Structure of PDB 7qco Chain E Binding Site BS01

Receptor Information
>7qco Chain E (length=728) Species: 1378066 (Chroococcidiopsis sp. TS-821) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFEKWGQPGHFDRTLAKGPKTTTWIWNLHALAHDFDTHTSDLEDISRKIF
AAHFGQLAVIFLWLSGMEFHGARFSNYEAWLSDPIGIKPSAQVVWPIVGQ
DILNADVGGGFHGIQITSGLFQVWRAAGFTNSFQLYVTAIGGLVAAALML
FAGWFHYHKRAPKLEWFQNAESMLNHHLAGLLGLGCLSWAGHQIHVALPV
NKLLDAGVAPKDIPLPHEFILNNSLMAELYPSFAKGLTPFWTLNWGQYAD
FLTFKGGLNPVTGGLWLTDTAHHHLALAVLFIVAGHMYRTNWGIGHSIKE
ILENHKGPFTGDGHKGLYENMTTSWHAQLGTNLAMLGSLTIIVAHHMYAM
PPYPYLATDYATALSIFTHHMWIGGFLIVGGAAHATIFMVRDYDPAVNQN
NVLDRVIRHRDAIISHLNWVCMFLGFHSFGLYIHNDTMQALGRPQDMFSD
TAIQLQPVFAQFVQNIHTLAPGSTAPNALEPVSYAFGGGVVAVGGKIAMM
PIALGTADFMIHHIHAFQIHVTVLILLKGFLFARNSRLIPDKANLGFRFP
CDGPGRGGTCQVSGWDHVFLGLFWMFNTIAIAVYHFSWKMQSDVWGTIDP
DGTIAHITGGNFAMSANTINGWLRDYQWAQAAQVIQSYGSALSAYGLLFL
GAHFVWAFSLMFLFSGRGYWQELIESIVWAHNKLKVAPTIQPRALSIIQG
RAVGVAHYLLGAIVTIWAFFEARIISVG
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 chain7qco Chain E Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7qco Cryo-EM structure of a tetrameric photosystem I from Chroococcidiopsis TS-821, a thermophilic, unicellular, non-heterocyst-forming cyanobacterium.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		Y608 Q651 H677 W680 Y732 T739 I740 F743
Binding residue
(residue number reindexed from 1)		Y584 Q627 H653 W656 Y708 T715 I716 F719
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:7qco, PDBe:7qco, PDBj:7qco
PDBsum7qco
PubMed35059628
UniProtA0A2S6VGM5

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