Structure of PDB 7f4v Chain cA Binding Site BS12

Receptor Information
>7f4v Chain cA (length=772) Species: 251221 (Gloeobacter violaceus PCC 7421) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVRVLVDNDPVPTSTEKWGKPGWFERNLARGPKTTTWIWDLHALAHDFET
HTSDKEEISRKIFSAHFGHLAVVCVWLSGMFWHGAYFSNFTAWMENPLGL
KPSAQTVWPVFGQEILNDPSTVAKGFEQGGIVITSGLFHLWRAVGFTTTG
QLAAMSIAMLIIAALFLFAGWFHYHKRAPKLEWFQNVESMLNHHLAGLFG
LGSLFWTGHLIHVALPVKAQLDAGIAPAQVNPFAGLDYGLMGQYFPKGFG
PNGGLGAFFTLNWGQFTDFLTFKGGLEPATGALYLTDIAHHHLAIATLFI
IAGHMYRTNWGIGHSIKEMLEAHKGPLTGEGHRGLYEVLTTSWHAQLAIN
LAMAGSITIIVAHHMYAMNPYPYMGTDYATQISLFTHHMWIGGFLIVGAG
AHAAIFMVRDYDPVTNQNNLLDRVLRHRDAIISHLNWVTLFLGFHSFGLY
VHNDTMQALGRPRDMFADFAIPLQPVFAQWIQNIHAAAPGGATAPWVGGT
SPTWYTGALSSAATLQANQVLALANDKISISPIHLGTADFMVHHIFALCI
HVTVLILLKGVLFARSSRLIPDKANLGFRFPCDGPGRGGTCQSSAWDHVF
LGLFWMYNTISVVIFHFSWKMQSDVWGTVDRSTGAVNHIIGNTDVLLGGQ
TVALSQYAASSININGWLRDFLWAQSSAVINSYGGPLSAYGLMFLGAHFI
WAFSLMFLFSGRGYWQELIESIVWAHNKLKVAPAIQPRALSITQGRAVGV
AHYLLGGIATTWAFFLARFLAL
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 chain7f4v Chain cA Residue 811 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f4v Structural basis for the absence of low-energy chlorophylls responsible for photoprotection from a primitive cyanobacterial PSI
Resolution2.04 Å
Binding residue
(original residue number in PDB)		V14 V16 F73 F77 A179 F182 H183 R187 W193
Binding residue
(residue number reindexed from 1)		V4 V6 F63 F67 A169 F172 H173 R177 W183
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:0005886 plasma membrane
GO:0009522 photosystem I
GO:0009579 thylakoid
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7f4v, PDBe:7f4v, PDBj:7f4v
PDBsum7f4v
PubMed
UniProtQ7NFT6|PSAA_GLOVI Photosystem I P700 chlorophyll a apoprotein A1 (Gene Name=psaA)

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