Structure of PDB 5k5n Chain A Binding Site BS01

Receptor Information
>5k5n Chain A (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVTTVVATPGDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVL
QNRELQIMRKLDHCNIVRLRYFFYSSDEVYLNLVLDYVPETVYRVARHYS
RAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLK
LCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVL
AELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTFPQIKAHP
WTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKL
PNGRDTPALFNFTTQELSSNPPLATILIPPHA
Ligand information
Ligand ID6QH
InChIInChI=1S/C16H16ClN5O3/c1-24-13-4-3-11(7-12(13)17)15-14(20-10-25-15)16(23)19-5-2-6-22-9-18-8-21-22/h3-4,7-10H,2,5-6H2,1H3,(H,19,23)
InChIKeyRQFYFNAGNBUGFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1Cl)c2ocnc2C(=O)NCCCn3cncn3
OpenEye OEToolkits 2.0.5COc1ccc(cc1Cl)c2c(nco2)C(=O)NCCCn3cncn3
FormulaC16 H16 Cl N5 O3
Name5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide
ChEMBLCHEMBL5173945
DrugBank
ZINCZINC000203389509
PDB chain5k5n Chain A Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5k5n Discovery of a Highly Selective Glycogen Synthase Kinase-3 Inhibitor (PF-04802367) That Modulates Tau Phosphorylation in the Brain: Translation for PET Neuroimaging.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I62 A83 K85 L132 Y134 V135 P136 R141 L188 D200
Binding residue
(residue number reindexed from 1)		I24 A45 K47 L85 Y87 V88 P89 R94 L141 D153
Annotation score1
Binding affinityMOAD: ic50=9nM
PDBbind-CN: -logKd/Ki=8.05,IC50=9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 K183 N186 D200 S219
Catalytic site (residue number reindexed from 1) D134 K136 N139 D153 S172
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:5k5n, PDBe:5k5n, PDBj:5k5n
PDBsum5k5n
PubMed27355874
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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