Structure of PDB 5j9l Chain A Binding Site BS01

Receptor Information
>5j9l Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLHMIDYKEIEVEEVVGRGGVVCKAWRADVAIKQIESESERKAFIVELRQ
LSRVNHPNIVKLYCLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMS
WCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGSAAWM
APEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNG
TRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADE
PLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG
Ligand information
Ligand ID6HF
InChIInChI=1S/C26H27N7O2/c1-3-23(34)28-18-6-10-21(11-7-18)35-25-22-12-13-27-24(22)30-26(31-25)29-19-4-8-20(9-5-19)33-16-14-32(2)15-17-33/h3-13H,1,14-17H2,2H3,(H,28,34)(H2,27,29,30,31)
InChIKeyLPJIGUIJJBQRTQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(NC(=O)C=C)cc5)n3)cc2
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(cc[nH]4)c(n3)Oc5ccc(cc5)NC(=O)C=C
ACDLabs 12.01CN1CCN(CC1)c2ccc(cc2)Nc5nc3nccc3c(Oc4ccc(cc4)NC(=O)[C@H]=C)n5
FormulaC26 H27 N7 O2
NameN-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide;
CPT-1691;
N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
ChEMBLCHEMBL3885166
DrugBank
ZINCZINC000584904738
PDB chain5j9l Chain A Residue 501 [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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PDB5j9l Structure-guided development of covalent TAK1 inhibitors.
Resolution2.7515 Å
Binding residue
(original residue number in PDB)		V42 V50 A61 M104 Y106 A107 G110 S111 P160 L163 F176
Binding residue
(residue number reindexed from 1)		V16 V22 A31 M72 Y74 A75 G78 S79 P128 L131 F144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.47,IC50=34nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 P160 N161 I173 D175
Catalytic site (residue number reindexed from 1) D124 K126 P128 N129 I141 D143
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
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Biological Process
External links
PDB RCSB:5j9l, PDBe:5j9l, PDBj:5j9l
PDBsum5j9l
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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