Structure of PDB 3zrl Chain A Binding Site BS02

Receptor Information
>3zrl Chain A (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIK
KVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSKKDEVYLNLVLDYVPE
TVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNL
LLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSS
IDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPN
YTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAH
SFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
Ligand information
Ligand IDZRL
InChIInChI=1S/C12H7BrN2OS/c13-9-6-15-12(16)8-5-10(17-11(8)9)7-1-3-14-4-2-7/h1-6H,(H,15,16)
InChIKeyYFBJHINTWOTPAK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385BrC1=CNC(=O)c2cc(sc12)c3ccncc3
OpenEye OEToolkits 2.0.7c1cnccc1c2cc3c(s2)C(=CNC3=O)Br
FormulaC12 H7 Br N2 O S
Name7-BROMO-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE
ChEMBLCHEMBL1738952
DrugBank
ZINCZINC000066157016
PDB chain3zrl Chain A Residue 1390 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zrl Identification of 2-(4-Pyridyl)Thienopyridinones as Gsk-3Beta Inhibitors.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		F67 V70 K85 Y134 V135 L188 D200
Binding residue
(residue number reindexed from 1)		F32 V35 K50 Y97 V98 L151 D163
Annotation score1
Binding affinityMOAD: ic50=0.16uM
PDBbind-CN: -logKd/Ki=6.80,IC50=0.16uM
BindingDB: IC50=158.49nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 K183 N186 D200 S219
Catalytic site (residue number reindexed from 1) D144 K146 N149 D163 S182
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3zrl, PDBe:3zrl, PDBj:3zrl
PDBsum3zrl
PubMed21764580
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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