Structure of PDB 7mg8 Chain A Binding Site BS04

Receptor Information
>7mg8 Chain A (length=233) Species: 3823 (Canavalia ensiformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTA
HIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLY
KETNTILSWSFTSKLKSETNALHFMFNQFSKDQKDLILQGDATTGTDGNL
ELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDS
HPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
Ligand information
Ligand IDSQ0
InChIInChI=1S/C14H24N2O5/c17-7-4-2-1-3-5-15-11-12(14(20)13(11)19)16-6-9-21-10-8-18/h15-18H,1-10H2
InChIKeyRJWRZWAPNJTDAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(NCCCCCCO)=C(NCCOCCO)C1=O
OpenEye OEToolkits 2.0.7C(CCCO)CCNC1=C(C(=O)C1=O)NCCOCCO
CACTVS 3.385OCCCCCCNC1=C(NCCOCCO)C(=O)C1=O
FormulaC14 H24 N2 O5
Name3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione
ChEMBL
DrugBank
ZINC
PDB chain7mg8 Chain C Residue 101 [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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PDB7mg8 Redefining Protein Interfaces within Protein Single Crystals with DNA.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y12 P13 Y100
Binding residue
(residue number reindexed from 1)		Y12 P13 Y100
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:7mg8, PDBe:7mg8, PDBj:7mg8
PDBsum7mg8
PubMed34096291
UniProtP02866|CONA_CANEN Concanavalin-A

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