Structure of PDB 6k33 Chain bA Binding Site BS01

Receptor Information
>6k33 Chain bA (length=742) Species: 32053 (Thermostichus vulcanus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVRVVVDNDPVPTSFEKWAKPGHFDRTLARGPQTTTWIWNLHALAHDFDT
HTSDLEDISRKIFSAHFGHLAVVFIWLSGMYFHGAKFSNYEAWLADPTGI
KPSAQVVWPIVGQGILNGDVGGGFHGIQITSGLFQLWRASGITNEFQLYC
TAIGGLVMAGLMLFAGWFHYHKRAPKLEWFQNVESMLNHHLAGLLGLGSL
SWAGHQIHVSLPINKLLDAGVAAKDIPLPHEFILNPSLMAELYPKVDWGF
FSPFFTFNWAAYSDFLTFNGGLNPVTGGLWLSDTAHHHLAIAVLFIIAGH
MYRTNWGIGHSLKEILEAHKGPFTGAGHKGLYEVLTTSWHAQLAINLAMM
GSLSIIVAQHMYAMPPYPYLATDYPTQLSLFTHHMWIGGFLVVGGAAHGA
IFMVRDYDPAMNQNNVLDRVLRHRDAIISHLNWVCIFLGFHSFGLYVHND
TMRAFGRPQDMFSDTGIQLQPVFAQWVQNLHTLAPGGTAPNAAATASVAF
GGDVVAVGGKVAMMPIVLGTADFMVHHIHAFTIHVTVLILLKGVLFARSS
RLIPDKANLGFRFPCDGPGRGGTCQVSGWDHVFLGLFWMYNCISVVIFHF
SWKMQSDVWGTVAPDGTVSHITGGNFAQSAITINGWLRDFLWAQASQVIG
SYGSALSAYGLLFLGAHFIWAFSLMFLFSGRGYWQELIESIVWAHNKLKV
APAIQPRALSIIQGRAVGVAHYLLGGIATTWAFFLARIISVG
Ligand information
Ligand IDCL0
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;+4/p-1/b34-26+;/t32-,33-,37+,41+,51+;/m1./s1
InChIKeyVIQFHHZSLDFWDU-DVXFRRMCSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)[C@@H](C(=O)c8c7C)C(=O)OC)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C
OpenEye OEToolkits 1.7.6CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@@+]5[Mg]47[N@]8C(=CC1=[N@@+]27)C(=C9C(=O)[C@@H](C(=O)OC)C6=C89)C)c(C)c3C=C
FormulaC55 H72 Mg N4 O5
NameCHLOROPHYLL A ISOMER
ChEMBL
DrugBank
ZINC
PDB chain6k33 Chain bA Residue 801 [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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PDB6k33 Structure of a cyanobacterial photosystem I surrounded by octadecameric IsiA antenna proteins.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		I541 Y603 N604 F611 W649 L654 F676 H680 W683 T742 T743 F746
Binding residue
(residue number reindexed from 1)		I528 Y590 N591 F598 W636 L641 F663 H667 W670 T729 T730 F733
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:6k33, PDBe:6k33, PDBj:6k33
PDBsum6k33
PubMed32393811
UniProtP25936|PSAA_THEVL Photosystem I P700 chlorophyll a apoprotein A1 (Gene Name=psaA)

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