Structure of PDB 4x2j Chain A Binding Site BS01

Receptor Information
>4x2j 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]
GTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEI
YQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVT
VEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCC
IADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKR
ADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQ
KLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQ
EGI
Ligand information
Ligand ID3WN
InChIInChI=1S/C13H11N5O/c14-8-2-1-3-9(6-8)18-13-11-10(19)4-5-15-12(11)16-7-17-13/h1-7H,14H2,(H2,15,16,17,18,19)
InChIKeyZHTCGJQGXHCVHH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cccc(Nc2ncnc3NC=CC(=O)c23)c1
ACDLabs 12.01O=C3c1c(ncnc1Nc2cccc(N)c2)NC=C3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Nc2c3c(ncn2)NC=CC3=O)N
FormulaC13 H11 N5 O
Name4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-one
ChEMBLCHEMBL3353018
DrugBank
ZINCZINC000263621342
PDB chain4x2j 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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PDB4x2j Selection of fragments for kinase inhibitor design: decoration is key.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		I211 A230 K232 E245 Y249 L260 S280 D281 Y282 H283 L340 D351
Binding residue
(residue number reindexed from 1)		I13 A32 K34 E47 Y51 L62 S82 D83 Y84 H85 L142 D153
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D333 K335 N338 D351 T375
Catalytic site (residue number reindexed from 1) D135 K137 N140 D153 T177
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:4x2j, PDBe:4x2j, PDBj:4x2j
PDBsum4x2j
PubMed25437144
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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