Structure of PDB 1uv5 Chain A Binding Site BS01

Receptor Information
>1uv5 Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAI
KKVLQGKAFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDY
VPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKP
QNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDY
TSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREM
NPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEA
CAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHA
Ligand information
Ligand IDBRW
InChIInChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+
InChIKeyDDLZLOKCJHBUHD-WAVHTBQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)/C(=N\O)/C(=C/3\c4ccc(cc4NC3=O)Br)/N2
CACTVS 3.341ON=C1C(Nc2ccccc12)=C3C(=O)Nc4cc(Br)ccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=NO)C(=C3c4ccc(cc4NC3=O)Br)N2
CACTVS 3.341O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4cc(Br)ccc34
ACDLabs 10.04Brc1ccc\2c(c1)NC(=O)C/2=C4\C(=N\O)\c3ccccc3N4
FormulaC16 H10 Br N3 O2
Name6-BROMOINDIRUBIN-3'-OXIME;
(3E)-6'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-OXIME
ChEMBLCHEMBL409450
DrugBankDB03444
ZINCZINC000018128386
PDB chain1uv5 Chain A Residue 1383 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1uv5 Gsk-3-Selective Inhibitors Derived from Tyrian Purple Indurubins
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I62 A83 L132 Y134 V135 P136 R141 L188 D200 A382
Binding residue
(residue number reindexed from 1)		I28 A49 L98 Y100 V101 P102 R107 L154 D166 A348
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=0.005uM
BindingDB: IC50=1500nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1uv5, PDBe:1uv5, PDBj:1uv5
PDBsum1uv5
PubMed14700633
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

[Back to BioLiP]