Structure of PDB 5j7s Chain A Binding Site BS01

Receptor Information
>5j7s Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLHMIDYKEIEVEEVVGRGGVVCKAKWRAKDVAIKKAFIVELRQLSRVNH
PNIVKLYLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQ
GVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGSAAWMAPEVFEG
SNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIK
NLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQ
HSLPPGEDGRVEPYVDFAEFYRLWSVDHG
Ligand information
Ligand ID6H3
InChIInChI=1S/C24H28ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h4-11,16H,3,12-15H2,1-2H3,(H,28,33)(H2,26,27,29,30)
InChIKeyIIMJCIGRKJCCHT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3(cnc(Nc1ccc(cc1)N2CCN(C)CC2)nc3Nc4ccccc4NC(=O)CC)Cl
OpenEye OEToolkits 2.0.4CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)Cl
CACTVS 3.385CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2Cl
FormulaC24 H28 Cl N7 O
NameN-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide
ChEMBLCHEMBL3884293
DrugBank
ZINCZINC000584904719
PDB chain5j7s 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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PDB5j7s Structure-guided development of covalent TAK1 inhibitors.
Resolution2.368 Å
Binding residue
(original residue number in PDB)		V42 V50 M104 Y106 A107 L163 C174 F176
Binding residue
(residue number reindexed from 1)		V16 V22 M65 Y67 A68 L124 C135 F137
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.30,IC50=50nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 P160 N161 I173 D175
Catalytic site (residue number reindexed from 1) D117 K119 P121 N122 I134 D136
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:5j7s, PDBe:5j7s, PDBj:5j7s
PDBsum5j7s
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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