Structure of PDB 4h55 Chain A Binding Site BS04

Receptor Information

>4h55 Chain A (length=233) Species: 61861 (Canavalia brasiliensis)

ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTA
HIIYNSVGKRLSAVVSYPNGDSATVSYDVDLDNVLPEWVRVGLSASTGLY
KETNTILSWSFTSKLKSNTNALHFMFNQFSKDQKDLILQGDATTGTEGNL
RLTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDS
HPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN

Ligand information

• Ligand ID: DBB
• InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
• InChIKey: QWCKQJZIFLGMSD-GSVOUGTGSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CCC(C(=O)O)N
  OpenEye OEToolkits 1.7.6: CC[C@H](C(=O)O)N
  CACTVS 3.385: CC[CH](N)C(O)=O
  CACTVS 3.385: CC[C@@H](N)C(O)=O
  ACDLabs 12.01: O=C(O)C(N)CC
• Formula: C4 H9 N O2
• Name: D-ALPHA-AMINOBUTYRIC ACID
• ChEMBL: CHEMBL553426
• DrugBank: DB04454
• ZINC: ZINC000000901329
• PDB chain: 4h55 Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4h55 Crystal structure of Canavalia brasiliensis seed lectin (ConBr) in complex with beta-d-ribofuranose
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): S113 N124 A125 V179 H180
• Binding residue (residue number reindexed from 1): S113 N120 A121 V175 H176
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0005537 D-mannose binding
• GO:0030246 carbohydrate binding
• GO:0046872 metal ion binding
• GO:0090729 toxin activity

Biological Process

• GO:0035821 modulation of process of another organism

External links

• PDB: RCSB:4h55, PDBe:4h55, PDBj:4h55
• PDBsum: 4h55
• UniProt: P55915|CONA_CANBR Concanavalin-Br