Structure of PDB 6hk3 Chain B Binding Site BS01

Receptor Information
>6hk3 Chain B (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 IDG8B
InChIInChI=1S/C23H26N6O4S/c1-28-11-13-29(14-12-28)34(31,32)17-9-7-16(8-10-17)19-15-25-22(24)21(26-19)23(30)27-18-5-3-4-6-20(18)33-2/h3-10,15H,11-14H2,1-2H3,(H2,24,25)(H,27,30)
InChIKeyVUQAIGCULONGGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4ccccc4OC)N
CACTVS 3.385COc1ccccc1NC(=O)c2nc(cnc2N)c3ccc(cc3)[S](=O)(=O)N4CCN(C)CC4
FormulaC23 H26 N6 O4 S
Name3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
ChEMBLCHEMBL2177175
DrugBank
ZINCZINC000043053299
PDB chain6hk3 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hk3 Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		F67 V70 A83 K85 D133 Y134 V135 L188 D200
Binding residue
(residue number reindexed from 1)		F33 V36 A49 K51 D99 Y100 V101 L154 D166
Annotation score1
Binding affinityMOAD: Kd=31.4nM
BindingDB: Ki=12nM
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:6hk3, PDBe:6hk3, PDBj:6hk3
PDBsum6hk3
PubMed31246463
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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