Structure of PDB 5e90 Chain A Binding Site BS01

Receptor Information
>5e90 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]
GHMTIARDIVLQESVGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREA
EIFQTVMLRHENILGFIAADNKDNGTWTQLWLVTDFHEHGNLFDYLNRYT
VTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGT
CCICDFGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESF
KRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVC
EQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLS
QQE
Ligand information
Ligand ID5L4
InChIInChI=1S/C22H24N6O3/c23-21-20(26-17(14-25-21)16-3-1-15(2-4-16)6-10-29)22(30)27-18-13-24-7-5-19(18)28-8-11-31-12-9-28/h1-5,7,13-14,29H,6,8-12H2,(H2,23,25)(H,27,30)
InChIKeyUEECNVFACUZGKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
OpenEye OEToolkits 1.9.2		c1cc(ccc1CCO)c2cnc(c(n2)C(=O)Nc3cnccc3N4CCOCC4)N
CACTVS 3.385Nc1ncc(nc1C(=O)Nc2cnccc2N3CCOCC3)c4ccc(CCO)cc4
FormulaC22 H24 N6 O3
Name3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000584904935
PDB chain5e90 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e90 Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		V211 G214 A230 K232 L260 F282 H283 G286 N287 L340 D351
Binding residue
(residue number reindexed from 1)		V15 G18 A34 K36 L64 F86 H87 G90 N91 L144 D155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,IC50=0.014uM
Enzymatic activity
Catalytic site (original residue number in PDB) D333 K335 K337 N338 D351 D366 T375
Catalytic site (residue number reindexed from 1) D137 K139 K141 N142 D155 D170 T179
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:5e90, PDBe:5e90, PDBj:5e90
PDBsum5e90
PubMed27139629
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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