Structure of PDB 3gxl Chain A Binding Site BS01

Receptor Information
>3gxl Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IARTIVLQESIGKGRFGEVWRGKWEVAVKIFSSREERSWFREAEIYQTVM
LRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMI
KLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLG
LAVRHDSATDTIDRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVF
WEIARRCSIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRSCEA
LRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQ
Ligand information
Ligand IDQIG
InChIInChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)
InChIKeyHNHRWNUXTCATSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cccc(n1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2
OpenEye OEToolkits 1.5.0Cc1cccc(n1)c2nc3ccccc3c(n2)Nc4ccc5c(c4)cn[nH]5
ACDLabs 10.04n1c(cccc1c3nc2c(cccc2)c(n3)Nc4cc5c(cc4)nnc5)C
FormulaC21 H16 N6
NameN-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
ChEMBLCHEMBL537968
DrugBankDB08450
ZINCZINC000039279791
PDB chain3gxl Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gxl Design of novel quinazoline derivatives and related analogues as potent and selective ALK5 inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I11 G14 A30 K32 L78 S80 Y82 H83 L140 D151
Binding residue
(residue number reindexed from 1)		I11 G14 A27 K29 L75 S77 Y79 H80 L137 D148
Annotation score1
Binding affinityMOAD: ic50=0.025uM
PDBbind-CN: -logKd/Ki=7.60,IC50=0.025uM
BindingDB: IC50=>10000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D133 K135 N138 D151 T175
Catalytic site (residue number reindexed from 1) D130 K132 N135 D148 T167
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:3gxl, PDBe:3gxl, PDBj:3gxl
PDBsum3gxl
PubMed19285388
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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