Structure of PDB 6pgk Chain Y Binding Site BS29
Receptor Information
>6pgk Chain Y (length=741) Species:
197221
(Thermosynechococcus vestitus BP-1) [
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VRVVVDNDPVPTSFEKWAKPGHFDRTLARGPQTTTWIWNLHALAHDFDTH
TSDLEDISRKIFSAHFGHLAVVFIWLSGMYFHGAKFSNYEAWLADPTGIK
PSAQVVWPIVGQGILNGDVGGGFHGIQITSGLFQLWRASGITNEFQLYCT
AIGGLVMAGLMLFAGWFHYHKRAPKLEWFQNVESMLNHHLAGLLGLGSLA
WAGHQIHVSLPINKLLDAGVAAKDIPLPHEFILNPSLMAELYPKVDWGFF
SPFFTFNWAAYSDFLTFNGGLNPVTGGLWLSDTAHHHLAIAVLFIIAGHM
YRTNWGIGHSLKEILEAHKGPFTGAGHKGLYEVLTTSWHAQLAINLAMMG
SLSIIVAQHMYAMPPYPYLATDYPTQLSLFTHHMWIGGFLVVGGAAHGAI
FMVRDYDPAMNQNNVLDRVLRHRDAIISHLNWVCIFLGFHSFGLYVHNDT
MRAFGRPQDMFSDTGIQLQPVFAQWVQNLHTLAPGGTAPNAAATASVAFG
GDVVAVGGKVAMMPIVLGTADFMVHHIHAFTIHVTVLILLKGVLFARSSR
LIPDKANLGFRFPCDGPGRGGTCQVSGWDHVFLGLFWMYNCISVVIFHFS
WKMQSDVWGTVAPDGTVSHITGGNFAQSAITINGWLRDFLWAQASQVIGS
YGSALSAYGLLFLGAHFIWAFSLMFLFSGRGYWQELIESIVWAHNKLKVA
PAIQPRALSIIQGRAVGVAHYLLGGIATTWAFFLARIISVG
Ligand information
Ligand ID
CLA
InChI
InChI=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
InChIKey
ATNHDLDRLWWWCB-AENOIHSZSA-M
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
CCC1=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 3.385
CCC1=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 12.01
O=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 2.0.7
CCC1=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 3.385
CCC1=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
Formula
C55 H72 Mg N4 O5
Name
CHLOROPHYLL A
ChEMBL
DrugBank
DB02133
ZINC
PDB chain
6pgk Chain Y Residue 829 [
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Receptor-Ligand Complex Structure
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PDB
6pgk
Membrane protein megahertz crystallography at the European XFEL.
Resolution
2.9 Å
Binding residue
(original residue number in PDB)
G142 L146 M363 S367 Y380 H396 H397 I400
Binding residue
(residue number reindexed from 1)
G131 L135 M349 S353 Y366 H382 H383 I386
Annotation score
1
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
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:6pgk
,
PDBe:6pgk
,
PDBj:6pgk
PDBsum
6pgk
PubMed
31685819
UniProt
P0A405
|PSAA_THEVB Photosystem I P700 chlorophyll a apoprotein A1 (Gene Name=psaA)
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