Structure of PDB 6ble Chain A Binding Site BS01

Receptor Information
>6ble Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQLNQYTLKDEIGKGSYGVVKLAYNENDNTYYAMKVLSKKKLIRQIEQV
YQEIAILKKLDHPNVVKLVEVLDDPNEDHLYMVFELVNQGPVMEVPTLKP
LSEDQARFYFQDLIKGIEYLHYQKIIHRDIKPSNLLVGEDGHIKIADFGV
SNEFKGSDALLSNTVGTPAFMAPESLSETRKIFSGKALDVWAMGVTLYCF
VFGQCPFMDERIMCLHSKIKSQALEFPDQPDIAEDLKDLITRMLDKNPES
RIVVPEIKLHPWVTR
Ligand information
Ligand ID34U
InChIInChI=1S/C24H27N5O2/c1-30-13-14-31-19-6-7-21-20(15-19)26-16-29(21)23-8-5-17-3-2-4-22(24(17)27-23)28-11-9-18(25)10-12-28/h2-8,15-16,18H,9-14,25H2,1H3
InChIKeyDEEOXSOLTLIWMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(C)CCOc1cc2ncn(c2cc1)c4nc3c(cccc3cc4)N5CCC(N)CC5
CACTVS 3.385COCCOc1ccc2n(cnc2c1)c3ccc4cccc(N5CCC(N)CC5)c4n3
OpenEye OEToolkits 1.7.6COCCOc1ccc2c(c1)ncn2c3ccc4cccc(c4n3)N5CCC(CC5)N
FormulaC24 H27 N5 O2
Name1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine
ChEMBLCHEMBL4303508
DrugBank
ZINCZINC000006717217
PDB chain6ble 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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PDB6ble Crystal Structure of the Human CAMKK2B in complex with CP673451
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I171 V179 A192 F267 L269 V270 N271 G273 S316 L319 D330
Binding residue
(residue number reindexed from 1)		I13 V21 A34 F84 L86 V87 N88 G90 S133 L136 D147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D312 K314 N317 D330 T350
Catalytic site (residue number reindexed from 1) D129 K131 N134 D147 T167
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:6ble, PDBe:6ble, PDBj:6ble
PDBsum6ble
PubMed
UniProtQ96RR4|KKCC2_HUMAN Calcium/calmodulin-dependent protein kinase kinase 2 (Gene Name=CAMKK2)

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