Structure of PDB 8k5o Chain M Binding Site BS06

Receptor Information

>8k5o Chain M (length=318) Species: 1052 (Halorhodospira halochloris)

AEYQNVFTRVQVRGPAEQGLEVPGGSWNRVGRPRFSYLLGKIGDAQVGPI
YLGATGVVASLGFLIFCLMVGFNWLAAVDWSVREVFRQFWWLAVEVPPPE
YGLRIPPFNDGGWFLWGLAICSLSLLMWWARTYIRARALGLGTHVAWAFA
AALWFYFIITIIRPVAIGSWDESLPIGMFAHLDWLVAISERYGNFYYNPF
HMLSIAFCFGSALLFAAHGATILATGRYNSEREIEQITDRGTGSERAALF
WRWTMGFNATMESIHRWGYWMAILVPLVASIGLFLSGTVIESWYEWGLKH
NLVPIYEELSDPARNPAA

Ligand information

• Ligand ID: A1LZM
• InChI: InChI=1S/C55H71N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,19,25,27-30,32,34-35,40,51H,14-18,20-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b31-19+,33-25+,39-13+;/t32-,34?,35?,40?,51-;/m1./s1
• InChIKey: CEXNNVAXOSZTBM-NEIICFFNSA-M
• SMILES:
  OpenEye OEToolkits 2.0.7: C/C=C/1\C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CC/C=C(\C)/CCCC(C)C)C)C)C(=O)C)C
  CACTVS 3.385: COC(=O)[CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC=C(C)CCCC(C)C)[CH](C)C4=CC
  OpenEye OEToolkits 2.0.7: CC=C1C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C)C)C(=O)C)C
  CACTVS 3.385: COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[C@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\C=C(/C)CCCC(C)C)[C@@H](C)\C4=C/C
• Formula: C55 H70 Mg N4 O6
• Name: Trans-Geranyl Bacteriochlorophyll B
• PDB chain: 8k5o Chain M Residue 703

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8k5o Structural insights into the unusual core photocomplex from a triply extremophilic purple bacterium, Halorhodospira halochloris.
• Resolution: 2.42 Å
• Binding residue (original residue number in PDB): F64 C68 L126 F156 L186 I189 S190 F196 Y197 H202 S205 I206 F210 V276 A280 G283 L284
• Binding residue (residue number reindexed from 1): F63 C67 L125 F155 L185 I188 S189 F195 Y196 H201 S204 I205 F209 V275 A279 G282 L283
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0042314 bacteriochlorophyll binding
• GO:0046872 metal ion binding

Biological Process

• GO:0015979 photosynthesis

Cellular Component

• GO:0016020 membrane
• GO:0042717 plasma membrane-derived chromatophore membrane

External links

• PDB: RCSB:8k5o, PDBe:8k5o, PDBj:8k5o
• PDBsum: 8k5o
• PubMed: 38411333
• UniProt: A0A0X8X847