Structure of PDB 6yg2 Chain A Binding Site BS01

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 ID1E8
InChIInChI=1S/C25H24N6O2/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/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
InChIKeyXYFPWWZEPKGCCK-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C
OpenEye OEToolkits 1.7.6C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
ACDLabs 12.01n1c(c2c(nc1)n(nc2c3ccc(cc3)Oc4ccccc4)C5CCCN(C5)C(=O)\C=C)N
OpenEye OEToolkits 1.7.6C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5CCCN(C5)C(=O)C=C
FormulaC25 H24 N6 O2
Name1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one;
Imbruvica;
PCI-32765
ChEMBLCHEMBL1873475
DrugBankDB09053
ZINCZINC000035328014
PDB chain6yg2 Chain A Residue 513 [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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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)		Y121 L122 I133 L136 W151 M153 G200 T201 F202 F209 A211
Binding residue
(residue number reindexed from 1)		Y4 L5 I16 L19 W34 M36 G83 T84 F85 F92 A94
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
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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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