Structure of PDB 2x0y Chain A Binding Site BS01

Receptor Information
>2x0y Chain A (length=584) Species: 1502 (Clostridium perfringens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANN
IEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDG
KIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYG
TPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQ
ELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVR
SFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAM
VSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRN
MAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKIS
IHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTW
AKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLK
ANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIA
QNKLNTALSSFAVISEKVAQSFIQEALSFDLTLI
Ligand information
Ligand IDX0T
InChIInChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyKSCFJBIXMNOVSH-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CN1c2c(n(cn2)CC(CO)O)C(=O)N(C1=O)C
CACTVS 3.352CN1C(=O)N(C)c2ncn(C[C@H](O)CO)c2C1=O
CACTVS 3.352CN1C(=O)N(C)c2ncn(C[CH](O)CO)c2C1=O
OpenEye OEToolkits 1.6.1CN1c2c(n(cn2)C[C@@H](CO)O)C(=O)N(C1=O)C
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2C)CC(O)CO)C
FormulaC10 H14 N4 O4
Name7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE;
DIPROPHYLLINE
ChEMBL
DrugBank
ZINCZINC000000057146
PDB chain2x0y Chain A Residue 1625 [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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PDB2x0y Screening-Based Discovery of Drug-Like O-Glcnacase Inhibitor Scaffolds
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G187 D297 V331 Y335 W394 N396 D401
Binding residue
(residue number reindexed from 1)		G147 D257 V291 Y295 W354 N356 D361
Annotation score1
Binding affinityMOAD: Ki=25uM
PDBbind-CN: -logKd/Ki=4.60,Ki=25uM
Enzymatic activity
Enzyme Commision number 3.2.1.169: protein O-GlcNAcase.
External links
PDB RCSB:2x0y, PDBe:2x0y, PDBj:2x0y
PDBsum2x0y
PubMed20026047
UniProtQ0TR53|OGA_CLOP1 O-GlcNAcase NagJ (Gene Name=nagJ)

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