Structure of PDB 7zqd Chain B2 Binding Site BS02

Receptor Information
>7zqd Chain B2 (length=733) Species: 3055 (Chlamydomonas reinhardtii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKLFPKFSQGLAQDPTTRRIWYGLAMAHDFESHDGMTEENLYQKIFASHF
GQLSIIFLWTSGNLFHVAWQGNFEQWVTDPVHIRPIAHAIWDPHFGQPAV
EAFTRGGASGPVNISTSGVYQWWYTIGMRTNQDLYVGSVFLALVSAIFLF
AGWLHLQPNFQPSLSWFKDAESRLNHHLSGLFGVSSLAWTGHLVHVAIPE
SRGQHVGWDNFLSVLPHPQGLTPFFTGNWAAYAQSPDTASHVFGTAQGSG
QAILTFLGGFHPQTQSLWLTDMAHHHLAIAVIFIVAGHMYRTNFGIGHRM
QAILEAHTPPSGSLGAGHKGLFDTVNNSLHFQLGLALASVGTITSLVAQH
MYSLPPYAFQAIDFTTQAALYTHHQYIAGFIMCGAFAHGAIFFIRDYDPE
QNKGNVLARMLDHKEALISHLSWVSLFLGFHTLGLYVHNDVMQAFGTPEK
QILIEPVFAQWIQAAHGKALYGFDFLLSSKTSAAFANGQSLWLPGWLDAI
NNNQNSLFLTIGPGDFLVHHAIALGLHTTTLILVKGALDARGSKLMPDKK
DFGYSFPCDGPGRGGTCDISAYDAFYLAVFWMLNTIGWVTFYWHWKHLTL
WQGNVAQFDESSTYLMGWLRDYLWLNSSQLINGYNPFGMNSLSVWAWTFL
FGHLIYATGFMFLISWRGYWQELIETLVWAHEKTPLANLVYWKDKPVALS
IVQARLVGLAHFSVGYIFTYAAFLIASTSGRFG
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 chain7zqd Chain A2 Residue 802 [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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PDB7zqd Algal photosystem I dimer and high-resolution model of PSI-plastocyanin complex.
Resolution2.97 Å
Binding residue
(original residue number in PDB)		S427 L428 G431 F432 L435 I534 F582 W583
Binding residue
(residue number reindexed from 1)		S425 L426 G429 F430 L433 I532 F580 W581
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:7zqd, PDBe:7zqd, PDBj:7zqd
PDBsum7zqd
PubMed36229605
UniProtP09144|PSAB_CHLRE Photosystem I P700 chlorophyll a apoprotein A2 (Gene Name=psaB)

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