6GHV

Structure of a DC-SIGN CRD in complex with high affinity glycomimetic.

6GHV の概要

• エントリーDOI: 10.2210/pdb6ghv/pdb
• 分子名称: CD209 antigen, [1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{S},2~{S},4~{S},5~{S})-2-(2-chloroethyloxy)-4,5-bis[[4-(hydroxymethyl)phenyl]methylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methylazanium, CALCIUM ION, ... (5 entities in total)
• 機能のキーワード: dc-sign, inhibitor, sugar binding protein
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 6
• 化学式量合計: 112186.70

構造登録者

Thepaut, M.,Achilli, S.,Medve, L.,Bernardi, A.,Fieschi, F. (登録日: 2018-05-09, 公開日: 2019-09-11, 最終更新日: 2024-11-06)

主引用文献

Medve, L.,Achilli, S.,Guzman-Caldentey, J.,Thepaut, M.,Senaldi, L.,Le Roy, A.,Sattin, S.,Ebel, C.,Vives, C.,Martin-Santamaria, S.,Bernardi, A.,Fieschi, F.
Enhancing Potency and Selectivity of a DC-SIGN Glycomimetic Ligand by Fragment-Based Design: Structural Basis.
Chemistry, 25:14659-14668, 2019

PubMed Abstract: Chemical modification of pseudo-dimannoside ligands guided by fragment-based design allowed for the exploitation of an ammonium-binding region in the vicinity of the mannose-binding site of DC-SIGN, leading to the synthesis of a glycomimetic antagonist (compound 16) of unprecedented affinity and selectivity against the related lectin langerin. Here, the computational design of pseudo-dimannoside derivatives as DC-SIGN ligands, their synthesis, their evaluation as DC-SIGN selective antagonists, the biophysical characterization of the DC-SIGN/16 complex, and the structural basis for the ligand activity are presented. On the way to the characterization of this ligand, an unusual bridging interaction within the crystals shed light on the plasticity and potential secondary binding sites within the DC-SIGN carbohydrate recognition domain.

PubMed: 31469191
DOI: 10.1002/chem.201903391

実験手法

X-RAY DIFFRACTION (2.1 Å)