Structure of PDB 3lw5 Chain A Binding Site BS16

Receptor Information
>3lw5 Chain A (length=730) Species: 3888 (Pisum sativum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVDRDPIKTSFEQWAKPGHFSRTIAKGPDTTTWIWNLHADAHDFDSHTSD
LEEISRKVFSAHFGQLSIIFLWLSGMYFHGARFSNYEAWLNDPTHIGPSA
QVVWPIVGQEILNGDVGGGFRGIQITSGFFQIWRASGITSELQLYCTAIG
ALVFAGLMLFAGWFHYHKAAPKLAWFQDVESMLNHHLAGLLGLGSLSWAR
HQVHVSLPINQFLNAGVDPKEIPLPHEFILNRDLLAQLYPSFAEGATPFF
TLNWSKYADFLTFRGGLDPLTGGLWLTDIAHHHLAIAILFLIAGHMYRIK
DILEAHKGPFTGQGHKGLYEILTTSWHAQLSINLAMLGSLTIVVAQHMYS
MPPYPYLATDYATQLSLFTHHMWIGGFLIVGAAAHAAIFMVRDYDPTTRY
NDLLDRVLRHRDAIISHLNWVCIFLGFHSFGLYIHNDTMSALGRPQDMFS
DTAIQLQPVFAQWIQNTHALAPGTTAPGATASTSLTWGGGDLVAVGNKVA
LLPIPLGTADFLVHHIHAFTIHVTVLILLKGVLFARSSRLIPDKANLGFR
FPCDGPGRGGTCQVSAWDHVFLGLFWMYNSISVVIFHFSWKMQSDVWGTI
NDQGVVTHITAGNFAQSSITINGWLRDFLWAQASQVIQSYGSSLSAYGLF
FLGAHFVWAFSLMFLFSGRGYWQELIESIVWAHNKLKVAPATQPRALSIV
QGRAVGVTHYLLGGIATTWAFFLARIIAVG
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 chain3lw5 Chain A Residue 1117 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lw5 Structure determination and improved model of plant photosystem I
Resolution3.3 Å
Binding residue
(original residue number in PDB)		G214 S215 W218 H302 H303 L368 V372 P381
Binding residue
(residue number reindexed from 1)		G194 S195 W198 H282 H283 L340 V344 P353
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:0009507 chloroplast
GO:0009522 photosystem I
GO:0009535 chloroplast thylakoid membrane
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:3lw5, PDBe:3lw5, PDBj:3lw5
PDBsum3lw5
PubMed19923216
UniProtP05310|PSAA_PEA Photosystem I P700 chlorophyll a apoprotein A1 (Gene Name=psaA)

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