Structure of PDB 5mri Chain A Binding Site BS01

Receptor Information
>5mri Chain A (length=662) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVRDFVAKLANNTHQHVFDDLRGSVSLSWVGDSTGVILVLTTFHVPLVI
MTFGQSKLYRSEDYGKNFKDITDLINNTFIRTEFGMAIGPENSGKVVLTA
EVSGGSRGGRIFRSSDFAKNFVQTDLPFHPLTQMMYSPQNSDYLLALSTE
NGLWVSKNFGGKWEEIHKAVCLAKWGSDNTIFFTTYANGSCKADLGALEL
WRTSDLGKSFKTIGVKIYSFGLGGRFLFASVMADKDTTRRIHVSTDQGDT
WSMAQLPSVGQEQFYSILAANDDMVFMHVDEPGDTGFGTIFTSDDRGIVY
SKSLDRHLYTTTGGETDFTNVTSLRGVYITSVLSEDNSIQTMITFDQGGR
WTHLRKPENSECDATAKNKNECSLHIHASYSISQKLNVPMAPLSEPNAVG
IVIAHGSVGDAISVMVPDVYISDDGGYSWTKMLEGPHYYTILDSGGIIVA
IEHSSRPINVIKFSTDEGQCWQTYTFTRDPIYFTGLASEPGARSMNISIW
GFTESFLTSQWVSYTIDFKDILERNCEEKDYTIWLAHSTDPEDYEDGCIL
GYKEQFLRLRKSSMCQNGRDYVVTKQPSICLCSLEDFLCDFGYYRPENDS
KCVEQPELKGHDLEFCLYGREEHLTTNGYRKIPGDKCQGGVNPVREVKDL
KKKCTSNFLSPE
Ligand information
Ligand IDQ9Y
InChIInChI=1S/C9H16N4O2/c1-6(2)4-5-13-7(8(14)10-3)9(15)11-12-13/h6,15H,4-5H2,1-3H3,(H,10,14)
InChIKeyDKBFJEZTUMLWCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1n(CCC(C)C)nnc1O
OpenEye OEToolkits 2.0.6CC(C)CCn1c(c(nn1)O)C(=O)NC
FormulaC9 H16 N4 O2
Name~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5mri 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5mri The identification of novel acid isostere based inhibitors of the VPS10P family sorting receptor Sortilin.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S283 R292 F317 Y318
Binding residue
(residue number reindexed from 1)		S230 R239 F264 Y265
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.40,IC50=40uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5mri, PDBe:5mri, PDBj:5mri
PDBsum5mri
PubMed28462834
UniProtQ99523|SORT_HUMAN Sortilin (Gene Name=SORT1)

[Back to BioLiP]