Structure of PDB 4xjj Chain A Binding Site BS01

Receptor Information
>4xjj Chain A (length=105) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALCKFCDVRFSTCDNQKSCMSNCSITSICEKPQEVCVAVWRKNDENITLE
TVCHDPKLPYHDFILEDAASPTCIMKEKKKPGETFFMCSCSSDECNDNII
FSEEY
Ligand information
Ligand ID41D
InChIInChI=1S/C10H15NO4S/c12-8-5-10-4-1-2-6-11(10)7-3-9-16(13,14)15/h1-2,4,6,12H,3,5,7-9H2
InChIKeyCBHRQLPSLPQVAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc[n+](c(c1)CCO)CCCS(=O)(=O)[O-]
CACTVS 3.385OCCc1cccc[n+]1CCC[S]([O-])(=O)=O
ACDLabs 12.01[O-]S(=O)(=O)CCC[n+]1ccccc1CCO
FormulaC10 H15 N O4 S
Name3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate
ChEMBL
DrugBank
ZINC
PDB chain4xjj Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xjj Extracellular domain of type II Transforming Growth Factor Beta receptor in complex with 2-(2-Hydroxyethyl)NDSB-201
Resolution1.4 Å
Binding residue
(original residue number in PDB)		C38 Q41 W65 F111 F126
Binding residue
(residue number reindexed from 1)		C13 Q16 W40 F86 F101
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.30: receptor protein serine/threonine kinase.
Gene Ontology
Molecular Function
GO:0005026 transforming growth factor beta receptor activity, type II
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0006468 protein phosphorylation
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:4xjj, PDBe:4xjj, PDBj:4xjj
PDBsum4xjj
PubMed
UniProtP37173|TGFR2_HUMAN TGF-beta receptor type-2 (Gene Name=TGFBR2)

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