Structure of PDB 6cd6 Chain D Binding Site BS01

Receptor Information
>6cd6 Chain D (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLNQYKLQSEIGKGAYGVVRLAYNESEDRHYAMKVLSKKKLLKQLLPLE
RVYQEIAILKKLDHVNVVKLIEVLDDPAEDNLYLVFDLLRKGPVMEVPCD
KPFSEEQARLYLRDVILGLEYLHCQKIVHRDIKPSNLLLGDDGHVKIADF
GVSNQFEGNDAQLSSTAGTPAFMAPEAISDSGQSFSGKALDVWATGVTLY
CFVYGKCPFIDDFILALHRKIKNEPVVFPEEPEISEELKDLILKMLDKNP
ETRIGVPDIKLHPWVTK
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 D 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)		I12 G15 V20 A33 K35 F86 L88 L89 G92 P93 L138 D149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D275 K277 N280 D293 T313
Catalytic site (residue number reindexed from 1) D131 K133 N136 D149 T169
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

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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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