Structure of PDB 6mgh Chain A Binding Site BS01

Receptor Information

>6mgh Chain A (length=147) Species: 155978 (Acaryochloris marina)

MANLDKMLNTTVTEVRQFLQVDRVCVFQFEEDYSGVVVVEAVDDRWISIL
KTQVRDRYFMETRGEEYSHGRYQAIADIYTANLTECYRDLLTQFQVRAIL
AVPILQGKKLWGLLVAHQLAAPRQWQTWEIDFLKQQAVVVGIAIQQS

Ligand information

• Ligand ID: JRA
• 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/h7-8,13-15,19-20,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-/t19-,20+/m1/s1
• InChIKey: WLDQKQLRZDEERT-YTUMONHESA-N
• SMILES:
  CACTVS 3.385: C[C@@H]1[C@H](C=C)C(/NC1=O)=C/C2=N\C(=C/c3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
  OpenEye OEToolkits 2.0.6: Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
  OpenEye OEToolkits 2.0.6: Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)/C=C\3/C(=C(C(=N3)/C=C\4/[C@H]([C@H](C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
  CACTVS 3.385: C[CH]1[CH](C=C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
• Formula: C33 H36 N4 O6
• Name: 3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
• PDB chain: 6mgh Chain A Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6mgh Smallest near-infrared fluorescent protein evolved from cyanobacteriochrome as versatile tag for spectral multiplexing.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): F27 D56 R57 Y58 F59 Y67 R71 Q73 L83 T84 C86 Y87 H117
• Binding residue (residue number reindexed from 1): F27 D56 R57 Y58 F59 Y67 R71 Q73 L83 T84 C86 Y87 H117
• Annotation score: 1

External links

• PDB: RCSB:6mgh, PDBe:6mgh, PDBj:6mgh
• PDBsum: 6mgh
• PubMed: 30655515