Structure of PDB 4ma8 Chain C Binding Site BS01

Receptor Information
>4ma8 Chain C (length=108) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAVVGGLGGYMLGSAMSRPMIHFGNDWEDRYYRENMYRYPNQVYYRPVDQ
YSNQNNFVHDCVNITIKQHTVTTTTKGENFTETDVKMMERVVEQMCVTQY
QKESQAYY
Ligand information
Ligand IDZ80
InChIInChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyZPEIMTDSQAKGNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13
OpenEye OEToolkits 1.7.0CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
FormulaC17 H19 Cl N2 S
Name3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine;
Chlorpromazine
ChEMBLCHEMBL71
DrugBankDB00477
ZINCZINC000000044027
PDB chain4ma8 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ma8 Structural basis of prion inhibition by phenothiazine compounds.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L125 G126 I182 K185 Q186
Binding residue
(residue number reindexed from 1)		L7 G8 I64 K67 Q68
Annotation score1
Binding affinityBindingDB: EC50=2000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0051260 protein homooligomerization
Cellular Component
GO:0016020 membrane

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Biological Process
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Cellular Component
External links
PDB RCSB:4ma8, PDBe:4ma8, PDBj:4ma8
PDBsum4ma8
PubMed24373770
UniProtP04925|PRIO_MOUSE Major prion protein (Gene Name=Prnp)

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