Structure of PDB 2lbu Chain C Binding Site BS01

Receptor Information

>2lbu Chain C (length=71)

RNSAKDIRTEERARVQLGNVVTAAALHGGIRISDQTTNSVETVVGKGESR
VLIGNEYGGKGFWDNHHHHHH

Ligand information

• Ligand ID: CGO
• InChI: InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;;
• InChIKey: IQFVPQOLBLOTPF-HKXUKFGYSA-L
• SMILES:
  OpenEye OEToolkits 1.7.2: c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)[O-][Na+])S(=O)(=O)[O-][Na+]
  OpenEye OEToolkits 1.7.2: c1cc2c(cc(c(c2cc1)N)/N=N/c3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(c(c5)S(=O)(=O)[O-][Na+])cccc6)N)S(=O)(=O)[O-][Na+]
  CACTVS 3.370: Nc1c(cc(c2ccccc12)[S](=O)(=O)[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](=O)(=O)[O-][Na+]
  ACDLabs 12.01: [Na+][O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c4ccc(/N=N/c3c(c2ccccc2c(c3)S(=O)(=O)[O-][Na+])N)cc4)c(N)c6c5cccc6
• Formula: C32 H22 N6 Na2 O6 S2
• Name: sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate);
  congo red
• ChEMBL: CHEMBL429694
• PDB chain: 2lbu Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2lbu The Amyloid-Congo Red Interface at Atomic Resolution.
• Resolution: N/A
• Binding residue (original residue number in PDB): S227 A228 E265
• Binding residue (residue number reindexed from 1): S3 A4 E41
• Annotation score: 1

External links

• PDB: RCSB:2lbu, PDBe:2lbu, PDBj:2lbu
• PDBsum: 2lbu
• PubMed: 21591034
• UniProt: Q03689|HETS_PODAS Heterokaryon incompatibility protein s (Gene Name=het-s)