Structure of PDB 6yg2 Chain A Binding Site BS02

Receptor Information
>6yg2 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]
QTGYLTIGGQRYQAEINDLENLGEMGSGTCGQVWKMRFRKTGHVIAVKQM
RRSGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGT
CAEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILL
DERGQIKLCDFGISGCAAYMAPERIDPPDPTKPDYDIRADVWSLGISLVE
LATGQFPYKNCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKD
HRKRPKYNKLLEHSFIKRYETLEVDVASWFKDVMAKTESP
Ligand information
Ligand ID8E8
InChIInChI=1S/C25H26N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h3-5,8-13,16,18H,2,6-7,14-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
InChIKeyROGRQCNRPWIQJN-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
OpenEye OEToolkits 2.0.6CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
CACTVS 3.385CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
FormulaC25 H26 N6 O2
Name1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;
Ibrutinib (bound form)
ChEMBLCHEMBL3747532
DrugBank
ZINC
PDB chain6yg2 Chain A Residue 514 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yg2 Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M142 G145 K165 I179 L183 M212 E213 L214 M215 C218 K221
Binding residue
(residue number reindexed from 1)		M25 G28 K48 I62 L66 M95 E96 L97 M98 C101 K104
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D259 K261 N264 D277 C296
Catalytic site (residue number reindexed from 1) D142 K144 N147 D160 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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6yg2, PDBe:6yg2, PDBj:6yg2
PDBsum6yg2
PubMed32783966
UniProtO14733|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

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