Structure of PDB 8gwa Chain A Binding Site BS12

Receptor Information

>8gwa Chain A (length=667) Species: 194439 (Chlorobaculum tepidum TLS)

DAAKMRRFLFQRTETRSTKWYQIFDTEKLDDEQVVGGHLALLGVLGFIMG
IYYISGIQVFPWGAPGFHDNWFYLTIKPRMVSLGIDTYSTKTADLEAAGA
RLLGWAAFHFLVGSVLIFGGWRHWTHNLTNPFTGRCGNFRDFRFLGKFGD
VVFNGTSAKSYKEALGPHAVYMSLLFLGWGIVMWAILGFAPIPDFQTINS
ETFMSFVFAVIFFALGIYWWNNPPNAAIHLNDDMKAAFSVHLTAIGYINI
ALGCIAFVAFQQPSFAPYYKELDKLVFYLYGEPFNRVSFNFVEQGGKVIS
GAKEFADFPAYAILPKSGEAFGMARVVTNLIVFNHIICGVLYVFAGVYHG
GQYLLKIQLNGMYNQIKSIWITKGRDQEVQVKILGTVMALCFATMLSVYA
VIVWNTICELNIFGTNITMSFYWLKPLPIFQWMFADPSINDWVMAHVITA
GSLFSLIALVRIAFFAHTSPLWDDLGLKKNSYSFPCLGPVYGGTCGVSIQ
DQLWFAMLWGIKGLSAVCWYIDGAWIASMMYGVPAADAKAWDSIAHLHHH
YTSGIFYYFWTETVTIFSSSHLSTILMIGHLVWFISFAVWFEDRGSRLEG
ADIQTRTIRWLGKKFLNRDVNFRFPVLTISDSKLAGTFLYFGGTFMLVFL
FLANGFYQTNSPLPPPV

Ligand information

• Ligand ID: BCL
• InChI: InChI=1S/C55H75N4O6.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;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1
• InChIKey: DSJXIQQMORJERS-AGGZHOMASA-M
• SMILES:
  OpenEye OEToolkits 2.0.7: CC[C@@H]1[C@H](C2=CC3=C(C(=C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C
  CACTVS 3.385: [Mg++].CC[CH]1[CH](C)C2=Cc3[n-]c(C=C4N=C([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[CH]5C(=O)OC)C)c(C)c3C(C)=O
  CACTVS 3.385: [Mg++].CC[C@@H]1[C@@H](C)C2=Cc3[n-]c(C=C4N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[C@@H]5C(=O)OC)C)c(C)c3C(C)=O
  OpenEye OEToolkits 2.0.7: CCC1C(C2=CC3=C(C(=C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C
• Formula: C55 H74 Mg N4 O6
• Name: BACTERIOCHLOROPHYLL A
• DrugBank: DB01853
• PDB chain: 8gwa Chain A Residue 812

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8gwa Cryo-electron microscopy structure of the intact photosynthetic light-harvesting antenna-reaction center complex from a green sulfur bacterium.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): Y62 Q63 F65 D66 K276 F279 Y383 A386 Y389 H390 Q393 W545 M548
• Binding residue (residue number reindexed from 1): Y21 Q22 F24 D25 K235 F238 Y342 A345 Y348 H349 Q352 W504 M507
• Annotation score: 4

Gene Ontology

Biological Process

• GO:0015979 photosynthesis

Cellular Component

• GO:0009579 thylakoid
• GO:0016020 membrane

External links

• PDB: RCSB:8gwa, PDBe:8gwa, PDBj:8gwa
• PDBsum: 8gwa
• PubMed: 36125941
• UniProt: Q8KAY0