Structure of PDB 8gwa Chain 4 Binding Site BS01

Receptor Information
>8gwa Chain 4 (length=362) Species: 194439 (Chlorobaculum tepidum TLS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSNDVTTAHSDYEIVLEGGSSSWGKVKARAKVNAPPASPLLPADCDVKLN
VKPLDPAKGFVRISAVFESIVDSTKNKLTIEADIANETKERRISVGEGMV
SVGDFSHTFSFEGSVVNLFYYRSDAVRRNVPNPIYMQGRQFHDILMKVPL
DNNDLIDTWEGTVKAIGSTGAFNDWIRDFWFIGPAFTALNEGGQRISRIE
VNGLNTESGPKGPVGVSRWRFSHGGSGMVDSISRWAELFPSDKLNRPAQV
EAGFRSDSQGIEVKVDGEFPGVSVDAGGGLRRILNHPLIPLVHHGMVGKF
NNFNVDAQLKVVLPKGYKIRYAAPQYRSQNLEEYRWSGGAYARWVEHVCK
GGVGQFEILYAQ
Ligand information
Ligand IDBCL
InChIInChI=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
InChIKeyDSJXIQQMORJERS-AGGZHOMASA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[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 2.0.7CCC1C(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
FormulaC55 H74 Mg N4 O6
NameBACTERIOCHLOROPHYLL A
ChEMBL
DrugBankDB01853
ZINC
PDB chain8gwa Chain 4 Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8gwa Cryo-electron microscopy structure of the intact photosynthetic light-harvesting antenna-reaction center complex from a green sulfur bacterium.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		V106 F109 H111 F113 V152 L159 T162 W163 T166 I180 F183 W184 S221 W223
Binding residue
(residue number reindexed from 1)		V102 F105 H107 F109 V148 L155 T158 W159 T162 I176 F179 W180 S217 W219
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042314 bacteriochlorophyll binding
GO:0046872 metal ion binding
Biological Process
GO:0015979 photosynthesis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8gwa, PDBe:8gwa, PDBj:8gwa
PDBsum8gwa
PubMed36125941
UniProtQ46393|BCPA_CHLTE Bacteriochlorophyll a protein (Gene Name=fmoA)

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