Structure of PDB 6hah Chain A Binding Site BS01

Receptor Information

>6hah Chain A (length=55) Species: 500485 (Penicillium rubens Wisconsin 54-1255)

AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNN
AVDCD

Ligand information

• Ligand ID: FWQ
• InChI: InChI=1S/C42H36O24S6/c43-37-19-1-20-8-32(68(52,53)54)10-22(38(20)44)3-24-12-34(70(58,59)60)14-26(40(24)46)5-28-16-36(72(64,65)66)18-30(42(28)48)6-29-17-35(71(61,62)63)15-27(41(29)47)4-25-13-33(69(55,56)57)11-23(39(25)45)2-21(37)9-31(7-19)67(49,50)51/h7-18,43-48H,1-6H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/p-6
• InChIKey: BXOUPTJVBGEDIR-UHFFFAOYSA-H
• SMILES:
  CACTVS 3.385: Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc1cc(c2)[S]([O-])(=O)=O)c7O)[S]([O-])(=O)=O)c6O)[S]([O-])(=O)=O)c5O)[S]([O-])(=O)=O)c4O)[S]([O-])(=O)=O)c3O)[S]([O-])(=O)=O
  OpenEye OEToolkits 2.0.6: c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)Cc7cc(cc(c7O)C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O)S(=O)(=O)[O-]
• Formula: C42 H30 O24 S6
• Name: p-sulfonatocalix[6]arene
• PDB chain: 6hah Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hah Calixarene-mediated assembly of a small antifungal protein.
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): K27 C28 P29 K30 F31
• Binding residue (residue number reindexed from 1): K27 C28 P29 K30 F31
• Annotation score: 1
• Binding affinity: MOAD: Kd=15.4uM
  PDBbind-CN: -logKd/Ki=4.81,Kd=15.4uM

Gene Ontology

Biological Process

• GO:0050832 defense response to fungus

External links

• PDB: RCSB:6hah, PDBe:6hah, PDBj:6hah
• PDBsum: 6hah
• PubMed: 30867921
• UniProt: B6HWK0