Structure of PDB 6xhg Chain A Binding Site BS01

Receptor Information

>6xhg Chain A (length=177) Species: 1487953 ([Leptolyngbya] sp. JSC-1)

QALNRVITKIRQVSDLESIFSTTTQEVRRLFGIERVTIYKFREDYFGDFI
TESEAGGWRKLVGSGWEDPYLNEHQGGRFQQNQPFVVDDIYLGETIWEEG
KFNLQKPKRPLTDCHIEALESFEVKSCAVVAIFQGQKLWGLLSAFQNSAP
RHWDEAEVQLLMRVADQLGVAIQQAEY

Ligand information

• Ligand ID: BVX
• InChI: InChI=1S/C33H36N4O6/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/h8,13-15,35H,2,7,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13?,27-14-,28-15-
• InChIKey: OFLCQIQWTPZPJY-IRCLPSFSSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C
  CACTVS 3.385: CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
  OpenEye OEToolkits 2.0.7: CCC\1=C(C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C
  CACTVS 3.385: CCC1=C(C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
• Formula: C33 H36 N4 O6
• Name: 3-[2-[(~{Z})-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid;
  Biliverdine IX alpha, bound form
• PDB chain: 6xhg Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6xhg A far-red cyanobacteriochrome lineage specific for verdins.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): Y561 F571 W588 D590 P591 Y592 R600 F601 F607 T634 C636 H637 V651 L663 S665
• Binding residue (residue number reindexed from 1): Y39 F49 W66 D68 P69 Y70 R78 F79 F85 T112 C114 H115 V129 L141 S143
• Annotation score: 1

External links

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