Structure of PDB 7ovk Chain A Binding Site BS01

Receptor Information
>7ovk Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTGYLTIGGQRYQAEINDLENLGEMGGQVWKMRFRKTGHVIAVKQMRRSG
NKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAEK
LKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDERG
QIKLCDFADVWSLGISLVELATGQFPYKNCKTDFEVLTKVLQEEPPLLPG
HMGFSGDFQSFVKDCLTKDHRKRPKYNKLLEHSFIKRYETLEVDVASWFK
DVMAKT
Ligand information
Ligand ID2I5
InChIInChI=1S/C21H22BrN9O2/c1-2-17(33)29-7-3-4-13(9-29)31-21-18(20(23)24-11-25-21)19(27-31)14-10-30(28-26-14)15-8-12(22)5-6-16(15)32/h5-6,8,10-11,13,32H,2-4,7,9H2,1H3,(H2,23,24,25)/t13-/m1/s1
InChIKeyZXTJFMIWRHTIKC-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)c5cc(ccc5O)Br)c(ncn3)N
CACTVS 3.385CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(nn3)c4cc(Br)ccc4O)c5c(N)ncnc25
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn(nn4)c5cc(ccc5O)Br)c(ncn3)N
CACTVS 3.385CCC(=O)N1CCC[CH](C1)n2nc(c3cn(nn3)c4cc(Br)ccc4O)c5c(N)ncnc25
FormulaC21 H22 Br N9 O2
Name1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain7ovk Chain A Residue 502 [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]
PDB7ovk Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		M142 G143 L183 M212 M215 C218 S263 D277
Binding residue
(residue number reindexed from 1)		M25 G26 L62 M91 M94 C97 S142 D156
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:7ovk, PDBe:7ovk, PDBj:7ovk
PDBsum7ovk
PubMed35912476
UniProtO14733|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

[Back to BioLiP]