Structure of PDB 3a0k Chain E Binding Site BS03

Receptor Information
>3a0k Chain E (length=237) Species: 202239 (Cymbosema roseum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTIVAVELDSYPNTDIGDPSYPHIGIDIKSIRSKSTARWNMQTGKVGTA
HISYNSVAKRLTAVVSYSGSSSTTVSYDVDLTNVLPEWVRVGLSATTGLY
KETNTILSWSFTSKLKTNSIADANALHFSFNQFTQNPKDLILQGDATTDS
DGNLELTKVSSSGSPQGSSVGRALFYAPVHIWESSAVVASFDATFTFLIK
SPDSEPADGITFFIANTDTSIPSGSSGRLLGLFPDAN
Ligand information
Ligand IDABA
InChIInChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
InChIKeyQWCKQJZIFLGMSD-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(C(=O)O)N
OpenEye OEToolkits 1.7.6CC[C@@H](C(=O)O)N
CACTVS 3.385CC[C@H](N)C(O)=O
CACTVS 3.385CC[CH](N)C(O)=O
ACDLabs 12.01O=C(O)C(N)CC
FormulaC4 H9 N O2
NameALPHA-AMINOBUTYRIC ACID
ChEMBLCHEMBL1230782
DrugBank
ZINCZINC000000901351
PDB chain3a0k Chain E Residue 240 [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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PDB3a0k Structural basis for both pro- and anti-inflammatory response induced by mannose-specific legume lectin from Cymbosema roseum
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W88 N124 A125 H180
Binding residue
(residue number reindexed from 1)		W88 N124 A125 H180
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3a0k, PDBe:3a0k, PDBj:3a0k
PDBsum3a0k
PubMed21277932
UniProtD5MNX4

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