Structure of PDB 8xr6 Chain C Binding Site BS12

Receptor Information
>8xr6 Chain C (length=451) Species: 173977 (Chroomonas placoidea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAGRDIESTGFAWWSGNSRLINVSGKLLGAHVAHAGLMVFWCGAMTLFEV
AHYIPEKPLYEQGLILLPHLAVLGWGVGPGGEIIDIYPYFVVGVLHLISS
AVLGFGGVYHSLIGPDTLEESFPAFGYDWRDKNKITTILGIHLIVLGIGA
FLLVIKAMYVGGIYDTWAPGGGDVRIIDSPTLNPGVIFGYVLKSPWGGDG
WIVSVNNMEDLVGGHIWIGIICIVGGFWHIFTKPFAWARRAYVWSGEAYL
SYSLVAVSLMGFIASQYSWYNNTAYPSEFYGPTGPEASQSQAFTFLVRDQ
RLGANVSSAQGPTGLGKYLMRSPSGEIILGGETQRFWDLRAPWIEPLRGP
NGLDLNKIKNDIQPWQERRAAEYMTHAPLGSLNSVGGVATEINSVNYVSP
RSWLTCAHFFLGFAFYIGHLWHAGRARAAAAGFEKGINRENEPTLSLRPI
D
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 chain8xr6 Chain C Residue 512 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8xr6 Cryo-EM structure of cryptophyte photosystem II
Resolution2.53 Å
Binding residue
(original residue number in PDB)		R26 W35 G38 N39 R41 L42 K48 A52 S133
Binding residue
(residue number reindexed from 1)		R4 W13 G16 N17 R19 L20 K26 A30 S111
Annotation score4
Gene Ontology
Molecular Function
GO:0016168 chlorophyll binding
GO:0046872 metal ion binding
Biological Process
GO:0015979 photosynthesis
Cellular Component
GO:0005737 cytoplasm
GO:0009523 photosystem II
GO:0009536 plastid
GO:0009579 thylakoid
GO:0016020 membrane
GO:0042651 thylakoid membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8xr6, PDBe:8xr6, PDBj:8xr6
PDBsum8xr6
PubMed
UniProtA0A222AI36

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