Structure of PDB 2j62 Chain A Binding Site BS01

Receptor Information

>2j62 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
MVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYDR
NMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKI
SIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKT
WAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNL
KANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEI
AQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLI

Ligand information

Ligand ID

GSZ

InChI

InChI=1S/C20H27N3O4/c1-12(2)20(27)22-16-18(26)17(25)15(11-24)23-10-14(21-19(16)23)9-8-13-6-4-3-5-7-13/h3-7,10,12,15-18,24-26H,8-9,11H2,1-2H3,(H,22,27)/p+1/t15-,16-,17-,18-/m1/s1

InChIKey

YCPLHXLUOSXDJD-BRSBDYLESA-O

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C(=O)NC1c2[nH]c(c[n+]2C(C(C1O)O)CO)CCc3ccccc3
CACTVS 3.341	CC(C)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)[n+]2cc(CCc3ccccc3)[nH]c12
ACDLabs 10.04	O=C(NC3c1[n+](cc(n1)CCc2ccccc2)C(C(O)C3O)CO)C(C)C
CACTVS 3.341	CC(C)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc(CCc3ccccc3)[nH]c12
OpenEye OEToolkits 1.5.0	CC(C)C(=O)N[C@H]1c2[nH]c(c[n+]2[C@@H]([C@H]([C@@H]1O)O)CO)CCc3ccccc3

Formula

C20 H28 N3 O4

Name

N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDIN-8-YL]-2-METHYLPROPANAMIDE

PDB chain

2j62 Chain A Residue 1626 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2j62 GlcNAcstatin: a picomolar, selective O-GlcNAcase inhibitor that modulates intracellular O-glcNAcylation levels.
Resolution	2.26 Å
Binding residue (original residue number in PDB)	G187 K218 D297 D298 Y335 V370 W394 N396 D401
Binding residue (residue number reindexed from 1)	G148 K179 D258 D259 Y296 V331 W355 N357 D362
Annotation score	1
Binding affinity	MOAD: Ki=4.6pM PDBbind-CN: -logKd/Ki=11.34,Ki=4.6pM

Enzymatic activity

Enzyme Commision number

3.2.1.169: protein O-GlcNAcase.

External links

PDB	RCSB:2j62, PDBe:2j62, PDBj:2j62
PDBsum	2j62
PubMed	17177381
UniProt	Q0TR53\|OGA_CLOP1 O-GlcNAcase NagJ (Gene Name=nagJ)

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