Structure of PDB 2r2e Chain A Binding Site BS01

Receptor Information

>2r2e Chain A (length=219)

DIVMSQSPSSLAVSAGEKVTMSCKSSQSLLNSRTRKNYLAWYQQKPGQSP
KLLIYWASTRESGVPDRFTGSGSGTDFTLTITSVQAEDLAVYYCKQSYNL
RTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNRNEC

Ligand information

• Ligand ID: KDE
• InChI: InChI=1S/C11H18O8/c1-2-3-18-11(10(16)17)4-6(13)8(15)9(19-11)7(14)5-12/h2,6-9,12-15H,1,3-5H2,(H,16,17)/t6-,7+,8-,9-,11-/m1/s1
• InChIKey: LEEKAQBTVJRLOA-WNPHYYBUSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C1(OC\C=C)OC(C(O)CO)C(O)C(O)C1
  OpenEye OEToolkits 1.5.0: C=CCOC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O
  OpenEye OEToolkits 1.5.0: C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H](CO)O)O)O)C(=O)O
  CACTVS 3.341: OC[CH](O)[CH]1O[C](C[CH](O)[CH]1O)(OCC=C)C(O)=O
  CACTVS 3.341: OC[C@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O
• Formula: C11 H18 O8
• Name: prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid;
  ALPHA-7-EPI-(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL;
  prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulosidonic acid;
  prop-2-en-1-yl 3-deoxy-L-gulo-oct-2-ulosidonic acid;
  prop-2-en-1-yl 3-deoxy-gulo-oct-2-ulosidonic acid
• ZINC: ZINC000058650268
• PDB chain: 2r2e Chain A Residue 214

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2r2e Exploration of specificity in germline monoclonal antibody recognition of a range of natural and synthetic epitopes.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): N30A Y32 S91 Y92 R95
• Binding residue (residue number reindexed from 1): N31 Y38 S97 Y98 R101
• Annotation score: 1

External links

• PDB: RCSB:2r2e, PDBe:2r2e, PDBj:2r2e
• PDBsum: 2r2e
• PubMed: 18272175