Structure of PDB 8wmg Chain A Binding Site BS01

Receptor Information
>8wmg Chain A (length=237) Species: 3823 (Canavalia ensiformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTA
HIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLY
KETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGT
DGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIK
SPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
Ligand information
Ligand IDWRW
InChIInChI=1S/C27H18O6/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKeySATWKVZGMWCXOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cc(cc(c2)c3ccc(cc3)C(=O)O)c4ccc(cc4)C(=O)O)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)c2cc(cc(c2)c3ccc(cc3)C(O)=O)c4ccc(cc4)C(O)=O
FormulaC27 H18 O6
Name4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid;
1,3,5-Tris(4-carboxyphenyl)benzene
ChEMBL
DrugBank
ZINCZINC000039182154
PDB chain8wmg 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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PDB8wmg Rational design of inducing ligands with three-dimensional supramolecular interactions to build protein crystalline frameworks.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		Y12 T15 D16
Binding residue
(residue number reindexed from 1)		Y12 T15 D16
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:8wmg, PDBe:8wmg, PDBj:8wmg
PDBsum8wmg
PubMed
UniProtP02866|CONA_CANEN Concanavalin-A

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