Structure of PDB 5e7r Chain A Binding Site BS01

Receptor Information
>5e7r Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMIDYKEIEVEEVVGRGVVCKAKWRAKDVAIKQILSRVNHPNIVKLYGAC
LNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLHS
MQPKALIHRDLKPPNLLLVAGGTVLKICDFGGSAAWMAPEVFEGSNYSEK
CDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPI
ESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQHSLPPG
EDGRVEPYVDFAEFYRLWSVDHG
Ligand information
Ligand ID5KW
InChIInChI=1S/C23H24Cl2N6O2/c1-30-10-12-31(13-11-30)17-8-6-16(7-9-17)27-23-26-15-18(25)22(29-23)33-20-5-3-2-4-19(20)28-21(32)14-24/h2-9,15H,10-14H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyNQUKOQARFOAHTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)CCl)n3)cc2
ACDLabs 12.01CN1CCN(CC1)c2ccc(cc2)Nc4ncc(Cl)c(Oc3ccccc3NC(CCl)=O)n4
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)CCl)Cl
FormulaC23 H24 Cl2 N6 O2
Name2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide
ChEMBLCHEMBL3883823
DrugBank
ZINCZINC000584904819
PDB chain5e7r 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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PDB5e7r Structure-guided development of covalent TAK1 inhibitors.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		V42 A61 M104 Y106 A107 G110 L163 C174 D175 F176
Binding residue
(residue number reindexed from 1)		V14 A30 M58 Y60 A61 G64 L117 C128 D129 F130
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.60,IC50=25nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 P160 N161 I173 D175
Catalytic site (residue number reindexed from 1) D110 K112 P114 N115 I127 D129
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:5e7r, PDBe:5e7r, PDBj:5e7r
PDBsum5e7r
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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