Structure of PDB 7f4v Chain aB Binding Site BS42

Receptor Information
>7f4v Chain aB (length=725) Species: 251221 (Gloeobacter violaceus PCC 7421) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFPKFSQDLAQDPTTRRIWYGIATAHDFESHDGMTEESLYQKLFATHFG
HLAIIFLWSSGNLFHIAWQGNFEQWVSNPTGVVPIAHAIWDPHFGKGAVE
AFTPEGGAGPVNAAYSGLYYLYYTLGMRFNSDLYQGSIFLMVLATVFLIA
GWLHLQPRFRPSLAWFKNAESRLNHHLSALFGVSSLAFAGHMIHVAIPAA
RGQRVDWSNFLNTLPHPAGLAPFFTGNWGVYADPQAGPPILTFIGGLNPA
TGTLWLTDIAHHHLAIAVIFIIAGHMYRTNFGIGHSIKEILDAHKGPLTG
EGHRGLYDTINNSLHFQLGLALASLGVVTSLVAQHTYALPAYFYMPQDHT
TMAALYTHHQYIAGFLMVGAFAHGAIFFVRDYDPKANENNVLARMLEHKE
ALISHLSWVSLFLGFHTLGLYVHNDVMLAFGRPEDQLLIEPVFAQFVQVQ
SGKIIEGIPALFGGPGVTAPGEFLTGWLGSVNANNSPIFLPIGPGDFLVH
HAIALGLHTTTLILVKGALDARGSKLMPDKKDFGFAFPCDGPGRGGTCDI
SAWDAFYLAVFWMLNTIGWVTFYWHWKWISIWGDNVAQFNASSTYLMGWL
RDYLWANSAPLIGGYSPSGGTNALSVWAWMFLFGHLVWATGFMFLIAWRG
YWQELIETLVWAHERTPLANLVRWKDKPVAMSIVQGRLVGLAHFTIGYIL
TYAAFLIASTAALYPNGPAAFTPAI
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 chain7f4v Chain aB Residue 935 [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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PDB7f4v Structural basis for the absence of low-energy chlorophylls responsible for photoprotection from a primitive cyanobacterial PSI
Resolution2.04 Å
Binding residue
(original residue number in PDB)		Q336 F445 A446 V449 Q450 F491 L492 H502 I505 V572 Y575 W576 K579
Binding residue
(residue number reindexed from 1)		Q334 F443 A444 V447 Q448 F489 L490 H500 I503 V570 Y573 W574 K577
Annotation score1
Enzymatic activity
Enzyme Commision number 1.97.1.12: photosystem I.
Gene Ontology
Molecular Function
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:0005886 plasma membrane
GO:0009522 photosystem I
GO:0009579 thylakoid
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7f4v, PDBe:7f4v, PDBj:7f4v
PDBsum7f4v
PubMed
UniProtQ7NFT5|PSAB_GLOVI Photosystem I P700 chlorophyll a apoprotein A2 (Gene Name=psaB)

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