Structure of PDB 3dbj Chain B Binding Site BS01

Receptor Information
>3dbj Chain B (length=161) Species: 32053 (Thermostichus vulcanus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQDAITAVINASDVQGKYLDTAAMEKLKAYFATGELRVRAASVISANAAN
IVKEAVAKSLLYSDITRPGGNMYTTRRYAACIRDLDYYLRYATYAMLAGD
PSILDERVLNGLKETYNSLGVPIAATVQAIQAMKEVTASLVGADAGKEMG
IYFDYICSGLS
Ligand information
Ligand IDCYC
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/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1
InChIKeyVXTXPYZGDQPMHK-GMXXPEQVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
CACTVS 3.385CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.7.6CCC1C(C(=O)NC1=Cc2c(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 1.7.6CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(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
FormulaC33 H40 N4 O6
NamePHYCOCYANOBILIN
ChEMBL
DrugBank
ZINCZINC000058632644
PDB chain3dbj Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dbj Allophycocyanin Trimer Stability and Functionality Are Primarily Due to Polar Enhanced Hydrophobicity of the Phycocyanobilin Binding Pocket
Resolution2.9 Å
Binding residue
(original residue number in PDB)		N71 M75 R80 C84 D87 L88 Y90 V124 A128 T129
Binding residue
(residue number reindexed from 1)		N71 M72 R77 C81 D84 L85 Y87 V121 A125 T126
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:3dbj, PDBe:3dbj, PDBj:3dbj
PDBsum3dbj
PubMed18823993
UniProtB3VNK3

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