Structure of PDB 5jgb Chain A Binding Site BS01

Receptor Information
>5jgb Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFI
VELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYY
TAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICD
FGTGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAF
RIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHL
MRYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG
Ligand information
Ligand ID6JV
InChIInChI=1S/C23H28N6O4S/c1-28-8-10-29(11-9-28)7-3-6-24-21(30)15-4-5-17(18(12-15)33-2)27-22(31)16-13-34-20-19(16)25-14-26-23(20)32/h4-5,12-14H,3,6-11H2,1-2H3,(H,24,30)(H,27,31)(H,25,26,32)
InChIKeyYTKZLQGZFHCSKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1CCN(CC1)CCCNC(=O)c2ccc(c(c2)OC)NC(=O)c3csc4c3N=CNC4=O
CACTVS 3.385COc1cc(ccc1NC(=O)c2csc3C(=O)NC=Nc23)C(=O)NCCCN4CCN(C)CC4
ACDLabs 12.01c14c(scc1C(=O)Nc2ccc(cc2OC)C(NCCCN3CCN(C)CC3)=O)C(=O)NC=N4
FormulaC23 H28 N6 O4 S
NameN-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
ChEMBLCHEMBL3823335
DrugBank
ZINCZINC000584904960
PDB chain5jgb 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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PDB5jgb Discovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD)
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V42 V50 M104 Y106 A107 G110 L163 C174 D175
Binding residue
(residue number reindexed from 1)		V17 V25 M79 Y81 A82 G85 L138 C149 D150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 P160 N161 I173 D175
Catalytic site (residue number reindexed from 1) D131 K133 P135 N136 I148 D150
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:5jgb, PDBe:5jgb, PDBj:5jgb
PDBsum5jgb
PubMed27448772
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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