Structure of PDB 6hk7 Chain A Binding Site BS01

Receptor Information
>6hk7 Chain A (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIK
KVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYV
PETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQ
NLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYT
SSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMN
PNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEAC
AHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHA
Ligand information
Ligand IDG8N
InChIInChI=1S/C19H26N6O4S/c1-24-8-10-25(11-9-24)30(27,28)15-5-3-14(4-6-15)16-13-22-18(20)17(23-16)19(26)21-7-12-29-2/h3-6,13H,7-12H2,1-2H3,(H2,20,22)(H,21,26)
InChIKeyUGPIRDVEWKQIDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)NCCOC)N
CACTVS 3.385COCCNC(=O)c1nc(cnc1N)c2ccc(cc2)[S](=O)(=O)N3CCN(C)CC3
FormulaC19 H26 N6 O4 S
Name3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
ChEMBLCHEMBL2177179
DrugBank
ZINCZINC000038659926
PDB chain6hk7 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hk7 Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		I62 F67 V70 A83 K85 V135 P136 T138 R141 L188 D200
Binding residue
(residue number reindexed from 1)		I27 F32 V35 A48 K50 V100 P101 T103 R106 L153 D165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.34,Kd=45.9nM
BindingDB: Ki=90nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 K183 N186 D200 S219
Catalytic site (residue number reindexed from 1) D146 K148 N151 D165 S184
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:6hk7, PDBe:6hk7, PDBj:6hk7
PDBsum6hk7
PubMed31246463
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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