Structure of PDB 1xf6 Chain C Binding Site BS02

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 258 [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)		L24 K28 N35 K36 L38 D39 V142 N143 T153 P154 Q155 G156 C158
Binding residue
(residue number reindexed from 1)		L20 K24 N31 K32 L34 D35 V138 N139 T149 P150 Q151 G152 C154
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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