Structure of PDB 6qho Chain A Binding Site BS01

Receptor Information
>6qho Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTGYLTIGGQRYQAEINDLENLGEMGSGTCGQVWKMRFRKTGHVIAVKQM
RRSGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGT
CAEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILL
DERGQIKLCDFGISGRYMAPERIDPRADVWSLGISLVELATGQFPYKNCK
TDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKLLE
HSFIKRYETLEVDVASWFKDVMAKT
Ligand information
Ligand IDJ3H
InChIInChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1
InChIKeyVODQVZMDWITJDU-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)N1CCCC(C1)n2c3c(cn2)c(ncn3)N
CACTVS 3.385CCC(=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23
CACTVS 3.385CCC(=O)N1CCC[C@H](C1)n2ncc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC[C@H](C1)n2c3c(cn2)c(ncn3)N
FormulaC13 H18 N6 O
Name1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain6qho 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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PDB6qho Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7).
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M215 C218 K221 S263 L266
Binding residue
(residue number reindexed from 1)		M98 C101 K104 S146 L149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.20,IC50=631nM
Enzymatic activity
Catalytic site (original residue number in PDB) D259 K261 N264 D277
Catalytic site (residue number reindexed from 1) D142 K144 N147 D160
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
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Biological Process
External links
PDB RCSB:6qho, PDBe:6qho, PDBj:6qho
PDBsum6qho
PubMed31083997
UniProtO14733|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

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