Structure of PDB 5v5n Chain A Binding Site BS01

Receptor Information
>5v5n Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFIV
ELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYYT
AAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDF
GTGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFR
IMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLM
RYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG
Ligand information
Ligand IDEDH
InChIInChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)
InChIKeyUOZVVPXKJGOFIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCN1C(Nc2ccccc12)=NC(=O)c3cccc(c3)C(N)=O
ACDLabs 12.01C(c3cccc(C(=O)/N=C1\Nc2c(N1CCC)cccc2)c3)(=O)N
OpenEye OEToolkits 2.0.6CCCN1c2ccccc2NC1=NC(=O)c3cccc(c3)C(=O)N
OpenEye OEToolkits 2.0.6CCCN\1c2ccccc2N/C1=N\C(=O)c3cccc(c3)C(=O)N
FormulaC18 H18 N4 O2
NameN~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide;
EDHS-206
ChEMBL
DrugBank
ZINCZINC000030625264
PDB chain5v5n 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5v5n Takinib, a Selective TAK1 Inhibitor, Broadens the Therapeutic Efficacy of TNF-alpha Inhibition for Cancer and Autoimmune Disease.
Resolution2.006 Å
Binding residue
(original residue number in PDB)		K63 M104 E105 Y106 A107 L163 C174
Binding residue
(residue number reindexed from 1)		K37 M78 E79 Y80 A81 L137 C148
Annotation score1
Binding affinityMOAD: ic50=9.5nM
PDBbind-CN: -logKd/Ki=8.02,IC50=9.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 P160 N161 I173 D175
Catalytic site (residue number reindexed from 1) D130 K132 P134 N135 I147 D149
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:5v5n, PDBe:5v5n, PDBj:5v5n
PDBsum5v5n
PubMed28820959
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)

[Back to BioLiP]