Structure of PDB 7ovn Chain A Binding Site BS01

Receptor Information
>7ovn Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTGYLTIGGQRYQAEINDLENLGEMGSGTQVWKMRFRKTGHVIAVKQMRR
SGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCA
EKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDE
RGQIKLCDFGISGRAGCAAYMAPERIDPPDDIRADVWSLGISLVELATGQ
FPYKNCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRP
KYNKLLEHSFIKRYETLEVDVASWFKDVMAKTE
Ligand information
Ligand ID2I8
InChIInChI=1S/C27H25N7O2/c1-3-25(35)29-20-13-18(26-22-9-5-6-10-23(22)31-32-26)12-19(14-20)27(36)28-15-21-16-34(33-30-21)24-11-7-4-8-17(24)2/h4-14,16H,3,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32)
InChIKeyQQDZTTUGTUHXSR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)c5ccccc5C
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)c3ccccc3C)c4c5ccccc5[nH]n4
FormulaC27 H25 N7 O2
Name3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide
ChEMBL
DrugBank
ZINC
PDB chain7ovn 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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PDB7ovn Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		K152 E213 L214 M215 G216 C218 L266
Binding residue
(residue number reindexed from 1)		K33 E94 L95 M96 G97 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:7ovn, PDBe:7ovn, PDBj:7ovn
PDBsum7ovn
PubMed35912476
UniProtO14733|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

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