Structure of PDB 6yxr Chain A Binding Site BS01

Receptor Information
>6yxr Chain A (length=739) Species: 3046 (Dunaliella salina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKIAVDRNPVETNFEKWAKPGHFSRALAKGPNTTTWIWNLHADAHDFDNH
TSDLEEISRKVFSAHFGQLGIILIWLSGMYFHGARFSNYEGWLSDPTHIK
PSAQVVWPIVGQEILNGDVGGGFQGIQITSGFFQLWRASGITSELQLYST
AIGGLVLAAACFFAGWFHYHKAAPKLEWFQNVESMLNHHLAGLLGLGSLA
WAGHQIHVSLPVNKLLDAGVDPKEIPLPHEFLLNQSIIADLYPSFSKGLA
PFFTLNWAEYSDFLTFKGGLNPVTGGLWLSDTAHHHLAIAVLFLVAGHQY
RTNWGIGHSIKDILESHKGPFTGNGHAGLYEILTTSWHAQLAINLALFGS
LSIIVAHHMYAMPPYPYLATDYGTQLSLFTHHMWIGGFCVVGAGAHAAIF
MVRDYDPTNNYNNLLDRVIRHRDAIISHLNWVSIFLGFHSFGLYIHNDTM
SALGRPQDMFSDTAIQLQPVFAQWIQNTHFTAPQLTAPNALAATSLTWGG
DVVAVGGKVAMMPIALGTSDFLVHHIHAFTIHVTVLILLKGVLFARSSRL
IPDKANLGFRFPCDGPGRGGTCQVSAWDHVFLGLFWMYNSLSIVIFHFSW
KMQSDVWGTVTDSGVSHITGGNFAQSANTINGWLRDFLWAQSSQVIQSYG
SALSAYGLMFLGAHFVWAFSLMFLFSGRGYWQELIESIVWAHNKLRVAPS
IQPRALSITQGRAVGVAHYLLGGIATTWSFFLARIIAVG
Ligand information
Ligand IDCL0
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;+4/p-1/b34-26+;/t32-,33-,37+,41+,51+;/m1./s1
InChIKeyVIQFHHZSLDFWDU-DVXFRRMCSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)[C@@H](C(=O)c8c7C)C(=O)OC)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C
OpenEye OEToolkits 1.7.6CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@@+]5[Mg]47[N@]8C(=CC1=[N@@+]27)C(=C9C(=O)[C@@H](C(=O)OC)C6=C89)C)c(C)c3C=C
FormulaC55 H72 Mg N4 O5
NameCHLOROPHYLL A ISOMER
ChEMBL
DrugBank
ZINC
PDB chain6yxr 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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PDB6yxr Structure and energy transfer pathways of the Dunaliella Salina photosystem I supercomplex.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		I538 Y600 N601 I605 F608 S654 I658 F672 H676 W679 T738 F742
Binding residue
(residue number reindexed from 1)		I526 Y588 N589 I593 F596 S642 I646 F660 H664 W667 T726 F730
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6yxr, PDBe:6yxr, PDBj:6yxr
PDBsum6yxr
PubMed32569661
UniProtD0FXV2

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