Structure of PDB 3zrm Chain A Binding Site BS02

Receptor Information
>3zrm Chain A (length=346) 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
SFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR
Ligand information
Ligand IDZRM
InChIInChI=1S/C18H12N2O2S/c21-13-3-1-11(2-4-13)15-10-20-18(22)14-9-16(23-17(14)15)12-5-7-19-8-6-12/h1-10,21H,(H,20,22)
InChIKeyCCZJKJIDVXAPAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c1cc(sc1C(=CN2)c3ccc(O)cc3)c4ccncc4
CACTVS 3.385Oc1ccc(cc1)C2=CNC(=O)c3cc(sc23)c4ccncc4
OpenEye OEToolkits 1.9.2c1cc(ccc1C2=CNC(=O)c3c2sc(c3)c4ccncc4)O
FormulaC18 H12 N2 O2 S
Name7-(4-HYDROXYPHENYL)-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE
ChEMBLCHEMBL1738953
DrugBank
ZINCZINC000066157017
PDB chain3zrm Chain A Residue 1388 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zrm Identification of 2-(4-Pyridyl)Thienopyridinones as Gsk-3Beta Inhibitors.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		G63 F67 V70 A83 K85 Y134 V135 L188 D200
Binding residue
(residue number reindexed from 1)		G28 F32 V35 A48 K50 Y97 V98 L151 D163
Annotation score1
Binding affinityMOAD: ic50=0.13uM
PDBbind-CN: -logKd/Ki=6.89,IC50=0.13uM
BindingDB: IC50=125.89nM
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:3zrm, PDBe:3zrm, PDBj:3zrm
PDBsum3zrm
PubMed21764580
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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