Structure of PDB 6tcl Chain B Binding Site BS21

Receptor Information
>6tcl Chain B (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]
TKFPKFSQDLAQDPTTRRIWYAMAMGNDFESHDGMTEENLYQKIFATHFG
HLAIIFLWASSLLFHVAWQGNFEQWIKDPLHVRPIAHAIWDPHFGKPAIE
AFTQAGANGPVNIAYSGVYHWWYTIGMRTNTELYTGSVFLLLFASLFLFA
GWLHLQPKFRPSLAWFKSAESRLNHHLAGLFGVSSLAWAGHLIHVAIPES
RGQHVGWDNFLSTAPHPAGLQPFFTGNWGVYAQNPDTAGHIFSTSQGAGT
AILTFLGGFHPQTESLWLTDMAHHHLAIAVLFIVAGHMYRTNFGIGHSIK
EMMNAKTFFGKPVEGPFNMPHQGIYDTYNNSLHFQLGWHLACLGVVTSWV
AQHMYSLPSYAFIAKDYTTQAALYTHHQYIAIFLMVGAFAHGAIFLVRDY
DPEQNKGNVLERVLQHKEAIISHLSWVSLFLGFHTLGLYVHNDVVVAFGT
PEKQILIEPVFAQFIQAAHGKVLYGLDTLLSNPDSVAYTAYPNYANVWLP
GWLDAINSGTNSLFLTIGPGDFLVHHAIALGLHTTTLILVKGALDARGSK
LMPDKKDFGYAFPCDGPGRGGTCDISAWDSFYLSLFWALNTVGWVTFYWH
WKHLGIWQGNVAQFNENSTYLMGWFRDYLWANSAQLINGYNPYGVNNLSV
WAWMFLFGHLVWATGFMFLISWRGYWQELIETLVWAHERTPIANLVRWKD
KPVALSIVQARVVGLAHFTVGYVLTYAAFLIASTAGKFG
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 chain6tcl Chain B Residue 817 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tcl Distinct structural modulation of photosystem I and lipid environment stabilizes its tetrameric assembly.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		N176 H177 H289 T293 F295
Binding residue
(residue number reindexed from 1)		N174 H175 H287 T291 F293
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:6tcl, PDBe:6tcl, PDBj:6tcl
PDBsum6tcl
PubMed32170279
UniProtP58565|PSAB1_NOSS1 Photosystem I P700 chlorophyll a apoprotein A2 1 (Gene Name=psaB1)

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