Structure of PDB 6kig Chain B Binding Site BS42

Receptor Information
>6kig Chain B (length=733) Species: 1140 (Synechococcus elongatus PCC 7942 = FACHB-805) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATKFPKFSQDLAQDPTTRRIWYGIATAHDFESHDGMTEENLYQKIFASHF
GHLAIIFLWVSGNLFHVAWQGNFEQWSQDPLHVRPIAHAIWDPHFGQGAI
DAFTQAGASSPVNVAYSGVYHWWYTIGMRTNGDLYQGSIFLLILSALFLF
AGWLHLQPKFRPSLSWFKNAESRLNHHLAGLFGFSSLAWTGHLVHVAIPE
ARGQHVGWDNFLSTLPHPAGLAPFFTGNWSVYAENPDTASHAFGTAEGAG
TAILTFLGGFHPQTEALWLTDIAHHHLAIAVIFIIAGHMYRTNFGIGHSI
KEILEAHKPPAGGLGAGHKGLYETLNNSLHFQLALALASLGVVTSLVAQH
MYSMPPYAFIAKDYTTMAALYTHHQYIATFIMCGAFAHGAIFLIRDYDPE
ANKNNVLARVLEHKEAIISHLSWVSLFLGFHTLGLYVHNDVVVAFGTPEK
QILIEPVFAQFVQAASGKALYGFNVLLANADSAATAASLGTYLPNWLDAI
NSGKTALFLPIGPGDFLVHHAIALGLHTTTLILVKGALDARGSKLMPDKK
DFGYSFPCDGPGRGGTCDISAWDAFYLAVFWALNTVGWVTFYWHWKNLTV
WQGNVAQFNESSTYLMGWLRDYLWLNSSQLINGYNPFGTNNLSVWSWMFL
FGHLIWATGFMFLISWRGYWQELIETIVWAHQRTPLANIVGWKDKPVALS
IVQARVVGLAHFTVGYFLTYAAFLIASTAGKFG
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 chain6kig Chain B Residue 1234 [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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PDB6kig Structural basis for energy and electron transfer of the photosystem I-IsiA-flavodoxin supercomplex.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Q350 Y353 A460 V463 Q464 F509 H520 I523 V590 Y593 W594
Binding residue
(residue number reindexed from 1)		Q349 Y352 A459 V462 Q463 F508 H519 I522 V589 Y592 W593
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:6kig, PDBe:6kig, PDBj:6kig
PDBsum6kig
PubMed32042157
UniProtQ31LJ1|PSAB_SYNE7 Photosystem I P700 chlorophyll a apoprotein A2 (Gene Name=psaB)

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