Structure of PDB 3rg1 Chain A Binding Site BS01

Receptor Information

>3rg1 Chain A (length=594) Species: 9913 (Bos taurus)

PKCTEKEGNRTYNCENLGLREIPDTLPNTTEVLEFSFNFLPTIQNTTFSR
LINLIFLDLTRCQINWVHEDTFQSHHQLNTIVLTGNPLIFMAETSLTGPK
FLKHLFLTQTGISNLEFIPVHNLENLESLHLGSNHISSINLPENFPTQNL
KVLDFQNNAIHYISRKDTNSLEQATNLSLNFNGNDIKGIEPGAFISKIFQ
SLKFGGSLNLFIIFKGLQNSTLQSLWLGTFEDTDDQYLTSATFEGLCDMS
VESINLQKHRFSDLSSSTFRCFTRVQELDLTAAHLNGLPSGIEGMNSLKK
LVLNANSFDQLCQINAASFPSLRDLYIKGNMRKLDLGTRCLEKLENLQKL
DLSHSDIEASDCCNLQLKNLRHLQYLNLSYNEPLGLEDQAFKECPQLELL
DVAFTHLHVKAPHSPFQNLHLLRVLNLSHCLLDTSNQHLLAGLQDLRHLN
LQGNSFQDGSISKTNLLQMVGSLEILILSSCNLLSIDQQAFHGLRNVNHL
DLSHNSLTGDSMDALSHLKGLYLNMASNNIRIIPPHLLPALSQQSIINLS
HNPLDCTCSNIHFITWYKENLHKLEDSEETTCANPPSLRGVKLS

Ligand information

• Ligand ID: MAN
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PQMKYFCFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-mannopyranose;
  alpha-D-mannose;
  D-mannose;
  mannose
• ChEMBL: CHEMBL365590
• ZINC: ZINC000003860903
• PDB chain: 3rg1 Chain R Residue 6

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3rg1 An unusual dimeric structure and assembly for TLR4 regulator RP105-MD-1.
• Resolution: 2.91 Å
• Binding residue (original residue number in PDB): G354 H379
• Binding residue (residue number reindexed from 1): G329 H354
• Annotation score: 4

Gene Ontology

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:3rg1, PDBe:3rg1, PDBj:3rg1
• PDBsum: 3rg1
• PubMed: 21857663
• UniProt: A6QNK7