Structure of PDB 6ib0 Chain A Binding Site BS01

Receptor Information
>6ib0 Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQTGYLTIGGQRYQAEINDLENLGEMGSGTCGQVWKMRFRKTGHVIAVKQ
MRRSGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMG
TCAEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNIL
LDERGQIKLCDFGISGRAGCAAYMAPERIDPPDPTKPDYDIRADVWSLGI
SLVELATGQFPYKNCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDC
LTKDHRKRPKYNKLLEHSFIKRYETLEVDVASWFKDVMAK
Ligand information
Ligand IDH8Z
InChIInChI=1S/C15H16N6O/c1-3-11-13-14(16)17-9-18-15(13)21(19-11)10-6-5-7-20(8-10)12(22)4-2/h1,4,9-10H,2,5-8H2,(H2,16,17,18)/t10-/m1/s1
InChIKeyXXFDMGXYEIKFNZ-SNVBAGLBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(nc(C#C)c12)[C@@H]3CCCN(C3)C(=O)C=C
OpenEye OEToolkits 2.0.6C=CC(=O)N1CCCC(C1)n2c3c(c(n2)C#C)c(ncn3)N
CACTVS 3.385Nc1ncnc2n(nc(C#C)c12)[CH]3CCCN(C3)C(=O)C=C
OpenEye OEToolkits 2.0.6C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)C#C)c(ncn3)N
FormulaC15 H16 N6 O
Name1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
ChEMBLCHEMBL4071151
DrugBank
ZINC
PDB chain6ib0 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

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PDB6ib0 Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		M142 M215 C218 K221 L266
Binding residue
(residue number reindexed from 1)		M26 M99 C102 K105 L150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.40,IC50=40nM
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 C170
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:6ib0, PDBe:6ib0, PDBj:6ib0
PDBsum6ib0
PubMed30768270
UniProtO14733|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

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