Structure of PDB 6qm7 Chain L Binding Site BS01

Receptor Information
>6qm7 Chain L (length=202) Species: 5689 (Leishmania tarentolae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFRFNGGIIVAVDSRASTGQYIASQTVMKVLEINDYLLGTLAGGAA
DCQYWERVLGMECRLWELRNGSRITVAAASKILANITYAYRNHGLSMGTM
VAGWDQFGPSLYYVDDKGSRVKQDLFSVGSGSIYAYGVLDTGYRKDLSVE
DACDLARRSIFHATYRDGASGGIVTVYHVHEKGWTKISRDDQTKLYHRYF
PS
Ligand information
Ligand IDJ6E
InChIInChI=1S/C21H23FN6O2/c22-17-4-3-15(24-21(29)27-6-1-2-7-27)13-16(17)18-5-8-28-19(14-23-20(28)25-18)26-9-11-30-12-10-26/h3-5,8,13-14H,1-2,6-7,9-12H2,(H,24,29)
InChIKeySAJUCKZZYFFICP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)N5CCOCC5)F
CACTVS 3.385Fc1ccc(NC(=O)N2CCCC2)cc1c3ccn4c(cnc4n3)N5CCOCC5
FormulaC21 H23 F N6 O2
Name~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
ChEMBLCHEMBL5095239
DrugBank
ZINC
PDB chain6qm7 Chain L Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qm7 Preclinical candidate for the treatment of visceral leishmaniasis that acts through proteasome inhibition.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		T100 S120 G122 G146 S195 M196 G197 Y212 S226 V227 G228 S229
Binding residue
(residue number reindexed from 1)		T1 S21 G23 G47 S96 M97 G98 Y113 S127 V128 G129 S130
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.80,IC50=0.16uM
Enzymatic activity
Catalytic site (original residue number in PDB) T100 D116 R118 K132 G146 S229 D266 S269
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S130 D167 S170
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0004298 threonine-type endopeptidase activity
GO:0008233 peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0000502 proteasome complex
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005839 proteasome core complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qm7, PDBe:6qm7, PDBj:6qm7
PDBsum6qm7
PubMed30962368
UniProtA4IDD6

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