Structure of PDB 4dxr Chain A Binding Site BS02

Receptor Information

>4dxr Chain A (length=196) Species: 9606 (Homo sapiens)

GVTEEQVHHIVKQALQRYSEDRIGLADYALESGGASVISTRCSETYETKT
ALLSLFGIPLWYHSQSPRVILQPDVHPGNCWAFQGPQGFAVVRLSARIRP
TAVTLEHVPKALSPNSTISSAPKDFAIFGFDEDLQQEGTLLGKFTYDQDG
EPIQTFHFQAPTMATYQVVELRILTNWGHPEYTCIYRFRVHGEPAH

Ligand information

• Ligand ID: DMU
• InChI: InChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-/m1/s1
• InChIKey: WOQQAWHSKSSAGF-WXFJLFHKSA-N
• SMILES:
  CACTVS 3.370: CCCCCCCCCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
  ACDLabs 12.01: O(CCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
  CACTVS 3.370: CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• Formula: C22 H42 O11
• Name: DECYL-BETA-D-MALTOPYRANOSIDE;
  DECYLMALTOSIDE
• ZINC: ZINC000085482724
• PDB chain: 4dxr Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dxr LINC Complexes Form by Binding of Three KASH Peptides to Domain Interfaces of Trimeric SUN Proteins.
• Resolution: 2.32 Å
• Binding residue (original residue number in PDB): L574 W582 H584 N600
• Binding residue (residue number reindexed from 1): L53 W61 H63 N79
• Annotation score: 1

External links

• PDB: RCSB:4dxr, PDBe:4dxr, PDBj:4dxr
• PDBsum: 4dxr
• PubMed: 22632968
• UniProt: Q9UH99|SUN2_HUMAN SUN domain-containing protein 2 (Gene Name=SUN2)