Structure of PDB 8wql Chain CD Binding Site BS04

Receptor Information
>8wql Chain CD (length=450) Species: 153964 (Arthrospira sp. FACHB-439) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGGRDQESTGFAWWSGNARLINLSGKLLGAHVAHAGLIVFWAGAMTLFEV
SHFVPEKPMYEQGLILLPHLATQGWGVGAGGEVINTFPYFVVGVLHLISS
AVLGLGGIYHAVRGPEVLEEYSSFFGYDWKDKNQMTNIIGYHLILLGCGA
LLLVFKAMFLGGVYDTWAPGGGDVRIINNPTLNPLVIFGYLLKAPFGGEG
WMIGVDNMEDIIGGHIWIGLICIAGGVWHILTKPFGWARRAFIWSGEAYL
SYSLGALSLMAFIASAFVWFNNTAYPSEFYGPTNAEASQAQSFVFLVRDQ
KLGANIGSAQGPTGLGKYLMRSPTGEIIFGGETMRFWDFKGPWLEPLRGP
NGLDLNKLKNDIQPWQVRRAAEYMTHAPNGSINSVGGIITEAQGFNYVNP
RAWLAASHFILAFFFLIGHLWHAGRARAAVAGFEKGIDRETEPVLAMPDL
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 chain8wql Chain CD Residue 506 [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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PDB8wql Structure of in situ PBS-PSII supercomplex at 3.5 Angstroms resolution.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		W50 M54 F57 G72 I74 W412 S416 F423
Binding residue
(residue number reindexed from 1)		W41 M45 F48 G63 I65 W403 S407 F414
Annotation score4
External links