Structure of PDB 6k61 Chain b Binding Site BS15

Receptor Information
>6k61 Chain b (length=740) 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
DKPVALSIVQARVVGLAHFTVGYVLTYAAFLIASTAGKFG
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 chain6k61 Chain b Residue 812 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6k61 Structural and functional insights into the tetrameric photosystem I from heterocyst-forming cyanobacteria.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		I91 W92 D93 H95 F96 N114 V652 W655
Binding residue
(residue number reindexed from 1)		I90 W91 D92 H94 F95 N113 V651 W654
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:6k61, PDBe:6k61, PDBj:6k61
PDBsum6k61
PubMed31595062
UniProtP58565|PSAB1_NOSS1 Photosystem I P700 chlorophyll a apoprotein A2 1 (Gene Name=psaB1)

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