Structure of PDB 6jeo Chain cB Binding Site BS20

Receptor Information
>6jeo Chain cB (length=739) Species: 103690 (Nostoc sp. PCC 7120 = FACHB-418) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATKFPKFSQDLAQDPTTRRIWYAMAMGNDFESHDGMTEENLYQKIFATHF
GHLAIIFLWASSLLFHVAWQGNFEQWIKDPLHVRPIAHAIWDPHFGKPAI
EAFTQAGANGPVNIAYSGVYHWWYTIGMRTNTELYTGSVFLLLFASLFLF
AGWLHLQPKFRPSLAWFKSAESRLNHHLAGLFGVSSLAWAGHLIHVAIPE
SRGQHVGWDNFLSTAPHPAGLQPFFTGNWGVYAQNPDTAGHIFSTSQGAG
TAILTFLGGFHPQTESLWLTDMAHHHLAIAVLFIVAGHMYRTNFGIGHSI
KEMMNAKTFFGKPVEGPFNMPHQGIYDTYNNSLHFQLGWHLACLGVVTSW
VAQHMYSLPSYAFIAKDYTTQAALYTHHQYIAIFLMVGAFAHGAIFLVRD
YDPEQNKGNVLERVLQHKEAIISHLSWVSLFLGFHTLGLYVHNDVVVAFG
TPEKQILIEPVFAQFIQAAHGKVLYGLDTLLSNPDSVAYTAYPNYANVWL
PGWLDAINSGTNSLFLTIGPGDFLVHHAIALGLHTTTLILVKGALDARGS
KLMPDKKDFGYAFPCDGPGRGGTCDISAWDSFYLSLFWALNTVGWVTFYW
HWKHLGIWQGNVAQFNENSTYLMGWFRDYLWANSAQLINGYNPYGVNNLS
VWAWMFLFGHLVWATGFMFLISWRGYWQELIETLVWAHERTPIANLVRWK
DKPVALSIVQARVVGLAHFTVGYVLTYAAFLIASTAGKF
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 chain6jeo Chain cB Residue 813 [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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PDB6jeo Structure of a cyanobacterial photosystem I tetramer revealed by cryo-electron microscopy.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		H50 F51 W123 W167 R174 H177 H178 L182
Binding residue
(residue number reindexed from 1)		H49 F50 W122 W166 R173 H176 H177 L181
Annotation score1
Enzymatic activity
Enzyme Commision number 1.97.1.12: photosystem I.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0009055 electron transfer activity
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
GO:0031676 plasma membrane-derived thylakoid membrane
GO:0042651 thylakoid membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6jeo, PDBe:6jeo, PDBj:6jeo
PDBsum6jeo
PubMed31666526
UniProtP58565|PSAB1_NOSS1 Photosystem I P700 chlorophyll a apoprotein A2 1 (Gene Name=psaB1)

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