Structure of PDB 1xf6 Chain C Binding Site BS01

Receptor Information
>1xf6 Chain C (length=173) Species: 79257 (Rhodomonas sp. CS24) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAFSRVVADSKAAYVGGADLQALKKFISEGNKRLDSVNSIVSNASCIVSD
AVSGMICENPSLISPSGNCYTNRRMAACLRDGEIILRYVSYALLSGDASV
LEDRCLNGLKETYSSLGVPANSNARAVSIMKACAVAFVNNTASQKKLSTP
QGDCSGLASEVGGYFDKVTAAIS
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 chain1xf6 Chain C Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xf6 Developing a structure-function model for the cryptophyte phycoerythrin 545 using ultrahigh resolution crystallography and ultrafast laser spectroscopy
Resolution1.1 Å
Binding residue
(original residue number in PDB)		C50 D54 S57 G58 C61 R129 A136 C137 A140 F141 S147 Q148
Binding residue
(residue number reindexed from 1)		C46 D50 S53 G54 C57 R125 A132 C133 A136 F137 S143 Q144
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:1xf6, PDBe:1xf6, PDBj:1xf6
PDBsum1xf6
PubMed15504407
UniProtP27198|PHEB_RHDS2 B-phycoerythrin beta chain (Gene Name=cpeB)

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