Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Pyridoxal phosphate | Ligand Info | |||||
| Structure Description | (1S,3S)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid hydrochloride, a potent inhibitor of ornithine aminotransferase | PDB:6OIA | ||||
| Method | X-ray diffraction | Resolution | 1.78 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Canaline | Ligand Info | |||||
| Structure Description | HUMAN ORNITHINE AMINOTRANSFERASE COMPLEXED WITH L-CANALINE | PDB:2CAN | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
PTSDDIFERE
47 YKYGAHNYHP57 LPVALERGKG67 IYLWDVEGRK77 YFDFLSSYSA87 VNQGHCHPKI 97 VNALKSQVDK107 LTLTSRAFYN117 NVLGEYEEYI127 TKLFNYHKVL137 PMNTGVEAGE 147 TACKLARKWG157 YTVKGIQKYK167 AKIVFAAGNF177 WGRTLSAISS187 STDPTSYDGF 197 GPFMPGFDII207 PYNDLPALER217 ALQDPNVAAF227 MVEPIQGEAG237 VVVPDPGYLM 247 GVRELCTRHQ257 VLFIADEIQT267 GLARTGRWLA277 VDYENVRPDI287 VLLGKALSGG 297 LYPVSAVLCD307 DDIMLTIKPG317 EHGSTYGGNP327 LGCRVAIAAL337 EVLEEENLAE 347 NADKLGIILR357 NELMKLPSDV367 VTAVRGKGLL377 NAIVIKETKD387 WDAWKVCLRL 397 RDNGLLAKPT407 HGDIIRFAPP417 LVIKEDELRE427 SIEIINKTIL437 SF |
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| Ligand Name: 1-Amino-7-(2-methyl-3-oxido-5-((phosphonoxy)methyl)-4-pyridoxal-5-oxo-6-heptenate | Ligand Info | |||||
| Structure Description | ORNITHINE AMINOTRANSFERASE COMPLEXED WITH 5-FLUOROMETHYLORNITHINE | PDB:2OAT | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PFM or .PFM2 or .PFM3 or :3PFM;style chemicals stick;color identity;select .A:55 or .A:85 or .A:141 or .A:142 or .A:143 or .A:177 or .A:178 or .A:179 or .A:180 or .A:230 or .A:235 or .A:263 or .A:265 or .A:266 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)methyl]pyridin-4-Yl}methyl)amino]butanoic Acid | Ligand Info | |||||
| Structure Description | Human Ornithine Aminotransferase (hOAT) soaked with gamma-Aminobutyric acid | PDB:7TA1 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PLZ or .PLZ2 or .PLZ3 or :3PLZ;style chemicals stick;color identity;select .A:55 or .A:85 or .A:141 or .A:142 or .A:143 or .A:144 or .A:177 or .A:178 or .A:179 or .A:230 or .A:235 or .A:263 or .A:265 or .A:266 or .A:292; 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-[[3-Hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid | Ligand Info | |||||
| Structure Description | Human Ornithine Aminotransferase (hOAT) soaked with 5-aminovaleric acid | PDB:7TA0 | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I3B or .I3B2 or .I3B3 or :3I3B;style chemicals stick;color identity;select .A:55 or .A:85 or .A:141 or .A:142 or .A:143 or .A:177 or .A:178 or .A:179 or .A:180 or .A:230 or .A:235 or .A:263 or .A:265 or .A:266 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid | Ligand Info | |||||
| Structure Description | Ornithine Aminotransferase (OAT) with its potent inhibitor - (S)-3-amino-4,4-difluorocyclopent-1-enecarboxylic acid (SS-1-148) - 1 Hour Soaking | PDB:7LK1 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [5] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y37 or .Y372 or .Y373 or :3Y37;style chemicals stick;color identity;select .A:55 or .A:85 or .A:141 or .A:142 or .A:143 or .A:177 or .A:178 or .A:179 or .A:230 or .A:235 or .A:263 or .A:265 or .A:266 or .A:292 or .A:413; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Aminocyclohexa-1,3-diene-1-carboxylic acid | Ligand Info | |||||
| Structure Description | Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators | PDB:6V8C | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [6] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QRM or .QRM2 or .QRM3 or :3QRM;style chemicals stick;color identity;select .A:55 or .A:84 or .A:85 or .A:177 or .A:180 or .A:266 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| 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 | |||||
| Structure Description | Human Ornithine Aminotransferase cocrystallized with its inhibitor, (3S,4R)-3-amino-4-(difluoromethyl)cyclopent-1-ene-1-carboxylate | PDB:7TEV | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I1T or .I1T2 or .I1T3 or :3I1T;style chemicals stick;color identity;select .A:55 or .A:85 or .A:141 or .A:142 or .A:143 or .A:177 or .A:178 or .A:179 or .A:180 or .A:230 or .A:234 or .A:235 or .A:263 or .A:265 or .A:266 or .A:292 or .A:413; color #f3c393; 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: (1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | Ornithine Aminotransferase (OAT) cocrystallized with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclohexene-1-carboxylic acid | PDB:7LON | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [8] |
| PDB Sequence |
PTSDDIFERE
47 YKYGAHNYHP57 LPVALERGKG67 IYLWDVEGRK77 YFDFLSSYSA87 VNQGHCHPKI 97 VNALKSQVDK107 LTLTSRAFYN117 NVLGEYEEYI127 TKLFNYHKVL137 PMNTGVEAGE 147 TACKLARKWG157 YTVKGIQKYK167 AKIVFAAGNF177 WGRTLSAISS187 STDPTSYDGF 197 GPFMPGFDII207 PYNDLPALER217 ALQDPNVAAF227 MVEPIQGEAG237 VVVPDPGYLM 247 GVRELCTRHQ257 VLFIADEIQT267 GLARTGRWLA277 VDYENVRPDI287 VLLGKALSGG 297 LYPVSAVLCD307 DDIMLTIKPG317 EHGSYGGNPL328 GCRVAIAALE338 VLEEENLAEN 348 ADKLGIILRN358 ELMKLPSDVV368 TAVRGKGLLN378 AIVIKETKDW388 DAWKVCLRLR 398 DNGLLAKPTH408 GDIIRFAPPL418 VIKEDELRES428 IEIINKTILS438 F |
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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 .7QP or .7QP2 or .7QP3 or :37QP;style chemicals stick;color identity;select .B:55 or .B:85 or .B:141 or .B:142 or .B:143 or .B:177 or .B:178 or .B:179 or .B:180 or .B:230 or .B:235 or .B:263 or .B:265 or .B:266 or .B:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S,3R)-2-azaniumyl-3-hydroxybutanoate | Ligand Info | |||||
| Structure Description | Ornithine Aminotransferase (OAT) cocrystallized with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclohexene-1-carboxylic acid | PDB:7LON | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [8] |
| PDB Sequence |
PTSDDIFERE
47 YKYGAHNYHP57 LPVALERGKG67 IYLWDVEGRK77 YFDFLSSYSA87 VNQGHCHPKI 97 VNALKSQVDK107 LTLTSRAFYN117 NVLGEYEEYI127 TKLFNYHKVL137 PMNTGVEAGE 147 TACKLARKWG157 YTVKGIQKYK167 AKIVFAAGNF177 WGRTLSAISS187 STDPTSYDGF 197 GPFMPGFDII207 PYNDLPALER217 ALQDPNVAAF227 MVEPIQGEAG237 VVVPDPGYLM 247 GVRELCTRHQ257 VLFIADEIQT267 GLARTGRWLA277 VDYENVRPDI287 VLLGKALSGG 297 LYPVSAVLCD307 DDIMLTIKPG317 EHGSYGGNPL328 GCRVAIAALE338 VLEEENLAEN 348 ADKLGIILRN358 ELMKLPSDVV368 TAVRGKGLLN378 AIVIKETKDW388 DAWKVCLRLR 398 DNGLLAKPTH408 GDIIRFAPPL418 VIKEDELRES428 IEIINKTILS438 F |
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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 .THR or .THR2 or .THR3 or :3THR;style chemicals stick;color identity;select .B:55 or .B:84 or .B:85 or .B:87 or .B:292; color #f3c393; 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: Tricine | Ligand Info | |||||
| Structure Description | The crystal structure of human ornithine aminotransferase with an intermediate bound during inactivation by (1S,3S)-3-amino-4-(hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic acid. | PDB:7JX9 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [9] |
| PDB Sequence |
PTSDDIFERE
47 YKYGAHNYHP57 LPVALERGKG67 IYLWDVEGRK77 YFDFLSSYSA87 VNQGHCHPKI 97 VNALKSQVDK107 LTLTSRAFYN117 NVLGEYEEYI127 TKLFNYHKVL137 PMNTGVEAGE 147 TACKLARKWG157 YTVKGIQKYK167 AKIVFAAGNF177 WGRTLSAISS187 STDPTSYDGF 197 GPFMPGFDII207 PYNDLPALER217 ALQDPNVAAF227 MVEPIQGEAG237 VVVPDPGYLM 247 GVRELCTRHQ257 VLFIADEIQT267 GLARTGRWLA277 VDYENVRPDI287 VLLGKALSGG 297 LYPVSAVLCD307 DDIMLTIKPG317 EHGSTYGGNP327 LGCRVAIAAL337 EVLEEENLAE 347 NADKLGIILR357 NELMKLPSDV367 VTAVRGKGLL377 NAIVIKETKD387 WDAWKVCLRL 397 RDNGLLAKPT407 HGDIIRFAPP417 LVIKEDELRE427 SIEIINKTIL437 SF |
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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 .VLS or .VLS2 or .VLS3 or :3VLS;style chemicals stick;color identity;select .A:186 or .A:187 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:205 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | Ornithine Aminotransferase (OAT) cocrystallized with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclopentene-1-carboxylic acid | PDB:7LNM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [8] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y7S or .Y7S2 or .Y7S3 or :3Y7S;style chemicals stick;color identity;select .B:55 or .B:85 or .B:141 or .B:142 or .B:143 or .B:144 or .B:177 or .B:178 or .B:179 or .B:180 or .B:230 or .B:235 or .B:263 or .B:265 or .B:266 or .B:292 or .B:321 or .B:322; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid | Ligand Info | |||||
| Structure Description | Ornithine Aminotransferase (OAT) soaked with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclohexene-1-carboxylic acid | PDB:7LOM | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [8] |
| 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 GEHGSYGGNP327 LGCRVAIAAL337 EVLEEENLAE 347 NADKLGIILR357 NELMKLPSDV367 VTAVRGKGLL377 NAIVIKETKD387 WDAWKVCLRL 397 RDNGLLAKPT407 HGDIIRFAPP417 LVIKEDELRE427 SIEIINKTIL437 SF |
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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 .Y8P or .Y8P2 or .Y8P3 or :3Y8P;style chemicals stick;color identity;select .A:85 or .A:141 or .A:142 or .A:143 or .A:177 or .A:178 or .A:179 or .A:230 or .A:234 or .A:235 or .A:263 or .A:265 or .A:266 or .A:292 or .A:407 or .A:413; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3Z)-3-iminocyclohex-1-ene-1-carboxylic acid | Ligand Info | |||||
| Structure Description | Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators | PDB:6V8D | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [10] |
| PDB Sequence |
PTSDDIFERE
47 YKYGAHNYHP57 LPVALERGKG67 IYLWDVEGRK77 YFDFLSSYSA87 VNQGHCHPKI 97 VNALKSQVDK107 LTLTSRAFYN117 NVLGEYEEYI127 TKLFNYHKVL137 PMNTGVEAGE 147 TACKLARKWG157 YTVKGIQKYK167 AKIVFAAGNF177 WGRTLSAISS187 STDPTSYDGF 197 GPFMPGFDII207 PYNDLPALER217 ALQDPNVAAF227 MVEPIQGEAG237 VVVPDPGYLM 247 GVRELCTRHQ257 VLFIADEIQT267 GLARTGRWLA277 VDYENVRPDI287 VLLGKALSGG 297 LYPVSAVLCD307 DDIMLTIKPG317 EHGSTYGGNP327 LGCRVAIAAL337 EVLEEENLAE 347 NADKLGIILR357 NELMKLPSDV367 VTAVRGKGLL377 NAIVIKETKD387 WDAWKVCLRL 397 RDNGLLAKPT407 HGDIIRFAPP417 LVIKEDELRE427 SIEIINKTIL437 SF |
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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 .O78 or .O782 or .O783 or :3O78;style chemicals stick;color identity;select .A:55 or .A:85 or .A:177 or .A:178 or .A:179 or .A:180 or .A:235 or .A:266 or .A:292; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Aminobenzoic acid | Ligand Info | |||||
| Structure Description | HUMAN ORNITHINE AMINOTRANSFERASE COMPLEXED WITH THE NEUROTOXIN GABACULINE | PDB:1GBN | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
PTSDDIFERE
47 YKYGAHNYHP57 LPVALERGKG67 IYLWDVEGRK77 YFDFLSSYSA87 VNQGHCHPKI 97 VNALKSQVDK107 LTLTSRAFYN117 NVLGEYEEYI127 TKLFNYHKVL137 PMNTGVEAGE 147 TACKLARKWG157 YTVKGIQKYK167 AKIVFAAGNF177 WGRTLSAISS187 STDPTSYDGF 197 GPFMPGFDII207 PYNDLPALER217 ALQDPNVAAF227 MVEPIQGEAG237 VVVPDPGYLM 247 GVRELCTRHQ257 VLFIADEIQT267 GLARTGRWLA277 VDYENVRPDI287 VLLGKALSGG 297 LYPVSAVLCD307 DDIMLTIKPG317 EHGSTYGGNP327 LGCRVAIAAL337 EVLEEENLAE 347 NADKLGIILR357 NELMKLPSDV367 VTAVRGKGLL377 NAIVIKETKD387 WDAWKVCLRL 397 RDNGLLAKPT407 HGDIIRFAPP417 LVIKEDELRE427 SIEIINKTIL437 SF |
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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 .GAB or .GAB2 or .GAB3 or :3GAB;style chemicals stick;color identity;select .A:55 or .A:85 or .A:177 or .A:180 or .A:235 or .A:266 or .A:292 or .A:413; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | Ornithine aminotransferase inactivated by (1R,3S,4S)-3-amino-4-fluorocyclopentane-1-carboxylic acid (FCP) | PDB:5VWO | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [11] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9QJ or .9QJ2 or .9QJ3 or :39QJ;style chemicals stick;color identity;select .A:85 or .A:141 or .A:142 or .A:143 or .A:177 or .A:178 or .A:179 or .A:180 or .A:230 or .A:235 or .A:263 or .A:265 or .A:266 or .A:292; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | Ornithine Aminotransferase (OAT) cocrystallized with its potent inhibitor - (S)-3-amino-4,4-difluorocyclopent-1-enecarboxylic acid (SS-1-148) | PDB:7LK0 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [5] |
| PDB Sequence |
PTSDDIFERE
47 YKYGAHNYHP57 LPVALERGKG67 IYLWDVEGRK77 YFDFLSSYSA87 VNQGHCHPKI 97 VNALKSQVDK107 LTLTSRAFYN117 NVLGEYEEYI127 TKLFNYHKVL137 PMNTGVEAGE 147 TACKLARKWG157 YTVKGIQKYK167 AKIVFAAGNF177 WGRTLSAISS187 STDPTSYDGF 197 GPFMPGFDII207 PYNDLPALER217 ALQDPNVAAF227 MVEPIQGEAG237 VVVPDPGYLM 247 GVRELCTRHQ257 VLFIADEIQT267 GLARTGRWLA277 VDYENVRPDI287 VLLGKALSGG 297 LYPVSAVLCD307 DDIMLTIKPG317 EHGSTYGGNP327 LGCRVAIAAL337 EVLEEENLAE 347 NADKLGIILR357 NELMKLPSDV367 VTAVRGKGLL377 NAIVIKETKD387 WDAWKVCLRL 397 RDNGLLAKPT407 HGDIIRFAPP417 LVIKEDELRE427 SIEIINKTIL437 SF |
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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 .Y3D or .Y3D2 or .Y3D3 or :3Y3D;style chemicals stick;color identity;select .A:55 or .A:85 or .A:141 or .A:142 or .A:143 or .A:144 or .A:177 or .A:178 or .A:179 or .A:180 or .A:230 or .A:235 or .A:263 or .A:265 or .A:266 or .A:292 or .A:405; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | The crystal structure of human ornithine aminotransferase with an intermediate bound during inactivation by (1S,3S)-3-amino-4-(hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic acid. | PDB:7JX9 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [9] |
| PDB Sequence |
PTSDDIFERE
47 YKYGAHNYHP57 LPVALERGKG67 IYLWDVEGRK77 YFDFLSSYSA87 VNQGHCHPKI 97 VNALKSQVDK107 LTLTSRAFYN117 NVLGEYEEYI127 TKLFNYHKVL137 PMNTGVEAGE 147 TACKLARKWG157 YTVKGIQKYK167 AKIVFAAGNF177 WGRTLSAISS187 STDPTSYDGF 197 GPFMPGFDII207 PYNDLPALER217 ALQDPNVAAF227 MVEPIQGEAG237 VVVPDPGYLM 247 GVRELCTRHQ257 VLFIADEIQT267 GLARTGRWLA277 VDYENVRPDI287 VLLGKALSGG 297 LYPVSAVLCD307 DDIMLTIKPG317 EHGSTYGGNP327 LGCRVAIAAL337 EVLEEENLAE 347 NADKLGIILR357 NELMKLPSDV367 VTAVRGKGLL377 NAIVIKETKD387 WDAWKVCLRL 397 RDNGLLAKPT407 HGDIIRFAPP417 LVIKEDELRE427 SIEIINKTIL437 SF |
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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 .IF1 or .IF12 or .IF13 or :3IF1;style chemicals stick;color identity;select .A:55 or .A:85 or .A:141 or .A:142 or .A:143 or .A:177 or .A:178 or .A:179 or .A:180 or .A:230 or .A:234 or .A:235 or .A:263 or .A:265 or .A:266 or .A:292 or .A:413; 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 | Mechanism of Inactivation of Ornithine Aminotransferase by (1S,3S)-3-Amino-4-(hexafluoropropan-2-ylidenyl)cyclopentane-1-carboxylic Acid. J Am Chem Soc. 2019 Jul 10;141(27):10711-10721. | ||||
| REF 2 | Human ornithine aminotransferase complexed with L-canaline and gabaculine: structural basis for substrate recognition. Structure. 1997 Aug 15;5(8):1067-75. | ||||
| REF 3 | Crystal structure of human ornithine aminotransferase complexed with the highly specific and potent inhibitor 5-fluoromethylornithine. J Mol Biol. 1999 Jan 8;285(1):297-309. | ||||
| REF 4 | Determination of the pH dependence, substrate specificity, and turnovers of alternative substrates for human ornithine aminotransferase. J Biol Chem. 2022 Jun;298(6):101969. | ||||
| REF 5 | Turnover and Inactivation Mechanisms for (S)-3-Amino-4,4-difluorocyclopent-1-enecarboxylic Acid, a Selective Mechanism-Based Inactivator of Human Ornithine Aminotransferase. J Am Chem Soc. 2021 Jun 16;143(23):8689-8703. | ||||
| REF 6 | Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators | ||||
| REF 7 | 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. | ||||
| REF 8 | Remarkable and Unexpected Mechanism for (S)-3-Amino-4-(difluoromethylenyl)cyclohex-1-ene-1-carboxylic Acid as a Selective Inactivator of Human Ornithine Aminotransferase. J Am Chem Soc. 2021 Jun 2;143(21):8193-8207. | ||||
| REF 9 | Structural and Kinetic Analyses Reveal the Dual Inhibition Modes of Ornithine Aminotransferase by (1S,3S)-3-Amino-4-(hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic Acid (BCF(3)). ACS Chem Biol. 2021 Jan 15;16(1):67-75. | ||||
| REF 10 | Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators | ||||
| REF 11 | Selective Targeting by a Mechanism-Based Inactivator against Pyridoxal 5'-Phosphate-Dependent Enzymes: Mechanisms of Inactivation and Alternative Turnover. Biochemistry. 2017 Sep 19;56(37):4951-4961. | ||||
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