Structure of PDB 2cbj Chain A Binding Site BS02

Receptor Information
>2cbj Chain A (length=585) Species: 1502 (Clostridium perfringens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTAN
NIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSND
GKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFY
GTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRM
QELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGV
RSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGA
MVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNR
NMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKI
SIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKT
WAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNL
KANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEI
AQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLI
Ligand information
Ligand IDOAN
InChIInChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12-,13-/m1/s1
InChIKeyPBLNJFVQMUMOJY-JXZOILRNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2
OpenEye OEToolkits 1.7.2CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O
OpenEye OEToolkits 1.7.2CC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O
CACTVS 3.370CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2
ACDLabs 12.01O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2
FormulaC15 H19 N3 O7
NameO-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE;
PUGNAc
ChEMBLCHEMBL404482
DrugBank
ZINCZINC000038599450
PDB chain2cbj Chain B 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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PDB2cbj Structural insights into the mechanism and inhibition of eukaryotic O-GlcNAc hydrolysis.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L512 S513
Binding residue
(residue number reindexed from 1)		L473 S474
Annotation score1
Binding affinityMOAD: Ki=5.4nM
PDBbind-CN: -logKd/Ki=8.27,Ki=5.4nM
Enzymatic activity
Enzyme Commision number 3.2.1.169: protein O-GlcNAcase.
External links
PDB RCSB:2cbj, PDBe:2cbj, PDBj:2cbj
PDBsum2cbj
PubMed16541109
UniProtQ0TR53|OGA_CLOP1 O-GlcNAcase NagJ (Gene Name=nagJ)

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