Structure of PDB 5acl Chain A Binding Site BS01

Receptor Information

>5acl Chain A (length=109) Species: 9606 (Homo sapiens)

SALTQPPSASGSLGQSVTISCTGTSSDVGGYNYVSWYQQHAGKAPKVIIY
EVNKRPSGVPDRFSGSKSGNTASLTVSGLQAEDEADYYCSSYEGSDNFVF
GTGTKVTVL

Ligand information

• Ligand ID: SAS
• InChI: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+
• InChIKey: NCEXYHBECQHGNR-QZQOTICOSA-N
• SMILES:
  CACTVS 3.341: OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3
  ACDLabs 10.04: O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(C(=O)O)c(O)cc2)cc3
  OpenEye OEToolkits 1.5.0: c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O
  OpenEye OEToolkits 1.5.0: c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O
• Formula: C18 H14 N4 O5 S
• Name: 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID;
  SULFASALAZINE
• ChEMBL: CHEMBL421
• DrugBank: DB00795
• ZINC: ZINC000003831490
• PDB chain: 5acl Chain A Residue 1111

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5acl Inhibition by small-molecule ligands of formation of amyloid fibrils of an immunoglobulin light chain variable domain.
• Resolution: 1.49 Å
• Binding residue (original residue number in PDB): Y34 S36 Y51 E52 P57 F99
• Binding residue (residue number reindexed from 1): Y33 S35 Y50 E51 P56 F98
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003823 antigen binding

Biological Process

• GO:0002250 adaptive immune response
• GO:0006955 immune response

Cellular Component

• GO:0005576 extracellular region
• GO:0005615 extracellular space
• GO:0005886 plasma membrane
• GO:0019814 immunoglobulin complex

External links

• PDB: RCSB:5acl, PDBe:5acl, PDBj:5acl
• PDBsum: 5acl
• PubMed: 26576950
• UniProt: P01709|LV208_HUMAN Immunoglobulin lambda variable 2-8 (Gene Name=IGLV2-8)