Structure of PDB 2w4o Chain A Binding Site BS01

Receptor Information
>2w4o Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDGSNRDALSDFFEVESELGRGATSIVYRCKQKGTQKPYALKVLKKIGVL
LRLSHPNIIKLKEIFETPTEISLVLELVTGGELFDRIVEKGYYSERDAAD
AVKQILEAVAYLHENGIVHRDLKPENLLYATPAPDAPLKIADFGTPGYCA
PEILRGCAYGPEVDMWSVGIITYILLCGFEPFYDERGDQFMFRRILNCEY
YFISPWWDEVSLNAKDLVRKLIVLDPKKRLTTFQALQHPWVTGKAANFVH
MDTAQKKLQEFNARRKLKAAVKAVVASS
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 chain2w4o Chain A Residue 1338 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2w4o Crystal Structure of Human Camk4 in Complex with 4-Amino(Sulfamoyl-Phenylamino)-Triazole- Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide)
Resolution2.17 Å
Binding residue
(original residue number in PDB)		L52 G53 V60 L120 V121 L171 A184
Binding residue
(residue number reindexed from 1)		L19 G20 V27 L77 V78 L128 A141
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D164 K166 E168 N169 D185 T204
Catalytic site (residue number reindexed from 1) D121 K123 E125 N126 D142 T145
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2w4o, PDBe:2w4o, PDBj:2w4o
PDBsum2w4o
PubMed
UniProtQ16566|KCC4_HUMAN Calcium/calmodulin-dependent protein kinase type IV (Gene Name=CAMK4)

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