Structure of PDB 7ovi Chain A Binding Site BS01

Receptor Information
>7ovi Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTGYLTIGGQRYQAEINDLENLGEMGSGGQVWKMRFRKTGHVIAVKQMRR
SGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCA
EKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDE
RGQIKLCDFGIRADVWSLGISLVELATGQFPYKNCKTDFEVLTKVLQEEP
PLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKLLEHSFIKRYETLEVDV
ASWFKDVMAKTE
Ligand information
Ligand ID2GI
InChIInChI=1S/C23H27N9O/c1-2-19(33)30-11-6-9-17(13-30)32-23-20(22(24)25-15-26-23)21(28-32)18-14-31(29-27-18)12-10-16-7-4-3-5-8-16/h3-5,7-8,14-15,17H,2,6,9-13H2,1H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyDQBPZDXMZGPVRU-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)CCc5ccccc5)c(ncn3)N
CACTVS 3.385CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn(nn4)CCc5ccccc5)c(ncn3)N
CACTVS 3.385CCC(=O)N1CCC[CH](C1)n2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25
FormulaC23 H27 N9 O
Name1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain7ovi Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ovi Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		M142 G143 K165 L183 M212 M215 C218 L266
Binding residue
(residue number reindexed from 1)		M25 G26 K46 L64 M93 M96 C99 L147
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.12.2: mitogen-activated protein kinase 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:7ovi, PDBe:7ovi, PDBj:7ovi
PDBsum7ovi
PubMed35912476
UniProtO14733|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

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