Structure of PDB 6qft Chain A Binding Site BS01

Receptor Information
>6qft Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTGYLTIGQRYQAEINDLENLGEMGSGTCGQVWKMRFRKTGHVIAVKQMR
RSGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTC
AEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLD
ERGQIKLCDFGISGRCAAYMAPERIDPRADVWSLGISLVELATGQFPYKN
CKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKL
LEHSFIKRYETLEVDVASWFKDVMAK
Ligand information
Ligand IDJ0B
InChIInChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1
InChIKeyCBMKHVATJGHRQV-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)N1CCCC(C1)n2c3c(c(ncn3)N)c(n2)I
CACTVS 3.385CCC(=O)N1CCC[C@H](C1)n2nc(I)c3c(N)ncnc23
CACTVS 3.385CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC[C@H](C1)n2c3c(c(ncn3)N)c(n2)I
FormulaC13 H17 I N6 O
Name1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain6qft 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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PDB6qft 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)		M212 E213 M215 C218
Binding residue
(residue number reindexed from 1)		M94 E95 M97 C100
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.46,IC50=35nM
Enzymatic activity
Catalytic site (original residue number in PDB) D259 K261 N264 D277 C296
Catalytic site (residue number reindexed from 1) D141 K143 N146 D159 C166
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:6qft, PDBe:6qft, PDBj:6qft
PDBsum6qft
PubMed31083997
UniProtO14733|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

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