Structure of PDB 5aqd Chain F Binding Site BS01

Receptor Information
>5aqd Chain F (length=164) Species: 865859 (Phormidium rubidum A09DM) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKSVVTTVIAAADAAGRFPSSSDLESVQGSIQRSAARLEAAEKLAGNIDA
VAQEAYNACIQKYPYLNNSGEANSTDTFKAKCLRDVKHYMRLIQYSLVVG
GTGPLDEWGIAGQREVYRALGLPTAPYVEALSFARNRGCAPRDMSAQALT
EYNALLDYAINSLS
Ligand information
Ligand IDPEB
InChIInChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14-15,19-20,26,34H,2,7,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,29-15-/t19-,20-,26-/m1/s1
InChIKeyNKCBCVIFPXGHAV-WAVSMFBNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC1C(C(=O)NC1=CC2=NC(=Cc3c(c(c([nH]3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C
OpenEye OEToolkits 1.5.0CC[C@@H]\1[C@H](C(=O)N/C1=C\C2=N/C(=C\c3c(c(c([nH]3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/C(=C2C)CCC(=O)O)C
CACTVS 3.341CC[C@@H]1[C@@H](C)C(=O)N\C1=C/C2=N\C(=C/c3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
CACTVS 3.341CC[CH]1[CH](C)C(=O)NC1=CC2=NC(=Cc3[nH]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
FormulaC33 H40 N4 O6
NamePHYCOERYTHROBILIN
ChEMBL
DrugBank
ZINCZINC000058633585
PDB chain5aqd Chain F Residue 166 [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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PDB5aqd Crystal Structure Analysis of C-Phycoerythrin from Marine Cyanobacterium Phormidium Sp. A09Dm.
Resolution2.121 Å
Binding residue
(original residue number in PDB)		A72 N73 F78 K81 C82 R84 D85 H88 Y89 W108 V116 Y117 L122 P126 Y127
Binding residue
(residue number reindexed from 1)		A72 N73 F78 K81 C82 R84 D85 H88 Y89 W108 V116 Y117 L122 P126 Y127
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0009579 thylakoid
GO:0016020 membrane
GO:0030089 phycobilisome
GO:0031676 plasma membrane-derived thylakoid membrane

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5aqd, PDBe:5aqd, PDBj:5aqd
PDBsum5aqd
PubMed27068646
UniProtA0A0E3W010

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