Structure of PDB 5jk3 Chain A Binding Site BS01

Receptor Information
>5jk3 Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLHMIIEVEEVVGRVCKAIKQISESERKAFIVELRQLSRVNHPNIVKLYN
PVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLHSMQ
PKALIHRDLKPPNLLLVAGGTVLKICDGSAAWMAPEVFEGSNYSEKCDVF
SWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPIESLM
TRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQHSLPPGEDGR
VEPYVDFAEFYRLWSVDHG
Ligand information
Ligand ID6L4
InChIInChI=1S/C17H15ClN6O2/c1-3-15(25)22-13-6-4-5-7-14(13)26-16-12(18)9-19-17(23-16)21-11-8-20-24(2)10-11/h3-10H,1H2,2H3,(H,22,25)(H,19,21,23)
InChIKeyQXQGHCJUTRTRLJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
OpenEye OEToolkits 2.0.5Cn1cc(cn1)Nc2ncc(c(n2)Oc3ccccc3NC(=O)C=C)Cl
FormulaC17 H15 Cl N6 O2
Name~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;
N-(2-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide
ChEMBLCHEMBL3884143
DrugBank
ZINCZINC000584904829
PDB chain5jk3 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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PDB5jk3 Structure-guided development of covalent TAK1 inhibitors.
Resolution2.371 Å
Binding residue
(original residue number in PDB)		A107 L163 C174
Binding residue
(residue number reindexed from 1)		A59 L115 C126
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.14,IC50=7.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 P160 N161 I173 D175
Catalytic site (residue number reindexed from 1) D108 K110 P112 N113 I125 D127
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5jk3, PDBe:5jk3, PDBj:5jk3
PDBsum5jk3
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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