Structure of PDB 2wou Chain A Binding Site BS01

Receptor Information
>2wou Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAE
IYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTV
TVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTC
CIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFK
RADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCE
QKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLS
Ligand information
Ligand IDZZF
InChIInChI=1S/C18H18N4O3S/c1-12-3-8-17(13(2)21-12)25-15-9-10-20-18(11-15)22-14-4-6-16(7-5-14)26(19,23)24/h3-11H,1-2H3,(H,20,22)(H2,19,23,24)
InChIKeyUEOZXMAOIHDDQE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N)c1ccc(cc1)Nc3nccc(Oc2ccc(nc2C)C)c3
OpenEye OEToolkits 1.6.1Cc1ccc(c(n1)C)Oc2ccnc(c2)Nc3ccc(cc3)S(=O)(=O)N
CACTVS 3.352Cc1ccc(Oc2ccnc(Nc3ccc(cc3)[S](N)(=O)=O)c2)c(C)n1
FormulaC18 H18 N4 O3 S
Name4-({4-[(2,6-DIMETHYLPYRIDIN-3-YL)OXY]PYRIDIN-2-YL}AMINO)BENZENESULFONAMIDE
ChEMBLCHEMBL585367
DrugBank
ZINCZINC000039001864
PDB chain2wou Chain A Residue 1500 [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]
PDB2wou Rapid Generation of a High Quality Lead for Transforming Growth Factor-Beta (Tgf-Beta) Type I Receptor (Alk5).
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I211 A230 L260 L278 S280 D281 Y282 H283 G286 D290 L340
Binding residue
(residue number reindexed from 1)		I14 A33 L63 L81 S83 D84 Y85 H86 G89 D93 L143
Annotation score1
Binding affinityMOAD: ic50=72nM
PDBbind-CN: -logKd/Ki=7.14,IC50=72nM
BindingDB: EC50=22nM,IC50=72nM
Enzymatic activity
Catalytic site (original residue number in PDB) D333 K335 N338 D351 T375
Catalytic site (residue number reindexed from 1) D136 K138 N141 D154 T178
Enzyme Commision number 2.7.11.30: receptor protein serine/threonine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004675 transmembrane receptor protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007178 cell surface receptor protein serine/threonine kinase signaling pathway
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wou, PDBe:2wou, PDBj:2wou
PDBsum2wou
PubMed19736928
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

[Back to BioLiP]