Structure of PDB 6qhr Chain A Binding Site BS01

Receptor Information
>6qhr Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQTGYLTIGGQRYQAEINDLENLGEMGSGTCGQVWKMRFRKTGHVIAVKQ
MRRSGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMG
TCAEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNIL
LDERGQIKLCDFGISGRLAGCAAYMAPERIDPPYDIRADVWSLGISLVEL
ATGQFPYKNCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDH
RKRPKYNKLLEHSFIKRYETLEVDVASWFKDVMAKT
Ligand information
Ligand IDJ3N
InChIInChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1
InChIKeyBSJLZNJGXVKCML-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cc5cc[nH]c5nc4)c(ncn3)N
CACTVS 3.385CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
CACTVS 3.385CCC(=O)N1CCC[C@H](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cc5cc[nH]c5nc4)c(ncn3)N
FormulaC20 H22 N8 O
Name1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain6qhr 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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PDB6qhr 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).
Resolution2.52 Å
Binding residue
(original residue number in PDB)		S144 K165 M212 E213 M215 C218 K221
Binding residue
(residue number reindexed from 1)		S28 K49 M96 E97 M99 C102 K105
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.72,IC50=19nM
Enzymatic activity
Catalytic site (original residue number in PDB) D259 K261 N264 D277 C296
Catalytic site (residue number reindexed from 1) D143 K145 N148 D161 C171
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6qhr, PDBe:6qhr, PDBj:6qhr
PDBsum6qhr
PubMed31083997
UniProtO14733|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

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