Structure of PDB 6pm9 Chain C Binding Site BS01

Receptor Information

>6pm9 Chain C (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AVAGAAGGARRFLCGVVEGFYGRPWVMEQRKELFRRLQKWELNTYLYAPK
DDYKHRMFWREMYSVEEAEQLMTLISAAREYEIEFIYAISPGLDITFSNP
KEVSTLKRKLDQVSQFGCRSFALLFDMCAADKEVFSSFAHAQVSITNEIY
QYLGEPETFLFCPTEYCGTFCYPNVSQSPYLRTVGEKLLPGIEVLWTGPK
VVSKEIPVESIEEVSKIIKRAPVIWDNIHANDYDQKRLFLGPYKGRSTEL
IPRLKGVLTNPNCEFEANYVAIHTLATWYKSNMNGVRTDVLYSPQMALKL
ALTEWLQEFG

Ligand information

Ligand ID

OQ1

InChI

InChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1

InChIKey

UDQTXCHQKHIQMH-KYGLGHNPSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2S1)C(F)F
OpenEye OEToolkits 2.0.7	CCNC1=NC2C(C(C(OC2S1)C(F)F)O)O
OpenEye OEToolkits 2.0.7	CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)C(F)F)O)O
ACDLabs 12.01	C1(O)C(C(F)F)OC2C(C1O)N=C(S2)NCC
CACTVS 3.385	CCNC1=N[CH]2[CH](O)[CH](O)[CH](O[CH]2S1)C(F)F

Formula

C9 H14 F2 N2 O3 S

Name

(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

PDB chain

6pm9 Chain C Residue 501 [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	6pm9 Discovery of MK-8719, a Potent O-GlcNAcase Inhibitor as a Potential Treatment for Tauopathies.
Resolution	2.86 Å
Binding residue (original residue number in PDB)	G67 Y69 K98 D174 Y219 T250 V254 W278 N280 D285 Y286 N313
Binding residue (residue number reindexed from 1)	G19 Y21 K50 D126 Y166 T197 V201 W225 N227 D232 Y233 N260
Annotation score	1
Binding affinity	BindingDB: Ki=5.70nM,EC50=53nM,IC50=7.9nM

Enzymatic activity

Enzyme Commision number

3.2.1.169: protein O-GlcNAcase.

External links

PDB	RCSB:6pm9, PDBe:6pm9, PDBj:6pm9
PDBsum	6pm9
PubMed	31487175
UniProt	O60502\|OGA_HUMAN Protein O-GlcNAcase (Gene Name=OGA)

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