Structure of PDB 6xhh Chain B Binding Site BS01

Receptor Information

>6xhh Chain B (length=180) Species: 1487953 ([Leptolyngbya] sp. JSC-1)

MEQALNRVITKIRQVSDLESIFSTTTQEVRRLFGIERVTIYKFREDYFGD
FITESEAGGWRKLVGSGWEDPYLNEHQGGRFQQNQPFVVDDIYLGETIWE
EGKFNLQKPKRPLTDCHIEALESFEVKSCAVVAIFQGQKLWGLLSAFQNS
APRHWDEAEVQLLMRVADQLGVAIQQAEYL

Ligand information

• Ligand ID: M1V
• InChI: InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-
• InChIKey: CXQHEXWJGZEPFP-BBROENKCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CCC1=C(/C(=C/C2=N/C(=C\c3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)C)CC)C)CCC(=O)O)/C(=C2C)CCC(=O)O)/NC1=O)C
  CACTVS 3.385: CCC1=C(C)\C(NC1=O)=C\C2=NC(=C\c3[nH]c(\C=C4/NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)/C(=C2C)CCC(O)=O
  OpenEye OEToolkits 1.7.6: CCC1=C(C(=CC2=NC(=Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)CC)C)CCC(=O)O)C(=C2C)CCC(=O)O)NC1=O)C
  CACTVS 3.385: CCC1=C(C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
• Formula: C33 H38 N4 O6
• Name: mesobiliverdin IX(alpha)
• ZINC: ZINC000086036419
• PDB chain: 6xhh Chain B Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6xhh A far-red cyanobacteriochrome lineage specific for verdins.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): Y561 F571 W588 D590 P591 Y592 L593 R600 F601 F607 L633 T634 C636 H637 V651 L663 S665
• Binding residue (residue number reindexed from 1): Y41 F51 W68 D70 P71 Y72 L73 R80 F81 F87 L113 T114 C116 H117 V131 L143 S145
• Annotation score: 1

External links

• PDB: RCSB:6xhh, PDBe:6xhh, PDBj:6xhh
• PDBsum: 6xhh
• PubMed: 33106421