Structure of PDB 1xg0 Chain C Binding Site BS02

Receptor Information
>1xg0 Chain C (length=174) Species: 79257 (Rhodomonas sp. CS24) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAFSRVVTADSKAAYVGGADLQALKKFISEGNKRLDSVNSIVSNASCIVS
DAVSGMICENPSLISPSGNCYTNRRMAACLRDGEIILRYVSYALLSGDAS
VLEDRCLNGLKETYSSLGVPANSNARAVSIMKACAVAFVNNTASQKKLST
PQGDCSGLASEVGGYFDKVTAAIS
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 chain1xg0 Chain C Residue 258 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xg0 Developing a structure-function model for the cryptophyte phycoerythrin 545 using ultrahigh resolution crystallography and ultrafast laser spectroscopy
Resolution0.97 Å
Binding residue
(original residue number in PDB)		L24 K28 N35 K36 L38 D39 V142 N143 T153 P154 Q155 G156 C158
Binding residue
(residue number reindexed from 1)		L21 K25 N32 K33 L35 D36 V139 N140 T150 P151 Q152 G153 C155
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0009507 chloroplast
GO:0009535 chloroplast thylakoid membrane
GO:0009579 thylakoid
GO:0016020 membrane
GO:0030089 phycobilisome

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1xg0, PDBe:1xg0, PDBj:1xg0
PDBsum1xg0
PubMed15504407
UniProtP27198|PHEB_RHDS2 B-phycoerythrin beta chain (Gene Name=cpeB)

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