Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N6-((3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methylene)-L-lysine | Ligand Info | |||
| Canonical SMILES | CC1=NC=C(C(=C1O)C=NCCCCC(C(=O)O)N)COP(=O)(O)O | ||||
| InChI | 1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1 | ||||
| InChIKey | YQSOQJORMNSDJL-LBPRGKRZSA-N | ||||
| PubChem Compound ID | 135412779 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5TF5 CRYSTAL STRUCTURE OF HUMAN KAT-2 IN COMPLEX WITH A REVERSIBLE INHIBITOR | ||||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [1] |
| 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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|
|
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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| PDB ID: 3DC1 Crystal structure of kynurenine aminotransferase II complex with alpha-ketoglutarate | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| 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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|
GLY116
3.472
SER117
2.775
GLN118
2.823
GLN119
4.782
TYR142
3.753
TYR195
4.803
VAL197
4.332
ASN202
3.555
ASP230
3.391
PRO232
3.589
TYR233
2.626
|
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| PDB ID: 6T8P 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 | ||||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [3] |
| 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 |
|||||
|
|
GLY116
3.711
SER117
2.692
GLN118
2.946
GLN119
4.936
TYR142
3.235
TYR195
4.335
VAL197
3.831
ASN202
3.006
ASP230
3.305
PRO232
3.633
TYR233
2.500
LEU236
4.016
|
|||||
| PDB ID: 6T8Q 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 | ||||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [3] |
| 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 .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:270 or .A:322 or .A:326 or .A:354 or .A:355; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY116
3.791
SER117
2.684
GLN118
2.940
GLN119
4.910
TYR142
3.306
TYR195
4.463
VAL197
4.111
ASN202
2.957
ASP230
3.449
PRO232
3.625
TYR233
2.466
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure and mechanistic analysis of a novel human kynurenine aminotransferase-2 reversible inhibitor. doi:10.1007/s00044-017-1950-6. | ||||
| REF 2 | Substrate specificity and structure of human aminoadipate aminotransferase/kynurenine aminotransferase II. Biosci Rep. 2008 Aug;28(4):205-15. | ||||
| REF 3 | 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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