Structure of PDB 1ktp Chain B Binding Site BS01

Receptor Information
>1ktp Chain B (length=172) Species: 32053 (Thermostichus vulcanus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNAST
IVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAG
DSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITP
GDCSALMSEIAGYFDRAAAAVA
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 chain1ktp Chain B Residue 584 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ktp Refined structure of c-phycocyanin from the cyanobacterium Synechococcus vulcanus at 1.6 A: insights into the role of solvent molecules in thermal stability and co-factor structure
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N72 R79 R80 A83 C84 R86 D87 L115 L122 T124 V129
Binding residue
(residue number reindexed from 1)		N72 R77 R78 A81 C82 R84 D85 L113 L120 T122 V127
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:1ktp, PDBe:1ktp, PDBj:1ktp
PDBsum1ktp
PubMed12460674
UniProtP50033|PHCB_THEVB C-phycocyanin beta subunit (Gene Name=cpcB)

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