Structure of PDB 4l1e Chain D Binding Site BS01

Receptor Information
>4l1e Chain D (length=172) Species: 574115 (Leptolyngbya sp. N62DM) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNAST
IVSNAARSLFAEQPQLIAPGGNAYTSTRMAACLRDMEIILRYVTYAVFAG
DASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITP
GDCSALASEIASYFDRACAAVS
Ligand information
Ligand IDBLA
InChIInChI=1S/C33H34N4O6/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/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
InChIKeyGWZYPXHJIZCRAJ-SRVCBVSDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C=C)C)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.341Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C)C=C
CACTVS 3.341Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C)C=C
FormulaC33 H34 N4 O6
NameBILIVERDINE IX ALPHA
ChEMBL
DrugBank
ZINCZINC000103534374
PDB chain4l1e Chain D Residue 201 [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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PDB4l1e Crystal Structure and Interaction of Phycocyanin with beta-Secretase: A Putative Therapy for Alzheimer's Disease.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		N72 R78 A81 C82 R84 D85 M86 L113 T116 L120 T122
Binding residue
(residue number reindexed from 1)		N72 R78 A81 C82 R84 D85 M86 L113 T116 L120 T122
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

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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4l1e, PDBe:4l1e, PDBj:4l1e
PDBsum4l1e
PubMed24576002
UniProtA0A067XG69

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