Structure of PDB 2r1w Chain A Binding Site BS02

Receptor Information

>2r1w Chain A (length=216) Species: 10090 (Mus musculus)

DIVMSQSPSSLAVSAGEKVTMSCKSSQSLLNSRTRKNYLAWYQQKPGQSP
KLLIYWASTRESGVPDRFTGSGSGTDFTLTITSVQAEDLAVYYCKQSYNL
RTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSEGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATH
KTSTSPIVKSFNRNEC

Ligand information

• Ligand ID: KDB
• InChI: InChI=1S/C8H12O6/c9-4-5(10)6-2-1-3-8(13,14-6)7(11)12/h1,3,5-6,9-10,13H,2,4H2,(H,11,12)/t5-,6+,8-/m1/s1
• InChIKey: ITFIFEKDEVIBCW-GKROBHDKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C1C=C[C@@](O[C@@H]1[C@@H](CO)O)(C(=O)O)O
  CACTVS 3.385: OC[CH](O)[CH]1CC=C[C](O)(O1)C(O)=O
  ACDLabs 12.01: OC1(C(=O)O)C=CCC(C(CO)O)O1
  OpenEye OEToolkits 2.0.7: C1C=CC(OC1C(CO)O)(C(=O)O)O
  CACTVS 3.385: OC[C@@H](O)[C@@H]1CC=C[C@@](O)(O1)C(O)=O
• Formula: C8 H12 O6
• Name: 3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranosonic acid;
  3,4-dehydro-3,4,5-trideoxy-alpha-D-manno-oct-2-ulosonic acid;
  3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulosonic acid;
  3,4,5-trideoxy-D-erythro-oct-3-en-2-ulosonic acid;
  3,4,5-trideoxy-erythro-oct-3-en-2-ulosonic acid
• ZINC: ZINC000058638928
• PDB chain: 2r1w Chain C Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2r1w Exploration of specificity in germline monoclonal antibody recognition of a range of natural and synthetic epitopes.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): N30A R30C
• Binding residue (residue number reindexed from 1): N31 R33
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:2r1w, PDBe:2r1w, PDBj:2r1w
• PDBsum: 2r1w
• PubMed: 18272175
• UniProt: Q52L64