Structure of PDB 6ly5 Chain b Binding Site BS20

Receptor Information
>6ly5 Chain b (length=732) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATKFPKFSQALAQDPATRRIWYGIATAHDLEAHDGMTEENLYQKIFASHF
GHLAIIFLWTAGNLFHVAWQGNFEQWVAKPLKTKPIAHSIWDPHFGESAL
KAFSKGNTYPVNIAFSGVYQWWYTIGFRTNQELYAGSIGLLILSCVLLFA
GWLHLQPKFRPSLSWFKNNESRLNHHLSGLLGVSSLAWTGHLVHVALPAS
RGVHIGWDNFLTTPPHPAGLKPFFTGNWTVYAENPDSATHVYGTSEGAGT
AILTFLGGFHPQTQSLWLSDIAHHQLAIAVIFIVAGHMYRTNFGIGHNMK
EILDAHRPPGGRLGAGHVGLFETITNSLHMQLGLALAALGVATSLTAQHM
YALTPYAYLSKDFTTEAALYTHHQYIAGFLMVGAFAHGAIFFVRDYDPEL
NKNNVLARMLEHKEAIISHLSWASLFLGFHTLGLYIHNDTVVAFGQPEKQ
ILFEPIFAEYIQAASGKAVYEFNVLLSSSSSPATVAGNQVWLPGWLEAIN
NNKNDLFLKIGPGDFLVHHAIALGLHVTALILVKGALDARGSKLMPDKKD
FGYSFPCDGPGRGGTCDISAWDAFYLAMFWMLNTIGWVTFYWHWKHMTIW
GGNPGQFDESSNYIMGWLRDYLWLNSSPLINGYNPFGMNNLSVWAWMFLF
GHLIWATGFMFLISWRGYWQELIETLVWAHERTPLANLIRWRDKPVALSI
VQARLVGLVHFSVGYILTYAAFLIASTSGKFG
Ligand information
Ligand IDCLA
InChIInChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
InChIKeyATNHDLDRLWWWCB-AENOIHSZSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=C(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)CCCC(C)CCCC(C)C)C)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
ACDLabs 12.01O=C(OC)C1C(=O)C2=C(C)C3=CC=4C(CC)=C(C)C5=Cc6c(C=C)c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9
OpenEye OEToolkits 2.0.7CCC1=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@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
FormulaC55 H72 Mg N4 O5
NameCHLOROPHYLL A
ChEMBL
DrugBankDB02133
ZINC
PDB chain6ly5 Chain b Residue 815 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ly5 Structural basis for energy transfer in a huge diatom PSI-FCPI supercomplex.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		H50 F51 W166 R173 H176 H177 L181 L182
Binding residue
(residue number reindexed from 1)		H49 F50 W165 R172 H175 H176 L180 L181
Annotation score1
Enzymatic activity
Enzyme Commision number 1.97.1.12: photosystem I.
Gene Ontology
Molecular Function
GO:0016168 chlorophyll binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0015979 photosynthesis
Cellular Component
GO:0009522 photosystem I
GO:0009579 thylakoid
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ly5, PDBe:6ly5, PDBj:6ly5
PDBsum6ly5
PubMed33033236
UniProtA0A6J4B0E7

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