Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T19567 | Target Info | |||
| Target Name | Beta-N-acetylhexosaminidase (OGA) | ||||
| Synonyms | OGA; Nuclear cytoplasmic OGlcNAcase and acetyltransferase; Meningiomaexpressed antigen 5; MGEA5; Histone acetyltransferase; Bifunctional protein NCOAT | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MGEA5 | ||||
| Biochemical Class | Glycosylase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: MK-8719 | Ligand Info | |||||
| Structure Description | Crystal structure of the core catalytic domain of human O-GlcNAcase bound to MK-8719 | PDB:6PM9 | ||||
| Method | X-ray diffraction | Resolution | 2.86 Å | Mutation | No | [1] |
| PDB Sequence |
RFLCGVVEGF
68 YGRPWVMEQR78 KELFRRLQKW88 ELNTYLYAPK98 DDYKHRMFWR108 EMYSVEEAEQ 118 LMTLISAARE128 YEIEFIYAIS138 PGLDITFSNP148 KEVSTLKRKL158 DQVSQFGCRS 168 FALLFDDIDH178 NMCAADKEVF188 SSFAHAQVSI198 TNEIYQYLGE208 PETFLFCPTE 218 YCGTFCYPNV228 SQSPYLRTVG238 EKLLPGIEVL248 WTGPKVVSKE258 IPVESIEEVS 268 KIIKRAPVIW278 DNIHANDYDQ288 KRLFLGPYKG298 RSTELIPRLK308 GVLTNPNCEF 318 EANYVAIHTL328 ATWYKSNMNG338 VRDVLYSPQM378 ALKLALTEWL388 QEFGVPHQY |
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| Ligand Name: 2-[(2~{r},3~{s},4~{r},5~{r})-5-(Hydroxymethyl)-3,4-Bis(Oxidanyl)-1-[3-[3-(Trifluoromethyl)phenyl]propyl]pyrrolidin-2-Yl]-~{n}-Methyl-Ethanamide | Ligand Info | |||||
| Structure Description | Structure of human O-GlcNAc hydrolase with new iminocyclitol type inhibitor | PDB:5M7U | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
RFLCGVVEGF
68 YGRPWVMEQR78 KELFRRLQKW88 ELNTYLYAPK98 DDYKHRMFWR108 EMYSVEEAEQ 118 LMTLISAARE128 YEIEFIYAIS138 PGLDITFSNP148 KEVSTLKRKL158 DQVSQFGCRS 168 FALLFDDIDH178 NMCAADKEVF188 SSFAHAQVSI198 TNEIYQYLGE208 PETFLFCPTE 218 YCGTFCYPNV228 SQSPYLRTVG238 EKLLPGIEVL248 WTGPKVVSKE258 IPVESIEEVS 268 KIIKRAPVIW278 DNIHANDYDQ288 KRLFLGPYKG298 RSTELIPRLK308 GVLTNPNCEF 318 EANYVAIHTL328 ATWYKSNMND371 VLYSPQMALK381 LALTEWLQEF391 GVPHQFVPGP 542 NEKPLYTAEP552 VTLEDLQLLA562 DLFYLPYEHG572 PKGAQMLREF582 QWLRANSSVV 592 SSEKIEEWRS609 RAAKFEEMCG619 LVMGMFTRLS629 NCANRTILYD639 MYSYVWDIKS 649 IMSMVKSFVQ659 WLGCLIGDQE677 PWAFRGGLAG687 EFQRLLPI
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| Ligand Name: (3aR,5R,6S,7R,7aR)-2-(Ethylamino)-3a,6,7,7a-tetrahydro-5-(hydroxymethyl)-5H-pyrano[3,2-d]thiazole-6,7-diol | Ligand Info | |||||
| Structure Description | Structure of human O-GlcNAc hydrolase with bound transition state analog ThiametG | PDB:5M7S | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
RRFLCGVVEG
67 FYGRPWVMEQ77 RKELFRRLQK87 WELNTYLYAP97 KDDYKHRMFW107 REMYSVEEAE 117 QLMTLISAAR127 EYEIEFIYAI137 SPGLDITFSN147 PKEVSTLKRK157 LDQVSQFGCR 167 SFALLFDDID177 HNMCAADKEV187 FSSFAHAQVS197 ITNEIYQYLG207 EPETFLFCPT 217 EYCGTFCYPN227 VSQSPYLRTV237 GEKLLPGIEV247 LWTGPKVVSK257 EIPVESIEEV 267 SKIIKRAPVI277 WDNIHANDYD287 QKRLFLGPYK297 GRSTELIPRL307 KGVLTNPNCE 317 FEANYVAIHT327 LATWYKSNMN337 VLYSPQMALK381 LALTEWLQEF391 GVPHQFVPGP 542 NEKPLYTAEP552 VTLEDLQLLA562 DLFYLPYEHG572 PKGAQMLREF582 QWLRANSSVV 592 SSEKIEEWRS609 RAAKFEEMCG619 LVMGMFTRLS629 NCANRTILYD639 MYSYVWDIKS 649 IMSMVKSFVQ659 WLGCEPWAFR682 GGLAGEFQRL692 LPI
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NHT or .NHT2 or .NHT3 or :3NHT;style chemicals stick;color identity;select .A:67 or .A:68 or .A:69 or .A:98 or .A:174 or .A:175 or .A:215 or .A:219 or .A:250 or .A:254 or .A:255 or .A:278 or .A:280 or .A:283 or .A:285 or .A:286 or .A:313; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (5R,6R,7R,8S)-8-(acetylamino)-6,7-dihydroxy-5-(hydroxymethyl)-2-(phenylcarbamoyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium | Ligand Info | |||||
| Structure Description | Structure of human O-GlcNAc hydrolase with PugNAc type inhibitor | PDB:5M7T | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
RFLCGVVEGF
68 YGRPWVMEQR78 KELFRRLQKW88 ELNTYLYAPK98 DDYKHRMFWR108 EMYSVEEAEQ 118 LMTLISAARE128 YEIEFIYAIS138 PGLDITFSNP148 KEVSTLKRKL158 DQVSQFGCRS 168 FALLFDDIDH178 NMCAADKEVF188 SSFAHAQVSI198 TNEIYQYLGE208 PETFLFCPTE 218 YCGTFCYPNV228 SQSPYLRTVG238 EKLLPGIEVL248 WTGPKVVSKE258 IPVESIEEVS 268 KIIKRAPVIW278 DNIHANDYDQ288 KRLFLGPYKG298 RSTELIPRLK308 GVLTNPNCEF 318 EANYVAIHTL328 ATWYKSNMND371 VLYSPQMALK381 LALTEWLQEF391 GVPHQFVPGP 542 NEKPLYTAEP552 VTLEDLQLLA562 DLFYLPYEHG572 PKGAQMLREF582 QWLRANSSVV 592 SVKDSEKIEE606 WRSRAAKFEE616 MCGLVMGMFT626 RLSNCANRTI636 LYDMYSYVWD 646 IKSIMSMVKS656 FVQWLGCRSH666 SQEPWAFRGG684 LAGEFQRLLP694 I |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GDV or .GDV2 or .GDV3 or :3GDV;style chemicals stick;color identity;select .A:67 or .A:68 or .A:69 or .A:98 or .A:174 or .A:175 or .A:215 or .A:219 or .A:223 or .A:250 or .A:254 or .A:278 or .A:280 or .A:283 or .A:285 or .A:286 or .A:313; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3aR,5R,6S,7R,7aR)-2-(Ethylamino)-3a,6,7,7a-tetrahydro-5-(hydroxymethyl)-5H-pyrano[3,2-d]thiazole-6,7-diol | Ligand Info | |||||
| Structure Description | Crystal structure of the core catalytic domain of human O-GlcNAcase complexed with Thiamet G | PDB:5UHL | ||||
| Method | X-ray diffraction | Resolution | 3.14 Å | Mutation | No | [3] |
| PDB Sequence |
RRFLCGVVEG
67 FYGRPWVMEQ77 RKELFRRLQK87 WELNTYLYAP97 KDDYKHRMFW107 REMYSVEEAE 117 QLMTLISAAR127 EYEIEFIYAI137 SPGLDITFSN147 PKEVSTLKRK157 LDQVSQFGCR 167 SFALLFDDID177 HNMCAADKEV187 FSSFAHAQVS197 ITNEIYQYLG207 EPETFLFCPT 217 EYCGTFCYPN227 VSQSPYLRTV237 GEKLLPGIEV247 LWTGPKVVSK257 EIPVESIEEV 267 SKIIKRAPVI277 WDNIHANDYD287 QKRLFLGPYK297 GRSTELIPRL307 KGVLTNPNCE 317 FEANYVAIHT327 LATWYKSNMN337 GVRVLYSPQM378 ALKLALTEWL388 QEFG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8BJ or .8BJ2 or .8BJ3 or :38BJ;style chemicals stick;color identity;select .A:67 or .A:68 or .A:69 or .A:98 or .A:174 or .A:175 or .A:215 or .A:219 or .A:248 or .A:250 or .A:254 or .A:255 or .A:278 or .A:280 or .A:283 or .A:285 or .A:286 or .A:313; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Pugnac | Ligand Info | |||||
| Structure Description | Crystal structure of the core catalytic domain of human O-GlcNAcase complexed with PUGNAc | PDB:5UHO | ||||
| Method | X-ray diffraction | Resolution | 3.21 Å | Mutation | No | [4] |
| PDB Sequence |
RRFLCGVVEG
67 FYGRPWVMEQ77 RKELFRRLQK87 WELNTYLYAP97 KDDYKHRMFW107 REMYSVEEAE 117 QLMTLISAAR127 EYEIEFIYAI137 SPGLDITFSN147 PKEVSTLKRK157 LDQVSQFGCR 167 SFALLFDDID177 HNMCAADKEV187 FSSFAHAQVS197 ITNEIYQYLG207 EPETFLFCPT 217 EYCGTFCYPN227 VSQSPYLRTV237 GEKLLPGIEV247 LWTGPKVVSK257 EIPVESIEEV 267 SKIIKRAPVI277 WDNIHANDYD287 QKRLFLGPYK297 GRSTELIPRL307 KGVLTNPNCE 317 FEANYVAIHT327 LATWYKSNMN337 GVRVLYSPQM378 ALKLALTEWL388 QEFG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OAN or .OAN2 or .OAN3 or :3OAN;style chemicals stick;color identity;select .A:67 or .A:68 or .A:69 or .A:98 or .A:174 or .A:175 or .A:215 or .A:219 or .A:223 or .A:250 or .A:254 or .A:255 or .A:278 or .A:280 or .A:283 or .A:285 or .A:286 or .A:313; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of MK-8719, a Potent O-GlcNAcase Inhibitor as a Potential Treatment for Tauopathies. J Med Chem. 2019 Nov 27;62(22):10062-10097. | ||||
| REF 2 | Structural and functional insight into human O-GlcNAcase. Nat Chem Biol. 2017 Jun;13(6):610-612. | ||||
| REF 3 | Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition | ||||
| REF 4 | Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition | ||||
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