Structure of PDB 6bqq Chain A Binding Site BS01

Receptor Information
>6bqq Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQLNQYTLKDEIGKGSYGVVKLAYNENDNTYYAMKVLSKKKLIRGCIQP
RGPIEQVYQEIAILKKLDHPNVVKLVEVLDDPNEDHLYMVFELVNQGPVM
EVPTLKPLSEDQARFYFQDLIKGIEYLHYQKIIHRDIKPSNLLVGEDGHI
KIADFGVSNEFKGSDALLSNTVGTPAFMAPESLSETRKIFSGKALDVWAM
GVTLYCFVFGQCPFMDERIMCLHSKIKSQALEFPDQDIAEDLKDLITRML
DKNPESRIVVPEIKLHPWVTR
Ligand information
Ligand IDR78
InChIInChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
InChIKeyXQVVPGYIWAGRNI-JOCHJYFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C
OpenEye OEToolkits 1.5.0CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C
CACTVS 3.341CC[CH]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O
ACDLabs 10.04O=C5N(c1c(nc(nc1)Nc3ccc(C(=O)NC2CCN(C)CC2)cc3OC)N(C4CCCC4)C5CC)C
CACTVS 3.341CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O
FormulaC28 H39 N7 O3
Name4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
ChEMBLCHEMBL513909
DrugBankDB16107
ZINCZINC000013986815
PDB chain6bqq 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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PDB6bqq Crystal Structure of the Human CAMKK2B in complex with BI2526
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I171 A192 V249 F267 E268 L269 V270 L319
Binding residue
(residue number reindexed from 1)		I13 A34 V73 F91 E92 L93 V94 L143
Annotation score1
Binding affinityBindingDB: Kd=23nM
Enzymatic activity
Catalytic site (original residue number in PDB) D312 K314 N317 D330 T350
Catalytic site (residue number reindexed from 1) D136 K138 N141 D154 T174
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:6bqq, PDBe:6bqq, PDBj:6bqq
PDBsum6bqq
PubMed
UniProtQ96RR4|KKCC2_HUMAN Calcium/calmodulin-dependent protein kinase kinase 2 (Gene Name=CAMKK2)

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