Structure of PDB 3faa Chain A Binding Site BS01

Receptor Information
>3faa Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISEGTTLKDLIYDMTTSGSGSGLPLLVQRTIARTIVLQESIGKGRFGEVW
RGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDN
GTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEI
VGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDINHR
VGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHE
DYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMR
ECWYANGAARLTALRIKKTLSQLSQQEG
Ligand information
Ligand ID55F
InChIInChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)
InChIKeyTYPILNNEZPSNTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(ccc(n1)c2c([nH]c(n2)NC(=O)C)c3ccc4c(c3)nccn4)F
ACDLabs 10.04O=C(Nc3nc(c(c2cc1nccnc1cc2)n3)c4nc(c(F)cc4)C)C
CACTVS 3.341CC(=O)Nc1[nH]c(c2ccc3nccnc3c2)c(n1)c4ccc(F)c(C)n4
FormulaC19 H15 F N6 O
NameN-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide
ChEMBLCHEMBL519939
DrugBankDB07152
ZINCZINC000039716195
PDB chain3faa Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3faa 2-Aminoimidazoles inhibitors of TGF-beta receptor 1.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		I211 A230 K232 Y249 L278 V279 S280 Y282 H283 L340 D351
Binding residue
(residue number reindexed from 1)		I41 A60 K62 Y79 L108 V109 S110 Y112 H113 L170 D181
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,Ki=7.1nM
BindingDB: Ki=7.1nM,EC50=14800nM
Enzymatic activity
Catalytic site (original residue number in PDB) D333 K335 N338 D351 T375
Catalytic site (residue number reindexed from 1) D163 K165 N168 D181 T203
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:3faa, PDBe:3faa, PDBj:3faa
PDBsum3faa
PubMed19135364
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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