Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T33124 | Target Info | |||
| Target Name | D-amino acid oxidase (DAO) | ||||
| Synonyms | Daminoacid oxidase; DAMOX; DAAO | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | DAO | ||||
| Biochemical Class | CH-NH(2) donor oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Flavin-Adenine Dinucleotide | Ligand Info | |||||
| Structure Description | Crystal structure of human D-amino acid oxidase in complex with inhibitor | PDB:7U9U | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [1] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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ILE6
3.197
GLY7
2.104
ALA8
1.929
GLY9
2.374
VAL10
2.842
ILE11
2.222
GLY12
3.289
TYR35
3.826
ALA36
2.525
ASP37
2.086
ARG38
1.801
PHE39
3.831
THR43
2.608
THR44
1.706
THR45
1.842
ASP46
4.673
VAL47
2.265
ALA48
1.825
ALA49
3.270
GLY50
2.183
LEU51
1.970
TRP52
3.858
GLN53
3.960
LEU145
4.558
ARG162
2.440
LYS163
2.791
VAL164
1.956
GLU165
4.144
CYS181
2.912
THR182
2.419
GLY183
2.956
VAL184
4.221
TRP185
2.291
ALA188
3.505
LEU189
2.723
GLY198
4.156
ARG199
4.583
GLY200
2.314
GLN201
3.971
ILE202
2.170
TYR228
3.101
ILE230
4.227
THR237
4.571
ILE241
4.755
THR280
4.703
GLY281
2.520
PHE282
3.439
ARG283
2.500
PRO284
2.629
TYR309
4.327
GLY310
4.563
HIS311
2.744
GLY312
1.779
GLY313
2.399
TYR314
2.446
GLY315
2.192
LEU316
2.613
THR317
1.819
ILE318
4.534
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4H-thieno[3,2-b]pyrrole-5-carboxylic acid | Ligand Info | |||||
| Structure Description | IN VITRO AND IN VIVO INHIBITION OF HUMAN D-AMINO ACID OXIDASE: REGULATION OF D-SERINE CONCENTRATION IN THE BRAIN | PDB:3ZNN | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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| Ligand Name: NMDA receptor modulator 2 | Ligand Info | |||||
| Structure Description | Crystal structure of human D-amino acid oxidase in complex with inhibitor | PDB:7U9S | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKK
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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 .M7I or .M7I2 or .M7I3 or :3M7I;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:53 or .A:54 or .A:55 or .A:56 or .A:96 or .A:107 or .A:215 or .A:216 or .A:217 or .A:223 or .A:224 or .A:228 or .A:230 or .A:283 or .A:313 or .A:314 or .A:317; 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-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | IN VITRO AND IN VIVO INHIBITION OF HUMAN D-AMINO ACID OXIDASE: REGULATION OF D-SERINE CONCENTRATION IN THE BRAIN | PDB:3ZNO | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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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 .SE5 or .SE52 or .SE53 or :3SE5;style chemicals stick;color identity;select .A:51 or .A:53 or .A:54 or .A:55 or .A:56 or .A:215 or .A:217 or .A:223 or .A:224 or .A:228 or .A:230 or .A:283 or .A:313 or .A:314; 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-Hydroxycoumarin | Ligand Info | |||||
| Structure Description | IN VITRO AND IN VIVO INHIBITION OF HUMAN D-AMINO ACID OXIDASE: REGULATION OF D-SERINE CONCENTRATION IN THE BRAIN | PDB:3ZNP | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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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 .SE2 or .SE22 or .SE23 or :3SE2;style chemicals stick;color identity;select .A:51 or .A:53 or .A:215 or .A:224 or .A:228 or .A:230 or .A:283 or .A:313 or .A:314; 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-Hydroxy-6-[2-(7-Hydroxy-2-Oxo-4-Phenyl-2h-Chromen-6-Yl)ethyl]pyridazin-3(2h)-One | Ligand Info | |||||
| Structure Description | Co-crystal structure of compound 3 (4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2h-chromen-6-yl)ethyl]pyridazin-3(2h)-one) and FAD bound to human DAAO at 2.4A | PDB:4QFC | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDIY224 NSPYIIPGTQ234 TVTLGGIFQL244 GNWSELNNIQ254 DHNTIWEGCC 264 RLEPTLKNAR274 IIGERTGFRP284 VRPQIRLERE294 QLRTNTEVIH307 NYGHGGYGLT 317 IHWGCALEAA327 KLFGRILEEK337
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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 .31T or .31T2 or .31T3 or :331T;style chemicals stick;color identity;select .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:215 or .A:216 or .A:217 or .A:224 or .A:225 or .A:226 or .A:228 or .A:230 or .A:240 or .A:241 or .A:242 or .A:283 or .A:313 or .A:314; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU51
3.772
TRP52
4.858
GLN53
3.116
PRO54
3.975
TYR55
2.958
LEU56
3.025
SER57
4.981
LEU215
3.597
THR216
4.168
HIS217
4.543
TYR224
2.682
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| Ligand Name: 4H-Furo[3,2-b]pyrrole-5-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human D-amino acid oxidase: bound to an inhibitor | PDB:3CUK | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [4] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLPQEA 65 DWSQQTFDYL75 LSHVHSPNAE85 NLGLFLISGY95 NLFHEAIPDP105 SWKDTVLGFR 115 KLTPRELDMF125 PDYGYGWFHT135 SLILEGKNYL145 QWLTERLTER155 GVKFFQRKVE 165 SFEEVAREGA175 DVIVNCTGVW185 AGALQRDPLL195 QPGRGQIMKV205 DAPWMKHFIL 215 THDPERGIYN225 SPYIIPGTQT235 VTLGGIFQLG245 NWSELNNIQD255 HNTIWEGCCR 265 LEPTLKNARI275 IGERTGFRPV285 RPQIRLEREQ295 LNTEVIHNYG310 HGGYGLTIHW 320 GCALEAAKLF330 GRILEEK
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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 .4P5 or .4P52 or .4P53 or :34P5;style chemicals stick;color identity;select .A:51 or .A:52 or .A:53 or .A:215 or .A:224 or .A:228 or .A:230 or .A:283 or .A:313 or .A:317; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2,3-Dihydroxypyridine | Ligand Info | |||||
| Structure Description | Crystal Structure of human DAAO in complex with coumpound 8 | PDB:3W4I | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [5] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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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 .8LG or .8LG2 or .8LG3 or :38LG;style chemicals stick;color identity;select .A:51 or .A:215 or .A:224 or .A:228 or .A:230 or .A:283 or .A:313 or .A:314; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Anthranilic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human D-Amino Acid Oxidase in complex with o-aminobenzoate | PDB:2E4A | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [6] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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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 .BE2 or .BE22 or .BE23 or :3BE2;style chemicals stick;color identity;select .A:51 or .A:53 or .A:215 or .A:224 or .A:228 or .A:230 or .A:283 or .A:313 or .A:314; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2e)-3-(3,4-Dihydroxyphenyl)-2-Iminopropanoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human D-amino acid oxidase complexed with imino-DOPA | PDB:2E82 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [6] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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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 .IM3 or .IM32 or .IM33 or :3IM3;style chemicals stick;color identity;select .A:51 or .A:53 or .A:96 or .A:215 or .A:216 or .A:217 or .A:223 or .A:224 or .A:228 or .A:230 or .A:283 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: 3-Hydroxy-5-(2-Phenylethyl)pyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of human DAAO in complex with coumpound 12 | PDB:3W4J | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | No | [5] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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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 .2LD or .2LD2 or .2LD3 or :32LD;style chemicals stick;color identity;select .A:51 or .A:53 or .A:54 or .A:215 or .A:217 or .A:223 or .A:224 or .A:228 or .A:230 or .A:283 or .A:313 or .A:314; 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-Phenethyl-4h-Furo[3,2-B]pyrrole-5-Carboxylic Acid | Ligand Info | |||||
| Structure Description | IN VITRO AND IN VIVO INHIBITION OF HUMAN D-AMINO ACID OXIDASE: REGULATION OF D-SERINE CONCENTRATION IN THE BRAIN | PDB:3ZNQ | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [2] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKK
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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 .SS8 or .SS82 or .SS83 or :3SS8;style chemicals stick;color identity;select .A:51 or .A:53 or .A:54 or .A:55 or .A:56 or .A:215 or .A:217 or .A:223 or .A:224 or .A:228 or .A:230 or .A:283 or .A:313 or .A:314 or .A:317; 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-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid | Ligand Info | |||||
| Structure Description | Co-crystal structure of compound 2 (3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid) and FAD bound to human DAAO at 2.85A | PDB:4QFD | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [3] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHLDIKVY35 ADRFTPLTTT45 DVAAGLWQPY55 LPQEADWSQQ 70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT110 VLGFRKLTPR 120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF160 QRKVESFEEV 170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM210 KHFILTHDPE 220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW260 EGCCRLEPTL 270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTTE304 VIHNYGHGGY314 GLTIHWGCAL 324 EAAKLFGRIL334 EE
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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 .31R or .31R2 or .31R3 or :331R;style chemicals stick;color identity;select .A:51 or .A:53 or .A:54 or .A:55 or .A:56 or .A:215 or .A:216 or .A:217 or .A:224 or .A:225 or .A:226 or .A:227 or .A:228 or .A:230 or .A:240 or .A:241 or .A:283 or .A:313 or .A:314 or .A:317; 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-Hydroxy-6-(2-Phenylethyl)pyridazin-4(1h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of human DAAO in complex with coumpound 13 | PDB:3W4K | ||||
| Method | X-ray diffraction | Resolution | 2.86 Å | Mutation | No | [5] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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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 .3LD or .3LD2 or .3LD3 or :33LD;style chemicals stick;color identity;select .A:51 or .A:53 or .A:215 or .A:217 or .A:223 or .A:224 or .A:228 or .A:230 or .A:283 or .A:313 or .A:314; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Hydroxy-2-Iminopropanoic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human D-Amino Acid Oxidase in Complex with Imino-Serine | PDB:2E49 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [6] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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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 .MH6 or .MH62 or .MH63 or :3MH6;style chemicals stick;color identity;select .A:215 or .A:224 or .A:228 or .A:230 or .A:283 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: 3-Hydroxyquinolin-2(1h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of human D-amino acid oxidase in complex with hydroxyquinolin-2(1H) | PDB:3G3E | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [7] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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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 .G3E or .G3E2 or .G3E3 or :3G3E;style chemicals stick;color identity;select .A:51 or .A:53 or .A:215 or .A:224 or .A:228 or .A:230 or .A:283 or .A:313 or .A:314 or .A:317; 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-Chlorothiophene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | human D-amino acid oxidase complexed with 5-chlorothiophene-2-carboxylic acid | PDB:5ZJA | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [8] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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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 .9E9 or .9E92 or .9E93 or :39E9;style chemicals stick;color identity;select .A:51 or .A:52 or .A:53 or .A:215 or .A:224 or .A:228 or .A:230 or .A:283 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: 5-Chlorothiophene-3-carboxylic acid | Ligand Info | |||||
| Structure Description | human D-amino acid oxidase complexed with 5-chlorothiophene-3-carboxylic acid | PDB:5ZJ9 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [8] |
| PDB Sequence |
MRVVVIGAGV
10 IGLSTALCIH20 ERYHSVLQPL30 DIKVYADRFT40 PLTTTDVAAG50 LWQPYLSDPN 60 NPQEADWSQQ70 TFDYLLSHVH80 SPNAENLGLF90 LISGYNLFHE100 AIPDPSWKDT 110 VLGFRKLTPR120 ELDMFPDYGY130 GWFHTSLILE140 GKNYLQWLTE150 RLTERGVKFF 160 QRKVESFEEV170 AREGADVIVN180 CTGVWAGALQ190 RDPLLQPGRG200 QIMKVDAPWM 210 KHFILTHDPE220 RGIYNSPYII230 PGTQTVTLGG240 IFQLGNWSEL250 NNIQDHNTIW 260 EGCCRLEPTL270 KNARIIGERT280 GFRPVRPQIR290 LEREQLRTGP300 SNTEVIHNYG 310 HGGYGLTIHW320 GCALEAAKLF330 GRILEEKKLS340
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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 .9E6 or .9E62 or .9E63 or :39E6;style chemicals stick;color identity;select .A:51 or .A:52 or .A:53 or .A:215 or .A:224 or .A:228 or .A:230 or .A:283 or .A:313 or .A:317; 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 a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schr?dinger Computational Platform. J Med Chem. 2022 May 12;65(9):6775-6802. | ||||
| REF 2 | Structural, kinetic, and pharmacodynamic mechanisms of D-amino acid oxidase inhibition by small molecules. J Med Chem. 2013 May 9;56(9):3710-24. | ||||
| REF 3 | Novel human D-amino acid oxidase inhibitors stabilize an active-site lid-open conformation. Biosci Rep. 2014 Aug 11;34(4):e00133. | ||||
| REF 4 | The discovery of fused pyrrole carboxylic acids as novel, potent D-amino acid oxidase (DAO) inhibitors. Bioorg Med Chem Lett. 2008 Jun 1;18(11):3386-91. | ||||
| REF 5 | 4-Hydroxypyridazin-3(2H)-one derivatives as novel D-amino acid oxidase inhibitors. J Med Chem. 2013 May 9;56(9):3582-92. | ||||
| REF 6 | Structural basis of D-DOPA oxidation by D-amino acid oxidase: alternative pathway for dopamine biosynthesis. Biochem Biophys Res Commun. 2007 Apr 6;355(2):385-91. | ||||
| REF 7 | Discovery, SAR, and pharmacokinetics of a novel 3-hydroxyquinolin-2(1H)-one series of potent D-amino acid oxidase (DAAO) inhibitors. J Med Chem. 2009 Jun 11;52(11):3576-85. | ||||
| REF 8 | Structural basis for potent inhibition of d-amino acid oxidase by thiophene carboxylic acids. Eur J Med Chem. 2018 Nov 5;159:23-34. | ||||
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