological Process
External links
PDB RCSB:6cd6, PDBe:6cd6, PDBj:6cd6
PDBsum6cd6
PubMed
UniProtQ8N5S9|KKCC1_HUMAN Calcium/calmodulin-dependent protein kinase kinase 1 (Gene Name=CAMKK1)

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