Structure of PDB 5jga Chain A Binding Site BS01

Receptor Information
>5jga Chain A (length=296) 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
LMRYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG
Ligand information
Ligand ID6KC
InChIInChI=1S/C25H23N5O3S/c1-29-9-11-30(12-10-29)25(33)17-7-8-20(18(13-17)16-5-3-2-4-6-16)28-23(31)19-14-34-22-21(19)26-15-27-24(22)32/h2-8,13-15H,9-12H2,1H3,(H,28,31)(H,26,27,32)
InChIKeyUSMAPSJMQVFIAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c15c(scc1C(=O)Nc2ccc(cc2c3ccccc3)C(N4CCN(C)CC4)=O)C(=O)NC=N5
CACTVS 3.385CN1CCN(CC1)C(=O)c2ccc(NC(=O)c3csc4C(=O)NC=Nc34)c(c2)c5ccccc5
OpenEye OEToolkits 2.0.4CN1CCN(CC1)C(=O)c2ccc(c(c2)c3ccccc3)NC(=O)c4csc5c4N=CNC5=O
FormulaC25 H23 N5 O3 S
NameN-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
ChEMBLCHEMBL3823127
DrugBank
ZINCZINC000584904861
PDB chain5jga 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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PDB5jga Discovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD)
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V42 G43 R44 K63 M104 Y106 A107 G110 L163 C174 D175
Binding residue
(residue number reindexed from 1)		V17 G18 R19 K38 M79 Y81 A82 G85 L138 C149 D150
Annotation score1
Binding affinityMOAD: ic50=2.3nM
PDBbind-CN: -logKd/Ki=8.64,IC50=2.3nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5jga, PDBe:5jga, PDBj:5jga
PDBsum5jga
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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