Structure of PDB 4x2f Chain A Binding Site BS01

Receptor Information
>4x2f 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 ID3WJ
InChIInChI=1S/C13H11N5O/c14-8-1-3-9(4-2-8)18-6-5-10(19)11-12(15)16-7-17-13(11)18/h1-7H,14H2,(H2,15,16,17)
InChIKeyVKOOVQQNRDYNBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc(cc1)N2C=CC(=O)c3c(N)ncnc23
OpenEye OEToolkits 1.9.2c1cc(ccc1N)N2C=CC(=O)c3c2ncnc3N
ACDLabs 12.01O=C2c1c(ncnc1N)N(C=C2)c3ccc(N)cc3
FormulaC13 H11 N5 O
Name4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one
ChEMBLCHEMBL3353016
DrugBank
ZINCZINC000136785940
PDB chain4x2f 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4x2f Selection of fragments for kinase inhibitor design: decoration is key.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		I211 A230 L260 Y282 H283 S287 D290 L340
Binding residue
(residue number reindexed from 1)		I13 A32 L62 Y84 H85 S89 D92 L142
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4x2f, PDBe:4x2f, PDBj:4x2f
PDBsum4x2f
PubMed25437144
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

[Back to BioLiP]