Structure of PDB 7ovl Chain A Binding Site BS01

Receptor Information
>7ovl Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTGYLTIGGQRYQAEINDLENLGEMGQVWKMRFRKTGHVIAVKQMRRSGN
KEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAEKL
KKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDERGQ
IKLCDFGISAGCAAYMAPERIDPPDYDIRADVWSLGISLVELATGQFPYK
NCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNK
LLEHSFIKRYETLEVDVASWFKDVMAKTE
Ligand information
Ligand ID1XZ
InChIInChI=1S/C27H31N7O3/c1-3-25(35)29-19-13-17(26-21-8-4-5-9-22(21)31-32-26)12-18(14-19)27(36)28-15-20-16-34(33-30-20)23-10-6-7-11-24(23)37-2/h4-5,8-9,12-14,16,23-24H,3,6-7,10-11,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32)/t23-,24-/m1/s1
InChIKeySQKSGNQRUQLTDE-DNQXCXABSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)[C@@H]3CCCC[C@H]3OC)c4c5ccccc5n[nH]4
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)C3CCCCC3OC)c4c5ccccc5n[nH]4
CACTVS 3.385CCC(=O)Nc1cc(cc(c1)c2[nH]nc3ccccc23)C(=O)NCc4cn(nn4)[CH]5CCCC[CH]5OC
CACTVS 3.385CCC(=O)Nc1cc(cc(c1)c2[nH]nc3ccccc23)C(=O)NCc4cn(nn4)[C@@H]5CCCC[C@H]5OC
FormulaC27 H31 N7 O3
Name3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide
ChEMBL
DrugBank
ZINC
PDB chain7ovl Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7ovl Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		M142 K152 E213 L214 M215 G216 C218 L266 E269
Binding residue
(residue number reindexed from 1)		M25 K30 E91 L92 M93 G94 C96 L144 E147
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:7ovl, PDBe:7ovl, PDBj:7ovl
PDBsum7ovl
PubMed35912476
UniProtO14733|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

[Back to BioLiP]