Structure of PDB 2j96 Chain A Binding Site BS01

Receptor Information
>2j96 Chain A (length=162) Species: 83541 (Mastigocladus laminosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTPLTEAIAAADLRGSYLSNTELQAVFGRFNRARAGLEAARAFANNGKK
WAEAAANHVYQKFPYTTQMQGPQYASTPEGKAKCVRDIDHYLRTISYCCV
VGGTGPLDDYVVAGLKEFNSALGLSPSWYIAALEFVRDNHGLTGDVAGEA
NTYINYAINALS
Ligand information
Ligand IDPVN
InChIInChI=1S/C33H40N4O7/c1-7-20-15(2)25(36-33(20)44)12-23-16(3)21(8-10-29(39)40)26(34-23)14-27-22(9-11-30(41)42)17(4)24(35-27)13-28-31(19(6)38)18(5)32(43)37-28/h12,14,19,28,35,38H,7-11,13H2,1-6H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b25-12+,26-14-/t19?,28-/m1/s1
InChIKeySYEAKBPGLNVPDH-HVONXEAXSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.7.6CCC1=C(C(=O)NC1Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
OpenEye OEToolkits 1.7.6CCC1=C(C(=O)N[C@@H]1Cc2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C/4\C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
CACTVS 3.370CCC1=C(C)C(=O)N[C@@H]1Cc2[nH]c(\C=C\3N=C(\C=C/4NC(=O)C(=C/4C)CC)C(=C\3CCC(O)=O)C)c(CCC(O)=O)c2C
FormulaC33 H40 N4 O6
NamePHYCOVIOLOBILIN;
Phycoviolobilin, bound form
ChEMBL
DrugBank
ZINC
PDB chain2j96 Chain A Residue 1163 [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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PDB2j96 Structural Basis for the Photochemistry of Alfa-Phycoerythrocyanin
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Q73 Y74 A75 K83 C84 D87 Y91 L115 N119 L124 W128 Y129
Binding residue
(residue number reindexed from 1)		Q73 Y74 A75 K83 C84 D87 Y91 L115 N119 L124 W128 Y129
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:2j96, PDBe:2j96, PDBj:2j96
PDBsum2j96
PubMed17209552
UniProtP00309|PHEA_MASLA Phycoerythrocyanin alpha chain (Gene Name=pccA)

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