Structure of PDB 6yky Chain B Binding Site BS01

Receptor Information
>6yky Chain B (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGSRYMDLKPLGCGGNGLVFSAVDNDCDKRVAIKKIVLTDPQSVKHALRE
IKIIRRLDHDNIVKVFEILGPSGSQLTTELNSVYIVQEYMETDLANVLEQ
GPLLEEHARLFMYQLLRGLKYIHSANVLHRDLKPANLFINTEDLVLKIGD
FGLARIMDPHLSEGLVTKWYRSPRLLLSPNNYTKAIDMWAAGCIFAEMLT
GKTLFAGAHELEQMQLILESIPVVHEEDRQELLSVIPVMTEPHKPLTQLL
PGISREAVDFLEQILTFSPMDRLTAEEALSHPYMSIYSF
Ligand information
Ligand IDOWQ
InChIInChI=1S/C20H20N8O/c1-29-17-4-2-16(3-5-17)28-19-18(25-26-28)12-22-20(24-19)23-14-8-11-27(13-14)15-6-9-21-10-7-15/h2-7,9-10,12,14H,8,11,13H2,1H3,(H,22,23,24)/t14-/m1/s1
InChIKeyGDSSVNNRCKMPPZ-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)n2c3c(cnc(n3)N[C@@H]4CCN(C4)c5ccncc5)nn2
CACTVS 3.385COc1ccc(cc1)n2nnc3cnc(N[CH]4CCN(C4)c5ccncc5)nc23
CACTVS 3.385COc1ccc(cc1)n2nnc3cnc(N[C@@H]4CCN(C4)c5ccncc5)nc23
OpenEye OEToolkits 2.0.7COc1ccc(cc1)n2c3c(cnc(n3)NC4CCN(C4)c5ccncc5)nn2
FormulaC20 H20 N8 O
Name3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
ChEMBLCHEMBL4755149
DrugBank
ZINC
PDB chain6yky Chain B Residue 401 [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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PDB6yky Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		L26 G27 C28 V34 A47 Y110 M111 T113 N117 F159
Binding residue
(residue number reindexed from 1)		L11 G12 C13 V19 A32 Y89 M90 T92 N96 F138
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D152 K154 N157 D171 T194
Catalytic site (residue number reindexed from 1) D131 K133 N136 D150 T167
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP 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:6yky, PDBe:6yky, PDBj:6yky
PDBsum6yky
PubMed32927028
UniProtQ16659|MK06_HUMAN Mitogen-activated protein kinase 6 (Gene Name=MAPK6)

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