Structure of PDB 3zdi Chain A Binding Site BS02

Receptor Information
>3zdi Chain A (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIK
KVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYV
PETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQ
NLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYT
SSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMN
PNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEAC
AHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
Ligand information
Ligand IDUGJ
InChIInChI=1S/C15H8ClN5S/c16-9-4-2-1-3-7(9)11-8(5-17)14(20)21-15-12(11)13(19)10(6-18)22-15/h1-4H,19H2,(H2,20,21)
InChIKeyZYCDWPCMXHYGRS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3ccccc3c1c(C#N)c(nc2sc(C#N)c(c12)N)N
OpenEye OEToolkits 1.9.2c1ccc(c(c1)c2c(c(nc3c2c(c(s3)C#N)N)N)C#N)Cl
CACTVS 3.385Nc1nc2sc(C#N)c(N)c2c(c3ccccc3Cl)c1C#N
FormulaC15 H8 Cl N5 S
Name3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile
ChEMBLCHEMBL2313832
DrugBank
ZINCZINC000095595974
PDB chain3zdi Chain A Residue 1386 [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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PDB3zdi 3,6-Diamino-4-(2-Halophenyl)-2-Benzoylthieno(2,3-B) Pyridine-5-Carbonitriles are Selective Inhibitors of Plasmodium Falciparum Glycogen Synthase Kinase-3 (Pfgsk-3)
Resolution2.645 Å
Binding residue
(original residue number in PDB)		I62 G63 V70 K85 L132 Q185 N186 L188 C199 D200
Binding residue
(residue number reindexed from 1)		I27 G28 V35 K50 L97 Q150 N151 L153 C164 D165
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D181 K183 N186 D200 S219
Catalytic site (residue number reindexed from 1) D146 K148 N151 D165 S184
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.26: [tau 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:3zdi, PDBe:3zdi, PDBj:3zdi
PDBsum3zdi
PubMed23214499
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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