Structure of PDB 3tzm Chain A Binding Site BS01

Receptor Information
>3tzm 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]
TIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIY
QTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTV
EGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCI
ADLGLAVRHDSATDTIDIAPRVGTKRYMAPEVLDDSINMKHFESFKRADI
YAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLR
PNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLS
Ligand information
Ligand ID085
InChIInChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)
InChIKeyFHYUGAJXYORMHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)c1ccc(cc1)c5nc(c2ncccc2)c(c3ccc4OCOc4c3)n5
OpenEye OEToolkits 1.7.2c1ccnc(c1)c2c([nH]c(n2)c3ccc(cc3)C(=O)N)c4ccc5c(c4)OCO5
CACTVS 3.370NC(=O)c1ccc(cc1)c2[nH]c(c3ccc4OCOc4c3)c(n2)c5ccccn5
FormulaC22 H16 N4 O3
Name4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide;
SB431542
ChEMBLCHEMBL440084
DrugBank
ZINCZINC000000603769
PDB chain3tzm Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tzm Structural Basis for Specificity of TGFbeta Family Receptor Small Molecule Inhibitors
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G214 A230 K232 L278 S280 Y282 H283 K337 L340 D351
Binding residue
(residue number reindexed from 1)		G15 A31 K33 L79 S81 Y83 H84 K138 L141 D152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.77,Ki=17nM
BindingDB: IC50=94nM,Ki=17nM,EC50=172nM
Enzymatic activity
Catalytic site (original residue number in PDB) D333 K335 N338 D351 T375
Catalytic site (residue number reindexed from 1) D134 K136 N139 D152 T174
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:3tzm, PDBe:3tzm, PDBj:3tzm
PDBsum3tzm
PubMed21983015
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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