Structure of PDB 4l52 Chain A Binding Site BS01

Receptor Information
>4l52 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 ID1UL
InChIInChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)
InChIKeyXDCWLOMVUOZXFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(c4c3cc(o4)c5cccc6c5snn6)N
CACTVS 3.370CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(N)c4oc(cc34)c5cccc6nnsc56
ACDLabs 12.01O=C(N6CCC(n1ncc(c1)c3c2cc(oc2c(nc3)N)c4cccc5nnsc45)CC6)C
FormulaC23 H21 N7 O2 S
Name1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone
ChEMBLCHEMBL2407759
DrugBank
ZINCZINC000072316188
PDB chain4l52 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4l52 Discovery and optimization of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		V42 V50 A61 M104 E105 Y106 A107 E108 G110 L163 C174
Binding residue
(residue number reindexed from 1)		V17 V25 A36 M79 E80 Y81 A82 E83 G85 L138 C149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,IC50=4nM
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:4l52, PDBe:4l52, PDBj:4l52
PDBsum4l52
PubMed23850198
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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