Structure of PDB 6x3l Chain A Binding Site BS01

Receptor Information
>6x3l 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 IDUMJ
InChIInChI=1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyIJXYLILRNVOJNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n(n1)Cc2ccccc2)C(=O)O
CACTVS 3.385CC(C)(C)c1cc(n(Cc2ccccc2)n1)C(O)=O
ACDLabs 12.01c2cccc(Cn1c(C(O)=O)cc(n1)C(C)(C)C)c2
FormulaC15 H18 N2 O2
Name1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
ChEMBLCHEMBL4748685
DrugBank
ZINCZINC000000121898
PDB chain6x3l Chain A Residue 805 [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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PDB6x3l Identification of potent inhibitors of the sortilin-progranulin interaction.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y271 S272 F273 F281 S283 R292 I294 F317 Y318
Binding residue
(residue number reindexed from 1)		Y212 S213 F214 F222 S224 R233 I235 F258 Y259
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6x3l, PDBe:6x3l, PDBj:6x3l
PDBsum6x3l
PubMed32738972
UniProtQ99523|SORT_HUMAN Sortilin (Gene Name=SORT1)

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