Structure of PDB 4bbm Chain A Binding Site BS01

Receptor Information
>4bbm Chain A (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TENLYFQSMEKYENLGLVGSYGMVMKCRNKDTGRIVAIKKFLESDDDKMV
KKIAMREIKLLKQLRHENLVNLLEVCKKKKRWYLVFEFVDHTILDDLELF
PNGLDYQVVQKYLFQIINGIGFCHSHNIIHRDIKPENILVSQSGVVKLCD
FGFARTLAAPGEVYDDEVATRWYRAPELLVGDVKYGKAVDVWAIGCLVTE
MFMGEPLFPGDSDIDQLYHIMMCLGNLIPRHQELFNKNPVFAGVRLPEIK
EREPLERRYPKLSEVVIDLAKKCLHIDPDKRPFCAELLHHDFFQMDGFAE
RFSQELQLKVQKDA
Ligand information
Ligand IDTC0
InChIInChI=1S/C25H24N4O2/c30-21-11-12-22(24(31)13-21)17-3-5-18(6-4-17)23-14-25(29-28-23)27-20-7-1-16(2-8-20)15-26-19-9-10-19/h1-8,11-14,19,26,30-31H,9-10,15H2,(H2,27,28,29)
InChIKeyGRGYFHNWICGOLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Oc1ccc(c(O)c1)c5ccc(c2cc(nn2)Nc3ccc(cc3)CNC4CC4)cc5
CACTVS 3.385Oc1ccc(c(O)c1)c2ccc(cc2)c3[nH]nc(Nc4ccc(CNC5CC5)cc4)c3
OpenEye OEToolkits 1.9.2c1cc(ccc1CNC2CC2)Nc3cc([nH]n3)c4ccc(cc4)c5ccc(cc5O)O
FormulaC25 H24 N4 O2
Name4'-[5-[[3-[(CYCLOPROPYLAMINO)METHYL]PHENYL]AMINO]-1H-PYRAZOL-3-YL]-[1,1'-BIPHENYL]-2,4-DIOL
ChEMBLCHEMBL241232
DrugBank
ZINCZINC000006718826
PDB chain4bbm Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4bbm CDKL Family Kinases Have Evolved Distinct Structural Features and Ciliary Function.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V10 Y15 F80 E81 F82 V83 D89 L133 C143
Binding residue
(residue number reindexed from 1)		V18 Y21 F86 E87 F88 V89 D95 L139 C149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D126 K128 E130 N131 D144 V157 T164
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D150 V163 T170
Enzyme Commision number 2.7.11.22: cyclin-dependent 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:4bbm, PDBe:4bbm, PDBj:4bbm
PDBsum4bbm
PubMed29420175
UniProtQ92772|CDKL2_HUMAN Cyclin-dependent kinase-like 2 (Gene Name=CDKL2)

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