Structure of PDB 6kif Chain B Binding Site BS17

Receptor Information
>6kif 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 chain6kif Chain B Residue 1205 [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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PDB6kif Structural basis for energy and electron transfer of the photosystem I-IsiA-flavodoxin supercomplex.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		N64 A88 H89 N114 A116 Y117 S118 V645 W646 M649
Binding residue
(residue number reindexed from 1)		N63 A87 H88 N113 A115 Y116 S117 V644 W645 M648
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:6kif, PDBe:6kif, PDBj:6kif
PDBsum6kif
PubMed32042157
UniProtQ31LJ1|PSAB_SYNE7 Photosystem I P700 chlorophyll a apoprotein A2 (Gene Name=psaB)

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