Structure of PDB 7f4v Chain cA Binding Site BS31

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 830 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		H52 A53 H56 D57 L357 L361 F404 G408 A411 H412 I415 R419 R589 W606
Binding residue
(residue number reindexed from 1)		H42 A43 H46 D47 L347 L351 F394 G398 A401 H402 I405 R409 R579 W596
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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)

[Back to BioLiP]