Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T83875 | Target Info | |||
Target Name | Monoamine oxidase type A (MAO-A) | ||||
Synonyms | Monoamine oxidase A; Amine oxidase [flavin-containing] A | ||||
Target Type | Successful Target | ||||
Gene Name | MAOA | ||||
Biochemical Class | CH-NH(2) donor oxidoreductase | ||||
UniProt ID |
Ligand General Information | Top | ||||
---|---|---|---|---|---|
Ligand Name | Flavin-Adenine Dinucleotide | Ligand Info | |||
Canonical SMILES | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O | ||||
InChI | 1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 | ||||
InChIKey | VWWQXMAJTJZDQX-UYBVJOGSSA-N | ||||
PubChem Compound ID | 643975 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 2BXR Human Monoamine Oxidase A in complex with Clorgyline, Crystal Form A | ||||||
Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [1] |
PDB Sequence |
HMFDVVVIGG
21 GISGLSAAKL31 LTEYGVSVLV41 LEARDRVGGR51 TYTIRNEHVD61 YVDVGGAYVG 71 PTQNRILRLS81 KELGIETYKV91 NVSERLVQYV101 KGKTYPFRGW116 NPIAYLDYNN 126 LWRTIDNMGK136 EIPTDAPWEA146 QHADKWDKMT156 MKELIDKICW166 TKTARRFAYL 176 FVNINVTSEP186 HEVSALWFLW196 YVKQCGGTTR206 IFSVGQERKF219 VGGSGQVSER 229 IMDLLGDQVK239 LNHPVTHVDQ249 SSDNIIIETL259 NHEHYECKYV269 INAIPPTLTA 279 KIHFRPELPA289 ERNQLIQRLP299 MGAVIKCMMY309 YKEAFWKKKD319 YCGCMIIEDE 329 DAPISITLDD339 TKPDGSLPAI349 MGFILARKAD359 RLAKLHKEIR369 KKKICELYAK 379 VLGSQEALHP389 VHYEEKNWCE399 EQYSGGCYTA409 YFPPGIMTQY419 GRVIRQPVGR 429 IFFAGTETAT439 KWSGYMEGAV449 EAGERAAREV459 LNGLG
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ILE19
3.631
GLY20
3.181
GLY21
3.779
GLY22
3.313
ILE23
3.546
SER24
3.070
GLY25
4.420
LEU42
3.187
GLU43
2.420
ALA44
2.938
ARG45
3.078
ARG47
4.655
VAL48
4.925
GLY49
3.641
GLY50
3.406
ARG51
2.786
THR52
3.642
VAL65
3.910
GLY66
3.519
GLY67
3.236
ALA68
3.260
TYR69
2.787
VAL70
4.963
HIS242
3.704
PRO243
3.464
VAL244
2.880
ALA272
3.626
ILE273
3.101
PRO274
4.446
LEU277
3.657
ILE281
4.079
VAL303
4.102
LYS305
3.925
PHE352
3.858
TRP397
3.012
TYR402
3.471
SER403
3.969
CYS406
1.746
TYR407
3.691
GLY434
3.445
THR435
2.906
GLU436
4.772
GLY443
2.132
TYR444
3.311
MET445
2.637
GLU446
4.329
ALA448
3.560
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PDB ID: 2BXS Human Monoamine Oxidase A in complex with Clorgyline, Crystal Form B | ||||||
Method | X-ray diffraction | Resolution | 3.15 Å | Mutation | No | [1] |
PDB Sequence |
HMFDVVVIGG
21 GISGLSAAKL31 LTEYGVSVLV41 LEARDRVGGR51 TYTIRNEHVD61 YVDVGGAYVG 71 PTQNRILRLS81 KELGIETYKV91 NVSERLVQYV101 KGKTYPFRGW116 NPIAYLDYNN 126 LWRTIDNMGK136 EIPTDAPWEA146 QHADKWDKMT156 MKELIDKICW166 TKTARRFAYL 176 FVNINVTSEP186 HEVSALWFLW196 YVKQCGGTTR206 IFSVTNGGQE216 RKFVGGSGQV 226 SERIMDLLGD236 QVKLNHPVTH246 VDQSSDNIII256 ETLNHEHYEC266 KYVINAIPPT 276 LTAKIHFRPE286 LPAERNQLIQ296 RLPMGAVIKC306 MMYYKEAFWK316 KKDYCGCMII 326 EDEDAPISIT336 LDDTKPDGSL346 PAIMGFILAR356 KADRLAKLHK366 EIRKKKICEL 376 YAKVLGSQEA386 LHPVHYEEKN396 WCEEQYSGGC406 YTAYFPPGIM416 TQYGRVIRQP 426 VGRIFFAGTE436 TATKWSGYME446 GAVEAGERAA456 REVLNGLGKV466 TEKDIWVQEP 476 ESKDVPAVEI486 THTFWERNLP496 SVSGLLKIIG506
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|
ILE19
3.316
GLY20
3.440
GLY21
3.943
GLY22
3.215
ILE23
3.277
SER24
3.170
GLY25
4.604
LEU42
3.608
GLU43
2.521
ALA44
3.553
ARG45
3.629
GLY49
4.029
GLY50
3.392
ARG51
2.775
THR52
3.960
VAL65
4.261
GLY66
3.668
GLY67
3.670
ALA68
3.326
TYR69
2.811
HIS242
3.598
PRO243
3.535
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PDB ID: 2Z5Y Crystal Structure of Human Monoamine Oxidase A (G110A) with Harmine | ||||||
Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | Yes | [2] |
PDB Sequence |
HMFDVVVIGG
21 GISGLSAAKL31 LTEYGVSVLV41 LEARDRVGGR51 TYTIRNEHVD61 YVDVGGAYVG 71 PTQNRILRLS81 KELGIETYKV91 NVSERLVQYV101 KGKTYPFRAA111 FPPVWNPIAY 121 LDYNNLWRTI131 DNMGKEIPTD141 APWEAQHADK151 WDKMTMKELI161 DKICWTKTAR 171 RFAYLFVNIN181 VTSEPHEVSA191 LWFLWYVKQC201 GGTTRIFSVT211 NGGQERKFVG 221 GSGQVSERIM231 DLLGDQVKLN241 HPVTHVDQSS251 DNIIIETLNH261 EHYECKYVIN 271 AIPPTLTAKI281 HFRPELPAER291 NQLIQRLPMG301 AVIKCMMYYK311 EAFWKKKDYC 321 GCMIIEDEDA331 PISITLDDTK341 PDGSLPAIMG351 FILARKADRL361 AKLHKEIRKK 371 KICELYAKVL381 GSQEALHPVH391 YEEKNWCEEQ401 YSGGCYTAYF411 PPGIMTQYGR 421 VIRQPVGRIF431 FAGTETATKW441 SGYMEGAVEA451 GERAAREVLN461 GLGKVTEKDI 471 WVQEPESKDV481 PAVEITHTFW491 ERNLPSVSGL501 LKIIGFSTSV511 TALGFVLYKY 521 KLL
|
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|
ILE19
3.571
GLY20
3.372
GLY21
3.594
GLY22
3.323
ILE23
3.144
SER24
2.655
GLY25
4.173
LEU42
3.235
GLU43
2.596
ALA44
3.096
ARG45
2.965
ARG47
4.860
VAL48
4.938
GLY49
3.632
GLY50
3.014
ARG51
2.792
THR52
3.770
VAL65
3.633
GLY66
3.639
GLY67
3.322
ALA68
3.297
TYR69
2.961
GLN74
4.892
HIS242
3.835
PRO243
3.638
VAL244
2.932
ALA272
3.572
ILE273
3.222
PRO274
3.830
LEU277
3.651
ILE281
4.475
VAL303
3.832
LYS305
3.913
PHE352
4.234
TRP397
3.203
TYR402
3.390
SER403
4.729
CYS406
1.812
TYR407
3.365
GLY434
3.346
THR435
2.711
GLU436
4.522
GLY443
2.689
TYR444
3.325
MET445
2.711
GLU446
4.337
ALA448
3.457
|
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PDB ID: 2Z5X Crystal Structure of Human Monoamine Oxidase A with Harmine | ||||||
Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
PDB Sequence |
HMFDVVVIGG
21 GISGLSAAKL31 LTEYGVSVLV41 LEARDRVGGR51 TYTIRNEHVD61 YVDVGGAYVG 71 PTQNRILRLS81 KELGIETYKV91 NVSERLVQYV101 KGKTYPFRGA111 FPPVWNPIAY 121 LDYNNLWRTI131 DNMGKEIPTD141 APWEAQHADK151 WDKMTMKELI161 DKICWTKTAR 171 RFAYLFVNIN181 VTSEPHEVSA191 LWFLWYVKQC201 GGTTRIFSVT211 NGGQERKFVG 221 GSGQVSERIM231 DLLGDQVKLN241 HPVTHVDQSS251 DNIIIETLNH261 EHYECKYVIN 271 AIPPTLTAKI281 HFRPELPAER291 NQLIQRLPMG301 AVIKCMMYYK311 EAFWKKKDYC 321 GCMIIEDEDA331 PISITLDDTK341 PDGSLPAIMG351 FILARKADRL361 AKLHKEIRKK 371 KICELYAKVL381 GSQEALHPVH391 YEEKNWCEEQ401 YSGGCYTAYF411 PPGIMTQYGR 421 VIRQPVGRIF431 FAGTETATKW441 SGYMEGAVEA451 GERAAREVLN461 GLGKVTEKDI 471 WVQEPESKDV481 PAVEITHTFW491 ERNLPSVSGL501 LKIIGFSTSV511 TALGFVLYKY 521 KLL
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:42 or .A:43 or .A:44 or .A:45 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:52 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:74 or .A:242 or .A:243 or .A:244 or .A:272 or .A:273 or .A:274 or .A:277 or .A:281 or .A:303 or .A:305 or .A:352 or .A:397 or .A:402 or .A:403 or .A:406 or .A:407 or .A:434 or .A:435 or .A:436 or .A:443 or .A:444 or .A:445 or .A:446 or .A:448; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE19
3.480
GLY20
3.310
GLY21
3.820
GLY22
3.211
ILE23
3.198
SER24
2.645
GLY25
4.295
LEU42
3.050
GLU43
2.616
ALA44
3.019
ARG45
2.790
ARG47
4.739
VAL48
4.977
GLY49
3.626
GLY50
3.150
ARG51
2.782
THR52
3.528
VAL65
3.782
GLY66
3.649
GLY67
3.246
ALA68
3.221
TYR69
3.002
GLN74
4.875
HIS242
3.747
PRO243
3.577
VAL244
2.921
ALA272
3.567
ILE273
3.395
PRO274
4.044
LEU277
3.407
ILE281
4.372
VAL303
3.646
LYS305
4.142
PHE352
4.414
TRP397
3.407
TYR402
3.374
SER403
4.598
CYS406
1.653
TYR407
3.262
GLY434
3.158
THR435
2.682
GLU436
4.583
GLY443
3.054
TYR444
3.275
MET445
2.603
GLU446
4.308
ALA448
3.500
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References | Top | ||||
---|---|---|---|---|---|
REF 1 | Three-dimensional structure of human monoamine oxidase A (MAO A): relation to the structures of rat MAO A and human MAO B. Proc Natl Acad Sci U S A. 2005 Sep 6;102(36):12684-9. | ||||
REF 2 | Structure of human monoamine oxidase A at 2.2-A resolution: the control of opening the entry for substrates/inhibitors. Proc Natl Acad Sci U S A. 2008 Apr 15;105(15):5739-44. |
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