Structure of PDB 4bar Chain A Binding Site BS01

Receptor Information
>4bar Chain A (length=207) Species: 4621 (Thaumatococcus daniellii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATFEIVNRCSYTVWAAASKGDAALDAGGRQLNSGESWTINVEPGTNGGKI
WARTDCYFDDSGSGICKTGDCGGLLRCKRFGRPPTTLAEFSLNQYGKDYI
DISNIKGFNVPMNFSPTTRGCRGVRCAADIVGQCPAKLKAPGGGCNDACT
VFQTSEYCCTTGKCGPTEYSRFFKRLCPDAFSYVLDKPTTVTCPGSSNYR
VTFCPTA
Ligand information
Ligand IDIKX
InChIInChI=1S/C11H12N4O5/c16-2-1-6-5-15(14-13-6)7-3-8(10(17)18)12-9(4-7)11(19)20/h3-5,13-14,16H,1-2H2,(H,17,18)(H,19,20)
InChIKeyRFMWOHVUEQDMAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(cc(nc1C(=O)O)C(=O)O)N2C=C(NN2)CCO
ACDLabs 12.01O=C(O)c2nc(C(=O)O)cc(N1C=C(NN1)CCO)c2
CACTVS 3.385OCCC1=CN(NN1)c2cc(nc(c2)C(O)=O)C(O)=O
FormulaC11 H12 N4 O5
Name4-(4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid
ChEMBL
DrugBank
ZINCZINC000095920650
PDB chain4bar Chain A Residue 301 [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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PDB4bar Clicked europium dipicolinate complexes for protein X-ray structure determination.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		G20 R79 F80
Binding residue
(residue number reindexed from 1)		G20 R79 F80
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006952 defense response
Cellular Component
GO:0005576 extracellular region
GO:0031410 cytoplasmic vesicle

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Biological Process
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Cellular Component
External links
PDB RCSB:4bar, PDBe:4bar, PDBj:4bar
PDBsum4bar
PubMed23123834
UniProtP02883|THM1_THADA Thaumatin I

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