Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T62073 | Target Info | |||
| Target Name | Ornithine delta-aminotransferase (OAT) | ||||
| Synonyms | Ornithine--oxo-acid aminotransferase; Ornithine aminotransferase, mitochondrial | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | OAT | ||||
| Biochemical Class | Transaminase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid | Ligand Info | |||
| Canonical SMILES | CC1=NC=C(C(=C1O)C[NH2+]C2CC(CC2C=O)C(=O)[O-])COP(=O)(O)O | ||||
| InChI | 1S/C15H21N2O8P/c1-8-14(19)12(11(4-16-8)7-25-26(22,23)24)5-17-13-3-9(15(20)21)2-10(13)6-18/h4,6,9-10,13,17,19H,2-3,5,7H2,1H3,(H,20,21)(H2,22,23,24)/t9-,10-,13-/m0/s1 | ||||
| InChIKey | QPJGRJWUQOEMOU-KWBADKCTSA-N | ||||
| PubChem Compound ID | 163183788 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7TEV Human Ornithine Aminotransferase cocrystallized with its inhibitor, (3S,4R)-3-amino-4-(difluoromethyl)cyclopent-1-ene-1-carboxylate | ||||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [1] |
| PDB Sequence |
PPTSDDIFER
46 EYKYGAHNYH56 PLPVALERGK66 GIYLWDVEGR76 KYFDFLSSYS86 AVNQGHCHPK 96 IVNALKSQVD106 KLTLTSRAFY116 NNVLGEYEEY126 ITKLFNYHKV136 LPMNTGVEAG 146 ETACKLARKW156 GYTVKGIQKY166 KAKIVFAAGN176 FWGRTLSAIS186 SSTDPTSYDG 196 FGPFMPGFDI206 IPYNDLPALE216 RALQDPNVAA226 FMVEPIQGEA236 GVVVPDPGYL 246 MGVRELCTRH256 QVLFIADEIQ266 TGLARTGRWL276 AVDYENVRPD286 IVLLGKALSG 296 GLYPVSAVLC306 DDDIMLTIKP316 GEHGSTYGGN326 PLGCRVAIAA336 LEVLEEENLA 346 ENADKLGIIL356 RNELMKLPSD366 VVTAVRGKGL376 LNAIVIKETK386 DWDAWKVCLR 396 LRDNGLLAKP406 THGDIIRFAP416 PLVIKEDELR426 ESIEIINKTI436 LSF |
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| PDB ID: 7TED Human Ornithine Aminotransferase cocrystallized with its inhibitor, (S,E)-3-amino-4-(fluoromethylene)cyclopent-1-ene-1-carboxylate | ||||||
| Method | X-ray diffraction | Resolution | 2.63 Å | Mutation | No | [1] |
| PDB Sequence |
GPPTSDDIFE
45 REYKYGAHNY55 HPLPVALERG65 KGIYLWDVEG75 RKYFDFLSSY85 SAVNQGHCHP 95 KIVNALKSQV105 DKLTLTSRAF115 YNNVLGEYEE125 YITKLFNYHK135 VLPMNTGVEA 145 GETACKLARK155 WGYTVKGIQK165 YKAKIVFAAG175 NFWGRTLSAI185 SSSTDPTSYD 195 GFGPFMPGFD205 IIPYNDLPAL215 ERALQDPNVA225 AFMVEPIQGE235 AGVVVPDPGY 245 LMGVRELCTR255 HQVLFIADEI265 QTGLARTGRW275 LAVDYENVRP285 DIVLLGKALS 295 GGLYPVSAVL305 CDDDIMLTIK315 PGEHGSTYGG325 NPLGCRVAIA335 ALEVLEEENL 345 AENADKLGII355 LRNELMKLPS365 DVVTAVRGKG375 LLNAIVIKET385 KDWDAWKVCL 395 RLRDNGLLAK405 PTHGDIIRFA415 PPLVIKEDEL425 RESIEIINKT435 ILSF |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Rational Design, Synthesis, and Mechanism of (3S,4R)-3-Amino-4-(difluoromethyl)cyclopent-1-ene-1-carboxylic Acid: Employing a Second-Deprotonation Strategy for Selectivity of Human Ornithine Aminotransferase over GABA Aminotransferase. J Am Chem Soc. 2022 Mar 30;144(12):5629-5642. | ||||
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