Structure of PDB 7nth Chain A Binding Site BS01

Receptor Information
>7nth 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]
GSLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFI
VELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYY
TAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICD
FGTGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAF
RIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHL
MRYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG
Ligand information
Ligand IDURW
InChIInChI=1S/C26H24F2N6O5/c1-14(23(36)30-2)34(13-17-5-3-4-6-20(17)39-26(27)28)24(37)19-10-31-22(32-19)25(38)33-11-16-8-7-15(21(29)35)9-18(16)12-33/h3-12,14,26H,13H2,1-2H3,(H2,29,35)(H,30,36)(H,31,32)/t14-/m1/s1
InChIKeyQTSQRRSNHSLXPH-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c2[nH]c(nc2)C(=O)n3cc4ccc(cc4c3)C(N)=O
OpenEye OEToolkits 2.0.7C[C@H](C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c2cnc([nH]2)C(=O)n3cc4ccc(cc4c3)C(=O)N
CACTVS 3.385CNC(=O)[CH](C)N(Cc1ccccc1OC(F)F)C(=O)c2[nH]c(nc2)C(=O)n3cc4ccc(cc4c3)C(N)=O
OpenEye OEToolkits 2.0.7CC(C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c2cnc([nH]2)C(=O)n3cc4ccc(cc4c3)C(=O)N
FormulaC26 H24 F2 N6 O5
Name2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7nth Chain A Residue 1005 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nth Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		G43 R44 M104 Y106 A107 G109 G110 S111 N114 P160 L163 C174 D175
Binding residue
(residue number reindexed from 1)		G18 R19 M79 Y81 A82 G84 G85 S86 N89 P135 L138 C149 D150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 P160 N161 D175
Catalytic site (residue number reindexed from 1) D131 K133 P135 N136 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:7nth, PDBe:7nth, PDBj:7nth
PDBsum7nth
PubMed33859795
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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