Structure of PDB 4aaa Chain A Binding Site BS01

Receptor Information
>4aaa Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQSMEKYENLGLVGEGSYGMVMKCRNKDTGRIVAIKKFLESDDDKMVK
KIAMREIKLLKQLRHENLVNLLEVCKKKKRWYLVFEFVDHTILDDLELFP
NGLDYQVVQKYLFQIINGIGFCHSHNIIHRDIKPENILVSQSGVVKLCDF
GFAEVATRWYRAPELLVGDVKYGKAVDVWAIGCLVTEMFMGEPLFPGDSD
IDQLYHIMMCLGNLIPRHQELFNKNPVFAGVRLPEIKEREPLERRYPKLS
EVVIDLAKKCLHIDPDKRPFCAELLHHDFFQMDGFAERFSQELQL
Ligand information
Ligand IDDKI
InChIInChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
InChIKeyARIOBGGRZJITQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc3c(F)cccc3F
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
ACDLabs 10.04S=C(n1nc(nc1N)Nc2ccc(cc2)S(=O)(=O)N)Nc3c(F)cccc3F
FormulaC15 H13 F2 N7 O2 S2
Name5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE;
CDK 1/2 INHIBITOR
ChEMBLCHEMBL261720
DrugBankDB07664
ZINCZINC000012355112
PDB chain4aaa 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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PDB4aaa CDKL Family Kinases Have Evolved Distinct Structural Features and Ciliary Function.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		V10 Y15 V18 A31 F82 V83 D84 T86 D89 L133 C143 D144
Binding residue
(residue number reindexed from 1)		V15 Y20 V23 A36 F87 V88 D89 T91 D94 L138 C148 D149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D126 K128 E130 N131 D144 T164
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 T157
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:4aaa, PDBe:4aaa, PDBj:4aaa
PDBsum4aaa
PubMed29420175
UniProtQ92772|CDKL2_HUMAN Cyclin-dependent kinase-like 2 (Gene Name=CDKL2)

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