Structure of PDB 4n7e Chain A Binding Site BS01

Receptor Information
>4n7e Chain A (length=653) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVRDFVAKLANNTHQHVFDDLRGSVSLSWVGDSTGVILVLTTFHVPQSK
LYRSEDYGKNFKDITDLINNTFIRTEFGMAIGPENSGKVVLTAEVSGGSR
GGRIFRSSDFAKNFVQTDLPFHPLTQMMYSPQNSDYLLALSTENGLWVSK
NFGGKWEEIHKAVCLAKWGSDNTIFFTTYANGSCKADLGALELWRTSDLG
KSFKTIGVKIYSFGLGGRFLFASVMADKDTTRRIHVSTDQGDTWSMAQLP
SVGQEQFYSILAANDDMVFMHVDEPGDTGFGTIFTSDDRGIVYSKSLDRH
LYTTTGGETDFTNVTSLRGVYITSVLSEDNSIQTMITFDQGGRWTHLRKP
ENSECDATAKNKNECSLHIHASYSISQKLNVPMAPLSEPNAVGIVIAHGS
VGDAISVMVPDVYISDDGGYSWTKMLEGPHYYTILDSGGIIVAIEHSSRP
INVIKFSTDEGQCWQTYTFTRDPIYFTGLASEPGARSMNISIWGFTESTS
QWVSYTIDFKDILERNCEEKDYTIWLAHSTDPEDYEDGCILGYKEQFLRL
RKSSMCQNGRDYVVTKQPSICLCSLEDFLCDFGYYRPENDSKCVEQPELK
GHDLEFCLYGREEHLTTNGYRKIPGDKCQGGVNPVREVKDLKKKCTSNFL
SPE
Ligand information
Ligand ID2JQ
InChIInChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)
InChIKeyJWCUSQCZMQIBMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1nc(ccc1)C)c2ccc(cc2C(=O)O)C(F)(F)F
OpenEye OEToolkits 1.7.6Cc1cccc(n1)NC(=O)c2ccc(cc2C(=O)O)C(F)(F)F
CACTVS 3.385Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1
FormulaC15 H11 F3 N2 O3
Name2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
ChEMBLCHEMBL3098745
DrugBank
ZINCZINC000095921158
PDB chain4n7e Chain A Residue 807 [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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PDB4n7e The identification of AF38469: An orally bioavailable inhibitor of the VPS10P family sorting receptor Sortilin.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y271 F273 G274 F281 A282 S283 R292 I294 F317 Y318 Y362
Binding residue
(residue number reindexed from 1)		Y211 F213 G214 F221 A222 S223 R232 I234 F257 Y258 Y302
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.48,IC50=330nM
BindingDB: Ki=429nM,IC50=450nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4n7e, PDBe:4n7e, PDBj:4n7e
PDBsum4n7e
PubMed24355129
UniProtQ99523|SORT_HUMAN Sortilin (Gene Name=SORT1)

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