Structure of PDB 4xk8 Chain b Binding Site BS42
Receptor Information
>4xk8 Chain b (length=733) Species:
3888
(Pisum sativum) [
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ALRFPRFSQGIAQDPTTRRIWFGIATAHDFESHDDITEGRLYQNIFASHF
GQLAIIFLWTSGNLFHVAWQGNFEAWVQDPFHVRPIAHAIWDPHFGQPAV
EAFTRGGALGPVNNAYSGVYQWWYTIGLRTNEDLYTGAIFLLFLSFISLL
AGWLHLQPKWKPSVSWFKNAESRLNHHLSGLFGVSSLAWAGHLVHVAIPG
SRGEYVRWNNFLDVLPHPQGLGPLLTGQWNLYAQNPSSSNHLFGTTQGAG
TAILTILGGFHPQTQSLWLTDMAHHHLAIAFLFLIGGHMYRTNFGIGHSI
KYILEAHIPPGGRLGRGHKGLYDTINNSIHFQLGLALASLGVITSLVAQH
MYSLPAYAFIAQDFTTQAALYTHHQYIAGFIMTGAFAHGPIFFIRDYNPE
QNADNVLARMLEHKEAIISHLSWASLFLGFHTLGLYVHNDVMLAFGTPEK
QILIEPIFAQWIQSAHGKTTYGFDVLLSSTNGPALNAGRNIWLPGWLNAI
NENSNSLFLTIGPGDFLVHHAIALGLHTTTLILVKGALDARGSKLMPDKK
DFGYSFPCDGPGRGGTCDISAWDAFYLAVFWMLNTIGWVTFYWHWKHITL
WRGNVSQFNESSTYLMGWLRDYLWLNSSQLINGYNPFGMNSLSVWAWMFL
FGHLVWATGFMFLISWRGYWQELIETLAWAHERTPLANLIRWRDKPVALS
IVQARLVGLVHFSVGYIFTYAAFLIASTSGKFG
Ligand information
Ligand ID
CLA
InChI
InChI=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
InChIKey
ATNHDLDRLWWWCB-AENOIHSZSA-M
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
CCC1=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 3.385
CCC1=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 12.01
O=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 2.0.7
CCC1=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 3.385
CCC1=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
Formula
C55 H72 Mg N4 O5
Name
CHLOROPHYLL A
ChEMBL
DrugBank
DB02133
ZINC
PDB chain
4xk8 Chain b Residue 836 [
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Receptor-Ligand Complex Structure
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PDB
4xk8
Structural basis for energy transfer pathways in the plant PSI-LHCI supercomplex
Resolution
2.8 Å
Binding residue
(original residue number in PDB)
Q350 A460 I463 Q464 F509 L510 H520 I523 V590 Y593 W594
Binding residue
(residue number reindexed from 1)
Q349 A459 I462 Q463 F508 L509 H519 I522 V589 Y592 W593
Annotation score
1
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:0009507
chloroplast
GO:0009522
photosystem I
GO:0009535
chloroplast thylakoid membrane
GO:0009579
thylakoid
GO:0016020
membrane
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4xk8
,
PDBe:4xk8
,
PDBj:4xk8
PDBsum
4xk8
PubMed
26023133
UniProt
P05311
|PSAB_PEA Photosystem I P700 chlorophyll a apoprotein A2 (Gene Name=psaB)
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