Structure of PDB 6yz4 Chain A Binding Site BS01

Receptor Information
>6yz4 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]
KQTGYLTIGGQRYQAEINDLENLGEMGGQVWKMRFRKTGHVIAVKQMRRS
GNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAE
KLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDER
GQIKLCDFGISGRLGCAAYMAPERIDPPDPTKPDYDIRADVWSLGISLVE
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 chain6yz4 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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PDB6yz4 Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y121 L122 I133 W151 M153 G200 T201 F202 F209
Binding residue
(residue number reindexed from 1)		Y5 L6 I17 W31 M33 G80 T81 F82 F89
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D259 K261 N264 D277 C296
Catalytic site (residue number reindexed from 1) D139 K141 N144 D157 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:6yz4, PDBe:6yz4, PDBj:6yz4
PDBsum6yz4
PubMed32783966
UniProtO14733|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

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