Structure of PDB 8xlp Chain C Binding Site BS09

Receptor Information

>8xlp Chain C (length=434) Species: 52970 (Rhodomonas salina)

AGRDIESTGFAWWSGNSRLINVSGKLLGAHVAHAGLMVFWCGAMTLFEVA
HYIPEKPLYEQGLILLPHLATLGWGVGPGGEIVDIYPYFVVGILHIISSA
VLGFGGVYHSLIGPDTLEESFPAFGYDWRDKNKITTILGIHLVILGFGAL
LLVVKAMYVGGLYDTWAPGGGDVRIIDNPTLNPVVIIGYVLKSPWGGDGW
IVSVNNMEDIVGGHIWIGFTCIAGGFWHILTKPFAWARRAYVWSGEAYLS
YSLVAVSLMGFIASQYSWYNNTAYPSEFYGPTGPEASQSQAFTFLVRDQR
LGASVASAQGPTGLGKYLMRSPSGEIILGGETQRFWDLRAPWIEPLRGPN
GLDLNKIKNDIQPWQERRAAEYMTHAPLGSFVSPRSWLTCAHFLLGFVFY
IGHLWHAGRARAAAAGFEKGINRENEPTLSLRPI

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:
  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
• DrugBank: DB02133
• PDB chain: 8xlp Chain C Residue 524

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8xlp Structure of inactive Photosystem II associated with CAC antenna from Rhodomonas Salina
• Resolution: 2.57 Å
• Binding residue (original residue number in PDB): N53 L56 L63 A66 H67 H70 M74 Y163 W165 G282 E283 Y285 L286 S289
• Binding residue (residue number reindexed from 1): N16 L19 L26 A29 H30 H33 M37 Y126 W128 G245 E246 Y248 L249 S252
• Annotation score: 4

External links

• PDB: RCSB:8xlp, PDBe:8xlp, PDBj:8xlp
• PDBsum: 8xlp
• UniProt: A6MVR2