Structure of PDB 6vpv Chain A Binding Site BS17

Receptor Information
>6vpv Chain A (length=741) Species: 2676140 (Cyanobacterium aponinum 0216) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAKVIVDKDPVPTSFEKWGKPGHFDRTLARGPKTTTWIWNLHADAHDFDS
QTSDLEDISRKIFSAHFGHLAVVFVWLSGMYFHGAKFSNYSAWLADPLNI
KPSAQVVWPVVGQDILNADVGGGFHGIQITSGFFQLWRASGITNEYQLYC
TAIGGLVMAGLMLFAGWFHYHKAAPKLEWFQNVESMMNHHLAGLLGLGSL
GWAGHQIHVSLPINKLLDAGVAPNEIPLPHEFILDPAKMAELYPSFAQGL
TPFFTLNWGVYSDFLTFKGGLNPVTGGLWLSDTAHHHLAIAVLFIIAGHM
YRTNWGIGHNMKEILEGHKGPFTGEGHKGLYEILTTSWHAQLAINLALLG
SLTIIVAQHMYAMPPYPYLATDYGTQLSIFTHHMWIGGFLIVGAGAHASI
FMVRDYDPAKNVNNLLDRVLRHRDAIISHLNWVCIWLGFHSFGLYIHNDT
MRALGRPQDMFSDSAIQLQPVFAQWIQGLHAAAAGATAPFASAGVSPVFG
GEVVAVGGKVAMMPITLGTADFMVHHIHAFTIHVTVLILLKGVLYSRSSR
LIPDKAELGFRFPCDGPGRGGTCQVSGWDHVFLGLFWMYNSLSIVIFHFS
WKMQSDVWGTVLPDGSVSHITGGNFAQSAITINGWLRDFLWAQAANVINS
YGSALSAYGIMFLAGHFVFAFSLMFLFSGRGYWQELIESIVWAHNKLKLA
PAIQPRALSIVQGRAVGVAHYLLGGIVTTWAFFLCRILSVG
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 chain6vpv Chain A Residue 817 [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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PDB6vpv The structure of photosystem I from a high-light tolerant Cyanobacteria.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		W268 S272 L275 H295 L298 A299 V302 F500
Binding residue
(residue number reindexed from 1)		W258 S262 L265 H285 L288 A289 V292 F490
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:6vpv, PDBe:6vpv, PDBj:6vpv
PDBsum6vpv
PubMed34435952
UniProtK9Z0B2

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