Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T82668 | Target Info | |||
| Target Name | Kynurenine oxoglutarate transaminase II (AADAT) | ||||
| Synonyms | Kynurenineoxoglutarate transaminase II; Kynurenineoxoglutarate transaminase 2; Kynurenineoxoglutarate aminotransferase II; Kynurenine/alphaaminoadipate aminotransferase, mitochondrial; Kynurenine aminotransferase II; KAT/AadAT; Alphaaminoadipate aminotransferase; AadAT; 2aminoadipate transaminase; 2aminoadipate aminotransferase | ||||
| Target Type | Preclinical Target | ||||
| Gene Name | AADAT | ||||
| Biochemical Class | Transaminase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Pyridoxal phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human KAT II-inhibitor complex | PDB:2XH1 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
ENYARFITAA
10 SAARNPSPIM33 ISLAGGLPNP43 NMFPFKTAVI53 TVENGKTIQF63 GEEMMKRALQ 73 YSPSAGIPEL83 LSWLKQLQIK93 LHNPPTIHYP103 PSQGQMDLCV113 TSGSQQGLCK 123 VFEMIINPGD133 NVLLDEPAYS143 GTLQSLHPLG153 CNIINVASDE163 SGIVPDSLRD 173 ILSRWKPEDA183 KNPQKNTPKF193 LYTVPNGNNP203 TGNSLTSERK213 KEIYELARKY 223 DFLIIEDDPY233 YFLQFNKFRV243 PTFLSMDVDG253 RVIRADSFSK263 IISSGLRIGF 273 LTGPKPLIER283 VILHIQVSTL293 HPSTFNQLMI303 SQLLHEWGEE313 GFMAHVDRVI 323 DFYSNQKDAI333 LAAADKWLTG343 LAEWHVPAAG353 MFLWIKVKGI363 NDVKELIEEK 373 AVKMGVLMLP383 GNAFYVDSSA393 PSPYLRASFS403 SASPEQMDVA413 FQVLAQLIKE 423 SL
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Pyridoxamine-5'-Phosphate | Ligand Info | |||||
| Structure Description | The crystal structure of human kynurenine aminotransferase II in complex with kynurenine | PDB:2R2N | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
MNYARFITAA
10 SAARNPSPIR20 TMTDILSRGP30 KSMISLAGGL40 PNPNMFPFKT50 AVITVENGKT 60 IQFGEEMMKR70 ALQYSPSAGI80 PELLSWLKQL90 QIKLHNPPTI100 HYPPSQGQMD 110 LCVTSGSQQG120 LCKVFEMIIN130 PGDNVLLDEP140 AYSGTLQSLH150 PLGCNIINVA 160 SDESGIVPDS170 LRDILSRWKP180 EDAKNPQKNT190 PKFLYTVPNG200 NNPTGNSLTS 210 ERKKEIYELA220 RKYDFLIIED230 DPYYFLQFNK240 FRVPTFLSMD250 VDGRVIRADS 260 FSKIISSGLR270 IGFLTGPKPL280 IERVILHIQV290 STLHPSTFNQ300 LMISQLLHEW 310 GEEGFMAHVD320 RVIDFYSNQK330 DAILAAADKW340 LTGLAEWHVP350 AAGMFLWIKV 360 KGINDVKELI370 EEKAVKMGVL380 MLPGNAFYVD390 SSAPSPYLRA400 SFSSASPEQM 410 DVAFQVLAQL420 IKESL
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| Ligand Name: Alpha-ketoglutaric acid | Ligand Info | |||||
| Structure Description | Crystal structure of kynurenine aminotransferase II complex with alpha-ketoglutarate | PDB:3DC1 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| PDB Sequence |
MNYARFITAA
10 SAARNPSPGP30 KSMISLAGGL40 PNPNMFPFKT50 AVITVENGKT60 IQFGEEMMKR 70 ALQYSPSAGI80 PELLSWLKQL90 QIKLHNPPTI100 HYPPSQGQMD110 LCVTSGSQQG 120 LCKVFEMIIN130 PGDNVLLDEP140 AYSGTLQSLH150 PLGCNIINVA160 SDESGIVPDS 170 LRDILSRWKP180 EDAKNPQKNT190 PKFLYTVPNG200 NNPTGNSLTS210 ERKKEIYELA 220 RKYDFLIIED230 DPYYFLQFNK240 FRVPTFLSMD250 VDGRVIRADS260 FSIISSGLRI 271 GFLTGPKPLI281 ERVILHIQVS291 TLHPSTFNQL301 MISQLLHEWG311 EEGFMAHVDR 321 VIDFYSNQKD331 AILAAADKWL341 TGLAEWHVPA351 AGMFLWIKVK361 GINDVKELIE 371 EKAVKMGVLM381 LPGNAFYVDS391 SAPSPYLRAS401 FSSASPEQMD411 VAFQVLAQLI 421 KESL
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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 .AKG or .AKG2 or .AKG3 or :3AKG;style chemicals stick;color identity;select .A:18 or .A:39 or .A:40 or .A:74 or .A:75 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Kynurenine Aminotransferase II Inhibitors | PDB:4GE7 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [4] |
| PDB Sequence |
MNYARFITAA
10 SAARNPSPIR20 TMTDILSRGP30 KSMISLAGGL40 PNPNMFPFKT50 AVITVENGKT 60 IQFGEEMMKR70 ALQYSPSAGI80 PELLSWLKQL90 QIKLHNPPTI100 HYPPSQGQMD 110 LCVTSGSQQG120 LKVFEMIINP131 GDNVLLDEPA141 YSGTLQSLHP151 LGCNIINVAS 161 DESGIVPDSL171 RDILSRWKPE181 DAKNPQKNTP191 KFLYTVPNGN201 NPTGNSLTSE 211 RKKEIYELAR221 KYDFLIIEDD231 PYYFLQFNSG241 RVPTFLSMDV251 DGRVIRADSF 261 SKIISSGLRI271 GFLTGPKPLI281 ERVILHIQVS291 TLHPSTFNQL301 MISQLLHEWG 311 EEGFMAHVDR321 VIDFYSNQKD331 AILAAADKWL341 TGLAEWHVPA351 AGMFLWIKVK 361 GINDVKELIE371 EKAVKMGVLM381 LPGNAFYVDS391 SAPSPYLRAS401 FSSASPEQMD 411 VAFQVLAQLI421 KESLLVP
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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 .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:118 or .A:119 or .A:120 or .A:121 or .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N6-((3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methylene)-L-lysine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN KAT-2 IN COMPLEX WITH A REVERSIBLE INHIBITOR | PDB:5TF5 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [5] |
| PDB Sequence |
MNYARFITAA
10 SAARNPSPIR20 TMTDILSRGP30 KSMISLAGGL40 PNPNMFPFKT50 AVITVENGKT 60 IQFGEEMMKR70 ALQYSPSAGI80 PELLSWLKQL90 QIKLHNPPTI100 HYPPSQGQMD 110 LCVTSGSQQG120 LCKVFEMIIN130 PGDNVLLDEP140 AYSGTLQSLH150 PLGCNIINVA 160 SDESGIVPDS170 LRDILSRWKP180 EDAKNPQKNT190 PKFLYTVPNG200 NNPTGNSLTS 210 ERKKEIYELA220 RKYDFLIIED230 DPYYFLQFNK240 FRVPTFLSMD250 VDGRVIRADS 260 FSIISSGLRI271 GFLTGPKPLI281 ERVILHIQVS291 TLHPSTFNQL301 MISQLLHEWG 311 EEGFMAHVDR321 VIDFYSNQKD331 AILAAADKWL341 TGLAEWHVPA351 AGMFLWIKVK 361 GINDVKELIE371 EKAVKMGVLM381 LPGNAFYVDS391 SAPSPYLRAS401 FSSASPEQMD 411 VAFQVLAQLI421 KESL
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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 .LLP or .LLP2 or .LLP3 or :3LLP;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:119 or .A:142 or .A:195 or .A:197 or .A:202 or .A:230 or .A:232 or .A:233 or .A:236 or .A:260 or .A:261 or .A:262 or .A:264 or .A:265 or .A:266 or .A:267 or .A:270 or .A:272 or .A:322 or .A:326 or .A:354 or .A:355; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY116
3.245
SER117
2.036
GLN118
2.422
GLN119
4.652
TYR142
2.793
TYR195
4.565
VAL197
2.991
ASN202
2.077
ASP230
3.635
PRO232
2.691
TYR233
1.813
LEU236
3.502
SER260
2.237
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-kynurenine | Ligand Info | |||||
| Structure Description | The crystal structure of human kynurenine aminotransferase II in complex with kynurenine | PDB:2R2N | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
MNYARFITAA
10 SAARNPSPIR20 TMTDILSRGP30 KSMISLAGGL40 PNPNMFPFKT50 AVITVENGKT 60 IQFGEEMMKR70 ALQYSPSAGI80 PELLSWLKQL90 QIKLHNPPTI100 HYPPSQGQMD 110 LCVTSGSQQG120 LCKVFEMIIN130 PGDNVLLDEP140 AYSGTLQSLH150 PLGCNIINVA 160 SDESGIVPDS170 LRDILSRWKP180 EDAKNPQKNT190 PKFLYTVPNG200 NNPTGNSLTS 210 ERKKEIYELA220 RKYDFLIIED230 DPYYFLQFNK240 FRVPTFLSMD250 VDGRVIRADS 260 FSKIISSGLR270 IGFLTGPKPL280 IERVILHIQV290 STLHPSTFNQ300 LMISQLLHEW 310 GEEGFMAHVD320 RVIDFYSNQK330 DAILAAADKW340 LTGLAEWHVP350 AAGMFLWIKV 360 KGINDVKELI370 EEKAVKMGVL380 MLPGNAFYVD390 SSAPSPYLRA400 SFSSASPEQM 410 DVAFQVLAQL420 IKESL
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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 .KYN or .KYN2 or .KYN3 or :3KYN;style chemicals stick;color identity;select .A:19 or .A:20 or .A:37 or .A:38 or .A:39 or .A:40 or .A:74 or .A:142 or .A:143 or .A:202 or .A:233 or .A:293 or .A:355 or .A:382 or .A:387 or .A:399; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S)-6-(4-aminopiperazin-1-yl)-11-carboxy-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,9,11-tetraen-10-olate | Ligand Info | |||||
| Structure Description | Crystal structure of human KAT II-inhibitor complex | PDB:2XH1 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
ENYARFITAA
10 SAARNPSPIM33 ISLAGGLPNP43 NMFPFKTAVI53 TVENGKTIQF63 GEEMMKRALQ 73 YSPSAGIPEL83 LSWLKQLQIK93 LHNPPTIHYP103 PSQGQMDLCV113 TSGSQQGLCK 123 VFEMIINPGD133 NVLLDEPAYS143 GTLQSLHPLG153 CNIINVASDE163 SGIVPDSLRD 173 ILSRWKPEDA183 KNPQKNTPKF193 LYTVPNGNNP203 TGNSLTSERK213 KEIYELARKY 223 DFLIIEDDPY233 YFLQFNKFRV243 PTFLSMDVDG253 RVIRADSFSK263 IISSGLRIGF 273 LTGPKPLIER283 VILHIQVSTL293 HPSTFNQLMI303 SQLLHEWGEE313 GFMAHVDRVI 323 DFYSNQKDAI333 LAAADKWLTG343 LAEWHVPAAG353 MFLWIKVKGI363 NDVKELIEEK 373 AVKMGVLMLP383 GNAFYVDSSA393 PSPYLRASFS403 SASPEQMDVA413 FQVLAQLIKE 423 SL
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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 .BF5 or .BF52 or .BF53 or :3BF5;style chemicals stick;color identity;select .A:142 or .A:202 or .A:233 or .A:263; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5-Hydroxy-4-{[(1-Hydroxy-2-Oxo-6-Phenoxy-1,2-Dihydroquinolin-3-Yl)amino]methyl}-6-Methylpyridin-3-Yl)methyl Dihydrogen Phosphate | Ligand Info | |||||
| Structure Description | Kynurenine Aminotransferase II Inhibitors | PDB:4GE7 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [4] |
| PDB Sequence |
MNYARFITAA
10 SAARNPSPIR20 TMTDILSRGP30 KSMISLAGGL40 PNPNMFPFKT50 AVITVENGKT 60 IQFGEEMMKR70 ALQYSPSAGI80 PELLSWLKQL90 QIKLHNPPTI100 HYPPSQGQMD 110 LCVTSGSQQG120 LKVFEMIINP131 GDNVLLDEPA141 YSGTLQSLHP151 LGCNIINVAS 161 DESGIVPDSL171 RDILSRWKPE181 DAKNPQKNTP191 KFLYTVPNGN201 NPTGNSLTSE 211 RKKEIYELAR221 KYDFLIIEDD231 PYYFLQFNSG241 RVPTFLSMDV251 DGRVIRADSF 261 SKIISSGLRI271 GFLTGPKPLI281 ERVILHIQVS291 TLHPSTFNQL301 MISQLLHEWG 311 EEGFMAHVDR321 VIDFYSNQKD331 AILAAADKWL341 TGLAEWHVPA351 AGMFLWIKVK 361 GINDVKELIE371 EKAVKMGVLM381 LPGNAFYVDS391 SAPSPYLRAS401 FSSASPEQMD 411 VAFQVLAQLI421 KESLLVP
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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 .0K5 or .0K52 or .0K53 or :30K5;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:121 or .A:142 or .A:195 or .A:197 or .A:202 or .A:230 or .A:232 or .A:233 or .A:260 or .A:262 or .A:263 or .A:267 or .A:270 or .A:355 or .A:399; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5-Hydroxy-4-{[(7-Hydroxy-6-Oxo-2-Phenyl-6,7-Dihydro-2h-Pyrazolo[3,4-B]pyridin-5-Yl)amino]methyl}-6-Methylpyridin-3-Yl)methyl Dihydrogen Phosphate | Ligand Info | |||||
| Structure Description | Kynurenine Aminotransferase II Inhibitors | PDB:4GEB | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [6] |
| PDB Sequence |
MNYARFITAA
10 SAARNPSPIR20 TMTDILSRGP30 KSMISLAGGL40 PNPNMFPFKT50 AVITVENGKT 60 IQFGEEMMKR70 ALQYSPSAGI80 PELLSWLKQL90 QIKLHNPPTI100 HYPPSQGQMD 110 LCVTSGSQQG120 LCKVFEMIIN130 PGDNVLLDEP140 AYSGTLQSLH150 PLGCNIINVA 160 SDESGIVPDS170 LRDILSRWKP180 EDAKNPQKNT190 PKFLYTVPNG200 NNPTGNSLTS 210 ERKKEIYELA220 RKYDFLIIED230 DPYYFLQFNS240 GRVPTFLSMD250 VDGRVIRADS 260 FSKIISSGLR270 IGFLTGPKPL280 IERVILHIQV290 STLHPSTFNQ300 LMISQLLHEW 310 GEEGFMAHVD320 RVIDFYSNQK330 DAILAAADKW340 LTGLAEWHVP350 AAGMFLWIKV 360 KGINDVKELI370 EEKAVKMGVL380 MLPGNAFYVD390 SSAPSPYLRA400 SFSSASPEQM 410 DVAFQVLAQL420 IKESLLVP
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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 .0LD or .0LD2 or .0LD3 or :30LD;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:119 or .A:121 or .A:142 or .A:195 or .A:197 or .A:202 or .A:230 or .A:232 or .A:233 or .A:260 or .A:262 or .A:263 or .A:267 or .A:270 or .A:355 or .A:399; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5-Hydroxy-4-{[(1-Hydroxy-7-Methoxy-2-Oxo-1,2-Dihydroquinolin-3-Yl)amino]methyl}-6-Methylpyridin-3-Yl)methyl Dihydrogen Phosphate | Ligand Info | |||||
| Structure Description | Kynurenine Aminotransferase II Inhibitors | PDB:4GE4 | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | Yes | [4] |
| PDB Sequence |
MNYARFITAA
10 SAARNPSPIR20 TMTDILSSMI34 SLAGGLPNPN44 MFPFKTAVIT54 VGKTIQFGEE 66 MMKRALQYSP76 SAGIPELLSW86 LKQLQIKLHN96 PPTIHYPPSQ106 GQMDLCVTSG 116 SQQGLCKVFE126 MIINPGDNVL136 LDEPAYSGTL146 QSLHPLGCNI156 INVASDESGI 166 VPDSLRDILS176 RWKPEDAKNP186 QKNTPKFLYT196 VPNGNNPTGN206 SLTSERKKEI 216 YELARKYDFL226 IIEDDPYYFL236 QFNSGRVPTF246 LSMDVDGRVI256 RADSFSKIIS 266 SGLRIGFLTG276 PKPLIERVIL286 HIQVSTLHPS296 TFNQLMISQL306 LHEWGEEGFM 316 AHVDRVIDFY326 SNQKDAILAA336 ADKWLTGLAE346 WHVPAAGMFL356 WIKVKGINDV 366 KELIEEKAVK376 MGVLMLPGNA386 FYVDSSAPSP396 YLRASFSSAS406 PEQMDVAFQV 416 LAQLIKESLL426 VP
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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 .0KE or .0KE2 or .0KE3 or :30KE;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:121 or .A:142 or .A:195 or .A:197 or .A:202 or .A:230 or .A:232 or .A:233 or .A:260 or .A:262 or .A:263 or .A:267 or .A:270 or .A:355 or .A:382 or .A:399; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER115
4.865
GLY116
3.631
SER117
2.699
GLN118
2.963
LEU121
3.917
TYR142
3.393
TYR195
4.286
VAL197
3.711
ASN202
2.772
ASP230
2.661
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| Ligand Name: (4-{[(6-Benzyl-1-Hydroxy-7-Methoxy-2-Oxo-1,2-Dihydroquinolin-3-Yl)amino]methyl}-5-Hydroxy-6-Methylpyridin-3-Yl)methyl Dihydrogen Phosphate | Ligand Info | |||||
| Structure Description | Kynurenine Aminotransferase II Inhibitors | PDB:4GE9 | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | Yes | [4] |
| PDB Sequence |
MNYARFITAA
10 SAARNPSPIR20 TMTDILSRGP30 KSMISLAGGL40 PNPNMFPFKT50 AVITVENGKT 60 IQFGEEMMKR70 ALQYSPSAGI80 PELLSWLKQL90 QIKLHNPPTI100 HYPPSQGQMD 110 LCVTSGSQQG120 LCKVFEMIIN130 PGDNVLLDEP140 AYSGTLQSLH150 PLGCNIINVA 160 SDESGIVPDS170 LRDILSRWKP180 EDAKNPQKNT190 PKFLYTVPNG200 NNPTGNSLTS 210 ERKKEIYELA220 RKYDFLIIED230 DPYYFLQFNS240 GRVPTFLSMD250 VDGRVIRADS 260 FSKIISSGLR270 IGFLTGPKPL280 IERVILHIQV290 STLHPSTFNQ300 LMISQLLHEW 310 GEEGFMAHVD320 RVIDFYSNQK330 DAILAAADKW340 LTGLAEWHVP350 AAGMFLWIKV 360 KGINDVKELI370 EEKAVKMGVL380 MLPGNAFYVD390 SSAPSPYLRA400 SFSSASPEQM 410 DVAFQVLAQL420 IKESLLVP
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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 .0L0 or .0L02 or .0L03 or :30L0;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:121 or .A:142 or .A:195 or .A:197 or .A:202 or .A:230 or .A:232 or .A:233 or .A:260 or .A:262 or .A:263 or .A:267 or .A:270 or .A:355 or .A:399; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5-Hydroxy-6-Methyl-4-{[(1-Oxo-7-Phenoxy-1,2-Dihydro[1,2,4]triazolo[4,3-A]quinolin-4-Yl)amino]methyl}pyridin-3-Yl)methyl Dihydrogen Phosphate | Ligand Info | |||||
| Structure Description | Kynurenine Aminotransferase II inhibitors | PDB:4GDY | ||||
| Method | X-ray diffraction | Resolution | 2.89 Å | Mutation | Yes | [7] |
| PDB Sequence |
MNYARFITAA
10 SAARNPSPIR20 TMTKSMISLA37 GGLPNPNMFP47 FKTAVITVEN57 GKTIQFGEEM 67 MKRALQYSPS77 AGIPELLSWL87 KQLQIKLHNP97 PTIHYPPSQG107 QMDLCVTSGS 117 QQGLCKVFEM127 IINPGDNVLL137 DEPAYSGTLQ147 SLHPLGCNII157 NVASDESGIV 167 PDSLRDILSR177 WKPEDAKNPQ187 KNTPKFLYTV197 PNGNNPTGNS207 LTSERKKEIY 217 ELARKYDFLI227 IEDDPYYFLQ237 FNSGRVPTFL247 SMDVDGRVIR257 ADSFSKIISS 267 GLRIGFLTGP277 KPLIERVILH287 IQVSTLHPST297 FNQLMISQLL307 HEWGEEGFMA 317 HVDRVIDFYS327 NQKDAILAAA337 DKWLTGLAEW347 HVPAAGMFLW357 IKVKGINDVK 367 ELIEGVLMLP383 GNAFYVDSSA393 PSPYLRASFS403 SASPEQMDVA413 FQVLAQLIKE 423 SLLVP
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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 .0X1 or .0X12 or .0X13 or :30X1;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:121 or .A:142 or .A:195 or .A:197 or .A:202 or .A:230 or .A:232 or .A:233 or .A:260 or .A:262 or .A:263 or .A:267 or .A:270 or .A:355 or .A:399; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5-Hydroxy-4-{[(1-Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl)amino]methyl}-6-Methylpyridin-3-Yl)methyl Dihydrogen Phosphate | Ligand Info | |||||
| Structure Description | Kynurenine Aminotransferase II Inhibitors | PDB:3UE8 | ||||
| Method | X-ray diffraction | Resolution | 3.22 Å | Mutation | No | [8] |
| PDB Sequence |
MNYARFITAA
10 SAARNPISLA37 GGLPNPNMFP47 FKTAVITVEN57 GKTIQFGEEM67 MKRALQYSPS 77 AGIPELLSWL87 KQLQIKLHNP97 PTIHYPPSQG107 QMDLCVTSGS117 QQGLCKVFEM 127 IINPGDNVLL137 DEPAYSGTLQ147 SLHPLGCNII157 NVASDESGIV167 PDSLRDILSR 177 WKPEDAKNPQ187 KNTPKFLYTV197 PNGNNPTGNS207 LTSERKKEIY217 ELARKYDFLI 227 IEDDPYYFLQ237 FNKFRVPTFL247 SMDVDGRVIR257 ADSFSKIISS267 GLRIGFLTGP 277 KPLIERVILH287 IQVSTLHPST297 FNQLMISQLL307 HEWGEEGFMA317 HVDRVIDFYS 327 NQKDAILAAA337 DKWLTGLAEW347 HVPAAGMFLW357 IKVKGINDVK367 ELIEEKAVKM 377 GVLMLPGNAF387 YVDSSAPSPY397 LRASFSSASP407 EQMDVAFQVL417 AQLIKESLLV 427
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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 .09M or .09M2 or .09M3 or :309M;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:121 or .A:142 or .A:145 or .A:195 or .A:197 or .A:202 or .A:230 or .A:232 or .A:233 or .A:260 or .A:261 or .A:262 or .A:263 or .A:270 or .A:355 or .A:399; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide | PDB:6T8P | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [9] |
| PDB Sequence |
GAMEMNYARF
6 ITAASAARNP16 SPIRTMMISL36 AGGLPNPNMF46 PFKTAVITVE56 NGKTIQFGEE 66 MMKRALQYSP76 SAGIPELLSW86 LKQLQIKLHN96 PPTIHYPPSQ106 GQMDLCVTSG 116 SQQGLCKVFE126 MIINPGDNVL136 LDEPAYSGTL146 QSLHPLGCNI156 INVASDESGI 166 VPDSLRDILS176 RWKPEDAKNP186 QKNTPKFLYT196 VPNGNNPTGN206 SLTSERKKEI 216 YELARKYDFL226 IIEDDPYYFL236 QFNKFRVPTF246 LSMDVDGRVI256 RADSFSIISS 267 GLRIGFLTGP277 KPLIERVILH287 IQVSTLHPST297 FNQLMISQLL307 HEWGEEGFMA 317 HVDRVIDFYS327 NQKDAILAAA337 DKWLTGLAEW347 HVPAAGMFLW357 IKVKGINDVM 377 GVLMLPGNAF387 YVDSSAPSPY397 LRASFSSASP407 EQMDVAFQVL417 AQLIKESL |
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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 .MVT or .MVT2 or .MVT3 or :3MVT;style chemicals stick;color identity;select .A:19 or .A:37 or .A:38 or .A:39 or .A:40 or .A:41 or .A:74 or .A:75 or .A:76 or .A:90 or .A:93 or .A:94 or .A:118 or .A:142 or .A:202 or .A:233 or .A:234 or .A:235 or .A:237 or .A:239 or .A:240 or .A:241 or .A:242 or .A:293 or .A:312 or .A:313 or .A:316 or .A:319 or .A:320 or .A:323 or .A:354 or .A:355 or .A:377 or .A:380 or .A:382 or .A:387 or .A:399; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE19
3.766
ALA37
4.862
GLY38
3.651
GLY39
2.579
LEU40
3.729
PRO41
4.312
TYR74
3.388
SER75
3.530
PRO76
4.036
LEU90
3.400
LYS93
3.489
LEU94
3.311
GLN118
3.488
TYR142
3.127
ASN202
3.133
TYR233
3.976
TYR234
3.806
PHE235
3.891
GLN237
3.621
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| Ligand Name: (2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide | PDB:6T8Q | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [9] |
| PDB Sequence |
AMEMNYARFI
7 TAASAARNPS17 PIRTMTDILS27 RGPKSMISLA37 GGLPNPNMFP47 FKTAVITVEN 57 GKTIQFGEEM67 MKRALQYSPS77 AGIPELLSWL87 KQLQIKLHNP97 PTIHYPPSQG 107 QMDLCVTSGS117 QQGLCKVFEM127 IINPGDNVLL137 DEPAYSGTLQ147 SLHPLGCNII 157 NVASDESGIV167 PDSLRDILSR177 WKPEDAKNPQ187 KNTPKFLYTV197 PNGNNPTGNS 207 LTSERKKEIY217 ELARKYDFLI227 IEDDPYYFLQ237 FNKFRVPTFL247 SMDVDGRVIR 257 ADSFSIISSG268 LRIGFLTGPK278 PLIERVILHI288 QVSTLHPSTF298 NQLMISQLLH 308 EWGEEGFMAH318 VDRVIDFYSN328 QKDAILAAAD338 KWLTGLAEWH348 VPAAGMFLWI 358 KVKGINDVKE368 LIEEKAVKMG378 VLMLPGNAFY388 VDSSAPSPYL398 RASFSSASPE 408 QMDVAFQVLA418 QLIKESL
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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 .MVQ or .MVQ2 or .MVQ3 or :3MVQ;style chemicals stick;color identity;select .A:118 or .A:142 or .A:143 or .A:202 or .A:233 or .A:355 or .A:382 or .A:387 or .A:399; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure-based selective targeting of the pyridoxal 5'-phosphate dependent enzyme kynurenine aminotransferase II for cognitive enhancement. J Med Chem. 2010 Aug 12;53(15):5684-9. | ||||
| REF 2 | Crystal structure of human kynurenine aminotransferase II. J Biol Chem. 2008 Feb 8;283(6):3567-3573. | ||||
| REF 3 | Substrate specificity and structure of human aminoadipate aminotransferase/kynurenine aminotransferase II. Biosci Rep. 2008 Aug;28(4):205-15. | ||||
| REF 4 | Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions. ACS Med Chem Lett. 2012 Oct 24;4(1):37-40. | ||||
| REF 5 | Crystal structure and mechanistic analysis of a novel human kynurenine aminotransferase-2 reversible inhibitor. doi:10.1007/s00044-017-1950-6. | ||||
| REF 6 | PF-04859989 as a template for structure-based drug design: identification of new pyrazole series of irreversible KAT II inhibitors with improved lipophilic efficiency. Bioorg Med Chem Lett. 2013 Apr 1;23(7):1961-6. | ||||
| REF 7 | Discovery of Hydroxamate Bioisosteres as KATII Inhibitors with Improved Oral Bioavailability and Pharmacokinetics. doi:10.1039/C2MD20166F. | ||||
| REF 8 | Discovery of Brain-Penetrant, Irreversible Kynurenine Aminotransferase II Inhibitors for Schizophrenia. ACS Med Chem Lett. 2012 Jan 25;3(3):187-92. | ||||
| REF 9 | Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors. Bioorg Med Chem Lett. 2020 Apr 15;30(8):127060. | ||||
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