Structure of PDB 4msl Chain A Binding Site BS01

Receptor Information
>4msl Chain A (length=654) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CGRVRDFVAKLANNTHQHVFDDLRGSVSLSWVGDSTGVILVLTTFHVGQS
KLYRSEDYGKNFKDITDLINNTFIRTEFGMAIGPENSGKVVLTAEVSGGS
RGGRIFRSSDFAKNFVQTDLPFHPLTQMMYSPQNSDYLLALSTENGLWVS
KNFGGKWEEIHKAVCLAKWGSDNTIFFTTYANGSCKADLGALELWRTSDL
GKSFKTIGVKIYSFGLGGRFLFASVMADKDTTRRIHVSTDQGDTWSMAQL
PSVGQEQFYSILAANDDMVFMHVDEPGDTGFGTIFTSDDRGIVYSKSLDR
HLYTTTGGETDFTNVTSLRGVYITSVLSEDNSIQTMITFDQGGRWTHLRK
PENSECDATAKNKNECSLHIHASYSISQKLNVPMAPLSEPNAVGIVIAHG
SVGDAISVMVPDVYISDDGGYSWTKMLEGPHYYTILDSGGIIVAIEHSSR
PINVIKFSTDEGQCWQTYTFTRDPIYFTGLASEPGARSMNISIWGFTEST
SQWVSYTIDFKDILERNCEEKDYTIWLAHSTDPEDYEDGCILGYKEQFLR
LRKSSMCQNGRDYVVTKQPSICLCSLEDFLCDFGYYRPENDSKCVEQPEL
KGHDLEFCLYGREEHLTTNGYRKIPGDKCQGGVNPVREVKDLKKKCTSNF
LSPE
Ligand information
Ligand ID2ET
InChIInChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyYPJLUCAXHFPZJD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NCc1c(O)ccc2C(=CC(=O)Oc12)C)C(O)=O
OpenEye OEToolkits 1.7.6CC1=CC(=O)Oc2c1ccc(c2CNC(CC(C)C)C(=O)O)O
CACTVS 3.385CC(C)C[CH](NCc1c(O)ccc2C(=CC(=O)Oc12)C)C(O)=O
OpenEye OEToolkits 1.7.6CC1=CC(=O)Oc2c1ccc(c2CN[C@@H](CC(C)C)C(=O)O)O
ACDLabs 12.01O=C(O)C(NCc2c(O)ccc1c2OC(=O)C=C1C)CC(C)C
FormulaC17 H21 N O5
NameN-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L-leucine
ChEMBLCHEMBL3098769
DrugBank
ZINCZINC000000044086
PDB chain4msl Chain A Residue 809 [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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PDB4msl Identification of the first small-molecule ligand of the neuronal receptor sortilin and structure determination of the receptor-ligand complex.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y271 S283 R292 F317 Y318
Binding residue
(residue number reindexed from 1)		Y212 S224 R233 F258 Y259
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.15,Kd=0.70uM
BindingDB: IC50=4000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4msl, PDBe:4msl, PDBj:4msl
PDBsum4msl
PubMed24531479
UniProtQ99523|SORT_HUMAN Sortilin (Gene Name=SORT1)

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