Structure of PDB 6kmx Chain bB Binding Site BS39

Receptor Information
>6kmx Chain bB (length=727) Species: 1641165 (Halomicronema hongdechloris C2206) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATKFPKFSQDLQRDPTTRRLFYAIATAHDFESHDGMSEENLYQRIFASHF
GHLAIIFLWISGILFHVAWQGNFEQWIQDPLNNSPIAHAIWDAQFGPPAI
AAYTQAGAMNPVDICYSGVYHWWYTIGMRTNNDLFMGSIFLLLLSSVMLY
AGWLHLQPRFRPGLAWFKNAESRLNHHLAGLFGVSSLAWTGHLVHVALPE
SRGQHVGWDNFLSIRPHPEGLAPLFTGNWGAYAQNPDTAEHAFGTAQGAG
SAILTFLGGFHPQTESLWLTDMAHHHLAIAVIFIVAGHMYRTNFGIGHNI
KEMTEALQGGHKGIYDTYNNSLHFQLGWHLACLGVITSLVAQHMYAMPPY
AFMARDYTTMSALYTHHQYIAGFLMIGAFAHGAIFLIRDYDPEANRDNVL
ARMLAHKEAIISHLSWVSLFLGFHTLGLYVHNDCEVALGSPEKQILIEPV
FAQWTQAFHGKALYGINSLLSNPDSVASTAWPNYGNVWLSGWLEAVNNGA
NSLFLTIGPGDLLVHHAIALGLHVTTLILVKGALDARGSKLMPDKKDFGY
SFPCDGPGRGGTCDISAWDAFYLATFWMLNTLGWVTFYWHWKHLSVWSGN
VAQFNESSTYLMGWFRDYLWANSAQLINGYSPAGTNSLAVWAWMFLFGHL
AWAVSFMFLITWRGYWQELIETLMWAHENTPLSFGYPKDKPVALSIVQAR
LVGLTHFTVGYIATYGAFLIASTSSRF
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 chain6kmx Chain bB Residue 833 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kmx Structural basis for the adaptation and function of chlorophyll f in photosystem I.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		F473 H474 L485 W503 W507
Binding residue
(residue number reindexed from 1)		F458 H459 L470 W488 W492
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:0009522 photosystem I
GO:0009579 thylakoid
GO:0016020 membrane
GO:0031676 plasma membrane-derived thylakoid membrane
GO:0042651 thylakoid membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6kmx, PDBe:6kmx, PDBj:6kmx
PDBsum6kmx
PubMed31932639
UniProtA0A1Z3HIL0

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