Structure of PDB 2x7o Chain A Binding Site BS01

Receptor Information
>2x7o Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISEGTTLKDLIYDMTTSGSGSGLPLLVQRTIARTIVLQESIGKGRFGEVW
RGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDN
GTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEI
VGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPN
HRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGI
HEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKI
MRECWYANGAARLTALRIKKTLSQLSQQEG
Ligand information
Ligand IDZOP
InChIInChI=1S/C31H34N4O2/c1-3-34(2)31(37)24-14-17-26-27(20-24)33-30(36)28(26)29(23-10-6-4-7-11-23)32-25-15-12-22(13-16-25)21-35-18-8-5-9-19-35/h4,6-7,10-17,20,32H,3,5,8-9,18-19,21H2,1-2H3,(H,33,36)/b29-28-
InChIKeyMUSRTIADFPCYTQ-ZIADKAODSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCN(C)C(=O)c1ccc/2c(NC(=O)C/2=C(/Nc3ccc(CN4CCCCC4)cc3)c5ccccc5)c1
ACDLabs 10.04O=C(N(CC)C)c1cc2c(cc1)/C(C(=O)N2)=C(\c3ccccc3)Nc4ccc(cc4)CN5CCCCC5
CACTVS 3.352CCN(C)C(=O)c1ccc2c(NC(=O)C2=C(Nc3ccc(CN4CCCCC4)cc3)c5ccccc5)c1
OpenEye OEToolkits 1.6.1CCN(C)C(=O)c1ccc\2c(c1)NC(=O)/C2=C(/c3ccccc3)\Nc4ccc(cc4)CN5CCCCC5
OpenEye OEToolkits 1.6.1CCN(C)C(=O)c1ccc2c(c1)NC(=O)C2=C(c3ccccc3)Nc4ccc(cc4)CN5CCCCC5
FormulaC31 H34 N4 O2
Name(3Z)-N-ETHYL-N-METHYL-2-OXO-3-(PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]AMINO}METHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-6-CARBOXAMIDE
ChEMBLCHEMBL496862
DrugBank
ZINCZINC000101234826
PDB chain2x7o Chain A Residue 600 [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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PDB2x7o Design, Synthesis and Evaluation of Indolinones as Inhibitors of the Transforming Growth Factor Beta Receptor I (Tgfbri)
Resolution3.7 Å
Binding residue
(original residue number in PDB)		I211 G212 V219 K232 L260 L278 S280 H283 H285 G286 R294 L340
Binding residue
(residue number reindexed from 1)		I41 G42 V49 K62 L90 L108 S110 H113 H115 G116 R124 L170
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.47,IC50=34nM
BindingDB: EC50=105nM,IC50=34nM
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 T205
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:2x7o, PDBe:2x7o, PDBj:2x7o
PDBsum2x7o
PubMed20919678
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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