Structure of PDB 7khv Chain E Binding Site BS01

Receptor Information
>7khv Chain E (length=586) Species: 1502 (Clostridium perfringens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTA
NNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSN
DGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGF
YGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQR
MQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMG
VRSFAIYWDNIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITCPTEYDTG
AMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYD
RNMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSK
ISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNK
TWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNN
LKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKE
IAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLI
Ligand information
Ligand IDX1A
InChIInChI=1S/C18H22N8OS/c1-12-5-15(26-16(22-12)20-11-21-26)25-4-3-18(10-25)8-24(9-18)7-14-6-19-17(28-14)23-13(2)27/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,23,27)
InChIKeyDSEWUBFXIVTHKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)ncn2)N3CCC4(C3)CN(C4)Cc5cnc(s5)NC(=O)C
CACTVS 3.385CC(=O)Nc1sc(CN2CC3(CCN(C3)c4cc(C)nc5ncnn45)C2)cn1
ACDLabs 12.01C(Nc1sc(cn1)CN2CC5(C2)CN(c3n4c(nc(c3)C)ncn4)CC5)(=O)C
FormulaC18 H22 N8 O S
NameN-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
ChEMBLCHEMBL4742928
DrugBank
ZINC
PDB chain7khv Chain E Residue 701 [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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PDB7khv Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G187 Y189 K218 D297 Y335 W394 N396 D401 N429
Binding residue
(residue number reindexed from 1)		G149 Y151 K180 D259 Y297 W356 N358 D363 N391
Annotation score1
Binding affinityMOAD: ic50=3300nM
Enzymatic activity
Enzyme Commision number 3.2.1.169: protein O-GlcNAcase.
External links
PDB RCSB:7khv, PDBe:7khv, PDBj:7khv
PDBsum7khv
PubMed33197187
UniProtQ0TR53|OGA_CLOP1 O-GlcNAcase NagJ (Gene Name=nagJ)

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