Structure of PDB 6fos Chain A Binding Site BS01

Receptor Information
>6fos Chain A (length=740) Species: 280699 (Cyanidioschyzon merolae strain 10D) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKVVVDRDVVPTSFEKWAKPGHFSRSLAKGPKTTTWIWNLHADAHDFDSH
TSSLEEVSRKIFSAHFGQLAIIFIWLSGMYFHGARFSNYVAWLSNPTGIK
PSAQVVWPIVGQQILNADVGGGMQGIQITSGLFQLWRASGIVNELQLYVT
ALGGLGMAGLMIFAGWFHYHKAAPKLEWFQNVESMLNHHLAGLLGLGSLS
WAGHQIHVSLPINKLLDAGVAPSSIPLPHEFILNRNLMAELYPSFQQGLV
PFFTLNWKQYSDILTFKGGLSPVTGGLWLTDVAHHHLAIAVLFLVAGHMY
RTNWGIGHSIKQILEAHKGPLTGEGHKGLYEILTTSWHANLAINLAMLGS
LSIIVAHHMYAMPPYPYLATDYPTQLSLFTHHMWIGGFCIVGAGAHAAIY
MVRDYSPTVNFNNVLDRMIRHRDAIISHLNWVCIFLGMHSFGLYIHNDTM
RALGRAQDMFSDTAIQLQPVFAQWIQQIHTLAPGNTAVNALATASYAFGA
DTVTVGSKIAMMPIKLGTADFMVHHIHAFTIHVTTLILLKGVLYARNSRL
IPDKANLGFRFPCDGPGRGGTCQVSAWDHVFLGLFWMYNALSIVIFHFSW
KMQSDVWGTVTSNGAISHITGGNFAQSAITINGWLRDFLWAQASQVIQSY
GSSLSAYGLMFLGAHFVWAFSLMFLFSGRGYWQELIESIVWAHNKLKVAP
AIAPRALSITQGRAVGVAHYLLGGIATTWAFFLARIIAVG
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 chain6fos Chain A Residue 1011 [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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PDB6fos Structure and function of photosystem I in Cyanidioschyzon merolae.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		Y596 N597 I601 F604 L647 Q650 F669 H673 W676 G732 T735 T736 F739
Binding residue
(residue number reindexed from 1)		Y588 N589 I593 F596 L639 Q642 F661 H665 W668 G724 T727 T728 F731
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:6fos, PDBe:6fos, PDBj:6fos
PDBsum6fos
PubMed29582227
UniProtQ85FY7|PSAA_CYAM1 Photosystem I P700 chlorophyll a apoprotein A1 (Gene Name=psaA)

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