Structure of PDB 4b7t Chain A Binding Site BS02

Receptor Information
>4b7t Chain A (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAI
KKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDY
VPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKP
QNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDY
TSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREM
NPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEA
CAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
Ligand information
Ligand IDCWT
InChIInChI=1S/C15H17N3O3/c1-9(2)16-15-17-11(14(19)18(15)3)6-10-4-5-12-13(7-10)21-8-20-12/h4-7,9H,8H2,1-3H3,(H,16,17)/b11-6-
InChIKeyILLXEUXWCCUOCH-WDZFZDKYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C
OpenEye OEToolkits 1.9.2CC(C)NC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C
CACTVS 3.385CC(C)NC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C
OpenEye OEToolkits 1.9.2CC(C)NC1=N/C(=C\c2ccc3c(c2)OCO3)/C(=O)N1C
ACDLabs 12.01O=C1N(C(=N/C1=C\c2ccc3OCOc3c2)NC(C)C)C
FormulaC15 H17 N3 O3
Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one;
Leucettine L4
ChEMBLCHEMBL1802844
DrugBank
ZINCZINC000072108873
PDB chain4b7t Chain A Residue 1385 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b7t Selectivity, Cocrystal Structures, and Neuroprotective Properties of Leucettines, a Family of Protein Kinase Inhibitors Derived from the Marine Sponge Alkaloid Leucettamine B.
Resolution2.772 Å
Binding residue
(original residue number in PDB)		I62 A83 K85 Y134 V135 L188 D200
Binding residue
(residue number reindexed from 1)		I28 A49 K51 Y100 V101 L154 D166
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D181 K183 N186 D200 S219
Catalytic site (residue number reindexed from 1) D147 K149 N152 D166 S185
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:4b7t, PDBe:4b7t, PDBj:4b7t
PDBsum4b7t
PubMed22998443
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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