Structure of PDB 6ijo Chain B Binding Site BS31

Receptor Information
>6ijo Chain B (length=731) Species: 3055 (Chlamydomonas reinhardtii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLFPKFSQGLAQDPTTRRIWYGLAMAHDFESHDGMTEENLYQKIFASHFG
QLSIIFLWTSGNLFHVAWQGNFEQWVTDPVHIRPIAHAIWDPHFGQPAVE
AFTRGGASGPVNISTSGVYQWWYTIGMRTNQDLYVGSVFLALVSAIFLFA
GWLHLQPNFQPSLSWFKDAESRLNHHLSGLFGVSSLAWTGHLVHVAIPES
RGQHVGWDNFLSVLPHPQGLTPFFTGNWAAYAQSPDTASHVFGTAQGSGQ
AILTFLGGFHPQTQSLWLTDMAHHHLAIAVIFIVAGHMYRTNFGIGHRMQ
AILEAHTPPSGSLGAGHKGLFDTVNNSLHFQLGLALASVGTITSLVAQHM
YSLPPYAFQAIDFTTQAALYTHHQYIAGFIMCGAFAHGAIFFIRDYDPEQ
NKGNVLARMLDHKEALISHLSWVSLFLGFHTLGLYVHNDVMQAFGTPEKQ
ILIEPVFAQWIQAAHGKALYGFDFLLSSKTSAAFANGQSLWLPGWLDAIN
NNQNSLFLTIGPGDFLVHHAIALGLHTTTLILVKGALDARGSKLMPDKKD
FGYSFPCDGPGRGGTCDISAYDAFYLAVFWMLNTIGWVTFYWHWKHLTLW
QGNVAQFDESSTYLMGWLRDYLWLNSSQLINGYNPFGMNSLSVWAWTFLF
GHLIYATGFMFLISWRGYWQELIETLVWAHEKTPLANLVYWKDKPVALSI
VQARLVGLAHFSVGYIFTYAAFLIASTSGRF
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 chain6ijo Chain B Residue 825 [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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PDB6ijo Antenna arrangement and energy transfer pathways of a green algal photosystem-I-LHCI supercomplex.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		S347 L348 Q351 M384 F388 L528 T532
Binding residue
(residue number reindexed from 1)		S344 L345 Q348 M381 F385 L525 T529
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:6ijo, PDBe:6ijo, PDBj:6ijo
PDBsum6ijo
PubMed30850819
UniProtP09144|PSAB_CHLRE Photosystem I P700 chlorophyll a apoprotein A2 (Gene Name=psaB)

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