Structure of PDB 5jh6 Chain A Binding Site BS01

Receptor Information
>5jh6 Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLHMIDYKEIEVEEVVGRGAFVVCKAKWRAKDVAIKQIESESERKAFIVE
LRQLSRVNHPNIVKLYLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHA
MSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGSAA
WMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVH
NGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGA
DEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG
Ligand information
Ligand IDT92
InChIInChI=1S/C24H25ClN6O2/c1-3-22(32)33-21-7-5-4-6-20(21)28-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H2,26,27,28,29)
InChIKeyYEUSGXFRXSLYPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4OC(=O)C=C)n3)cc2
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4OC(=O)C=C)Cl
ACDLabs 12.01CN1CCN(CC1)c2ccc(cc2)Nc4ncc(Cl)c(Nc3ccccc3OC([C@H]=C)=O)n4
FormulaC24 H25 Cl N6 O2
Name2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate
ChEMBLCHEMBL3884569
DrugBank
ZINCZINC000584905699
PDB chain5jh6 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jh6 Structure-guided development of covalent TAK1 inhibitors.
Resolution2.365 Å
Binding residue
(original residue number in PDB)		V42 V50 A61 A107 L163 C174
Binding residue
(residue number reindexed from 1)		V16 V23 A34 A77 L133 C144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.48,IC50=3.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 P160 N161 I173 D175
Catalytic site (residue number reindexed from 1) D126 K128 P130 N131 I143 D145
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004672 protein kinase activity
GO:0004709 MAP kinase kinase kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5jh6, PDBe:5jh6, PDBj:5jh6
PDBsum5jh6
PubMed28011204
UniProtO43318|M3K7_HUMAN Mitogen-activated protein kinase kinase kinase 7 (Gene Name=MAP3K7);
Q15750|TAB1_HUMAN TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Gene Name=TAB1)

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