Structure of PDB 6hk4 Chain A Binding Site BS02

Receptor Information
>6hk4 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 IDG8E
InChIInChI=1S/C20H20N6O4S/c21-19-18(20(27)24-15-2-1-7-22-12-15)25-17(13-23-19)14-3-5-16(6-4-14)31(28,29)26-8-10-30-11-9-26/h1-7,12-13H,8-11H2,(H2,21,23)(H,24,27)
InChIKeyXNDBMYMVADOBNP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cnc1)NC(=O)c2c(ncc(n2)c3ccc(cc3)S(=O)(=O)N4CCOCC4)N
CACTVS 3.385Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4
FormulaC20 H20 N6 O4 S
Name3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide
ChEMBLCHEMBL2177165
DrugBank
ZINCZINC000038469830
PDB chain6hk4 Chain A Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hk4 Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I62 F67 A83 K85 D133 Y134 V135 R141 L188 D200
Binding residue
(residue number reindexed from 1)		I28 F33 A49 K51 D99 Y100 V101 R107 L154 D166
Annotation score1
Binding affinityMOAD: Kd=2.81nM
PDBbind-CN: -logKd/Ki=8.55,Kd=2.81nM
BindingDB: Ki=0.67nM
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:6hk4, PDBe:6hk4, PDBj:6hk4
PDBsum6hk4
PubMed31246463
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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