Structure of PDB 5j8i Chain A Binding Site BS01

Receptor Information
>5j8i 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]
SLHMIDYKEIEVEEVVGRFGVVCKAKWRAKDVAIKQIESESERKAFIVEL
RQLSRVNHPNIVKLYGCLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAH
AMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDGSAA
WMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVH
NGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGA
DEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG
Ligand information
Ligand ID6H4
InChIInChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(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,(H,28,32)(H,26,27,29)
InChIKeyWOQNVLPDIGPVKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)C=C)Cl
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)C=C)n3)cc2
ACDLabs 12.01c2c(ccc(N1CCN(C)CC1)c2)Nc4ncc(Cl)c(Oc3ccccc3NC(\C=C)=O)n4
FormulaC24 H25 Cl N6 O2
NameN-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
ChEMBLCHEMBL3884960
DrugBank
ZINCZINC000584904905
PDB chain5j8i Chain A Residue 601 [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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PDB5j8i Structure-guided development of covalent TAK1 inhibitors.
Resolution2.404 Å
Binding residue
(original residue number in PDB)		V42 V50 A61 M104 Y106 A107 L163 C174 D175
Binding residue
(residue number reindexed from 1)		V16 V22 A33 M75 Y77 A78 L134 C145 D146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.29,IC50=5.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 P160 N161 I173 D175
Catalytic site (residue number reindexed from 1) D127 K129 P131 N132 I144 D146
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:5j8i, PDBe:5j8i, PDBj:5j8i
PDBsum5j8i
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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