Structure of PDB 5jgd Chain A Binding Site BS01

Receptor Information
>5jgd 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
FGTAGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPA
FRIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTH
LMRYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDH
Ligand information
Ligand ID6KD
InChIInChI=1S/C22H25N5O4S/c1-13(2)31-18-14(22(30)27-9-7-26(3)8-10-27)5-4-6-16(18)25-20(28)15-11-32-19-17(15)23-12-24-21(19)29/h4-6,11-13H,7-10H2,1-3H3,(H,25,28)(H,23,24,29)
InChIKeyMJJJFOLDERHCND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)Oc1c(cccc1NC(=O)c2csc3c2N=CNC3=O)C(=O)N4CCN(CC4)C
ACDLabs 12.01C1CN(C)CCN1C(=O)c4c(OC(C)C)c(NC(c3csc2C(=O)NC=Nc23)=O)ccc4
CACTVS 3.385CC(C)Oc1c(NC(=O)c2csc3C(=O)NC=Nc23)cccc1C(=O)N4CCN(C)CC4
FormulaC22 H25 N5 O4 S
NameN-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
ChEMBLCHEMBL3823738
DrugBank
ZINCZINC000584904745
PDB chain5jgd 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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PDB5jgd Discovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD)
Resolution3.101 Å
Binding residue
(original residue number in PDB)		V42 M104 A107 G110 S111 N114 L163 C174 D175
Binding residue
(residue number reindexed from 1)		V17 M79 A82 G85 S86 N89 L138 C149 D150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.96,IC50=11nM
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:5jgd, PDBe:5jgd, PDBj:5jgd
PDBsum5jgd
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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