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BioLiP

Structure of PDB 8wmk Chain A Binding Site BS01

Receptor Information
>8wmk 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 IDWU0
InChIInChI=1S/C20H14O4/c21-19(22)15-8-4-13(5-9-15)17-2-1-3-18(12-17)14-6-10-16(11-7-14)20(23)24/h1-12H,(H,21,22)(H,23,24)
InChIKeyKFHMRRYUOBRPAA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2ccc(cc2)C(=O)O)c3ccc(cc3)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)c2cccc(c2)c3ccc(cc3)C(O)=O
FormulaC20 H14 O4
Name4-[3-(4-carboxyphenyl)phenyl]benzoic acid;
[1,1':3',1''-Terphenyl]-4,4''-dicarboxylic acid
ChEMBLCHEMBL66223
DrugBank
ZINC
PDB chain8wmk 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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PDB8wmk Rational design of inducing ligands with three-dimensional supramolecular interactions to build protein crystalline frameworks.
Resolution2.17 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:8wmk, PDBe:8wmk, PDBj:8wmk
PDBsum8wmk
PubMed
UniProtP02866|CONA_CANEN Concanavalin-A

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