Structure of PDB 7khv Chain F Binding Site BS01

Receptor Information
>7khv Chain F (length=539) Species: 1502 (Clostridium perfringens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPNLNPTPENLEVVGGEEEADENAVNALREFLTANNIEINSENDPGEVDT
AENLKEEGYALIEGKDGDGTFYGVQTFKQLVKESEVNITDYPTVSARGIV
EGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESE
MQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLY
DMGVRSFAIYWDNIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITCPTEY
DTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISG
IYDRNMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAE
LSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRM
DNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEA
CNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYES
AKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLI
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)		T622 L623 I624
Binding residue
(residue number reindexed from 1)		T537 L538 I539
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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