Structure of PDB 7khv Chain E Binding Site BS02

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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain7khv Chain E Residue 702 [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)		E73 E108 D111
Binding residue
(residue number reindexed from 1)		E35 E70 D73
Annotation score1
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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