Structure of PDB 2wot Chain A Binding Site BS01

Receptor Information
>2wot Chain A (length=303) 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
QKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQ
QEG
Ligand information
Ligand IDZZG
InChIInChI=1S/C26H26N4O4/c1-16-12-21(25(29-17(16)2)20-8-6-7-10-27-20)34-19-9-11-28-24(15-19)30-18-13-22(31-3)26(33-5)23(14-18)32-4/h6-15H,1-5H3,(H,28,30)
InChIKeyRNLQQRFAMDEKKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1cc(c(nc1C)c2ccccn2)Oc3ccnc(c3)Nc4cc(c(c(c4)OC)OC)OC
CACTVS 3.352COc1cc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc(OC)c1OC
ACDLabs 10.04n1ccccc1c4nc(c(cc4Oc3ccnc(Nc2cc(OC)c(OC)c(OC)c2)c3)C)C
FormulaC26 H26 N4 O4
Name4-[(5,6-DIMETHYL-2,2'-BIPYRIDIN-3-YL)OXY]-N-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-2-AMINE
ChEMBLCHEMBL575099
DrugBank
ZINCZINC000039001863
PDB chain2wot Chain A Residue 1500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wot Rapid Generation of a High Quality Lead for Transforming Growth Factor-Beta (Tgf-Beta) Type I Receptor (Alk5).
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I211 A230 K232 L260 L278 S280 Y282 H283 G286 L340 A350 D351
Binding residue
(residue number reindexed from 1)		I14 A33 K35 L63 L81 S83 Y85 H86 G89 L143 A153 D154
Annotation score1
Binding affinityMOAD: ic50=44nM
PDBbind-CN: -logKd/Ki=7.36,IC50=44nM
BindingDB: IC50=44nM,EC50=55nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2wot, PDBe:2wot, PDBj:2wot
PDBsum2wot
PubMed19736928
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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