Structure of PDB 6gn1 Chain B Binding Site BS01

Receptor Information
>6gn1 Chain B (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIK
KVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSEVYLNLVLDYVPETVY
RVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLD
PDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDV
WSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTE
PQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDEL
RDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR
Ligand information
Ligand IDF4N
InChIInChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+
InChIKeyQTHCAAFKVUWAFI-DJKKODMXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(N=Cc1cnc2ccc(Br)cn12)[S](=O)(=O)c3cc(ccc3C)[N+]([O-])=O
CACTVS 3.385CN(/N=C/c1cnc2ccc(Br)cn12)[S](=O)(=O)c3cc(ccc3C)[N+]([O-])=O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1S(=O)(=O)N(C)N=Cc2cnc3n2cc(cc3)Br)[N+](=O)[O-]
OpenEye OEToolkits 2.0.6Cc1ccc(cc1S(=O)(=O)N(C)/N=C/c2cnc3n2cc(cc3)Br)[N+](=O)[O-]
FormulaC16 H14 Br N5 O4 S
Name~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide
ChEMBLCHEMBL393525
DrugBankDB17047
ZINCZINC000028652818
PDB chain6gn1 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6gn1 An Unusual Intramolecular Halogen Bond Guides Conformational Selection.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I62 F67 V70 A83 K85 Y134 V135 Q185 L188 D200
Binding residue
(residue number reindexed from 1)		I27 F32 V35 A48 K50 Y94 V95 Q145 L148 D160
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.00,IC50=10nM
BindingDB: IC50=10nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 K183 N186 D200 S219
Catalytic site (residue number reindexed from 1) D141 K143 N146 D160 S179
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:6gn1, PDBe:6gn1, PDBj:6gn1
PDBsum6gn1
PubMed29873877
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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