Structure of PDB 6kmw Chain bB Binding Site BS42

Receptor Information
>6kmw Chain bB (length=740) Species: 1641165 (Halomicronema hongdechloris C2206) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATKFPKFSQDLASDPTTRRIWYGIATAHDFESHDGMTEENLYQKIFASHF
GHLAIIFLWTSGNLFHVAWQGNFQQWVKDPLNISPIAHAIWDPQFGQSAV
EAFSQAGANYPVDIAYSGVYHWWYTIGMRTAGDLYGGALFLMIMAAVFLF
AGWLHLQPRFRPSLAWFKNAESRMNHHLAGLFGVSSLAWAGHLIHVAIPE
SRGQHVGWDNFLFTPPHPAGLTPFFTGNWGVYAQNPDTASHVFGSSTGAG
SAILTFLGGFHPQTESLWLTDMAHHHLAIAVLFIVAGHMYRTNFGIGHNM
KEIMNAHNPPQGTPFGGMIGEGHKGMYDTYNNSLHFQLGWHLACLGVITS
LVAQHMYSLPPYAFLAKSYTTQAALYTHHQYIAGFIMVGAFAHGAIFLIR
DYDPASNSNNVLDRVLQHKEAIISHLSWVSLFLGFHTLGLYVHNDVMVAF
GTPEKQILVEPVFAQWIQAAHGKLLYGFDTLLSNPGSIASTAWPNYGNVW
LSGWLDAINSGDNSLFLTIGPGDFLVHHAIALGLHTTTLILVKGALDARG
SKLMPDKKDFGYSFPCDGPGRGGTCDISAWDAFYLAVFWMLNTIGWVTFY
WHWKHLAIWQGNVAQFNESSTYLMGWLRDYLWLNSSQLINGYNPYGMNNL
AVWAWMFLLGHLVWATGFMFLISWRGYWQELIETLVWAHERTPLANLVRW
KDKPVALSIVQARLVGLAHFSVGYIITYAAFLIASTSSRF
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 chain6kmw Chain bB Residue 837 [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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PDB6kmw Structural basis for the adaptation and function of chlorophyll f in photosystem I.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Q355 A465 I468 Q469 F517 L518 H528 V598 Y601 W602
Binding residue
(residue number reindexed from 1)		Q354 A464 I467 Q468 F516 L517 H527 V597 Y600 W601
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:6kmw, PDBe:6kmw, PDBj:6kmw
PDBsum6kmw
PubMed31932639
UniProtA0A1Z3HRY4

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