Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T83011 | Target Info | |||
| Target Name | Monoamine oxidase type B (MAO-B) | ||||
| Synonyms | MAO-B; Amine oxidase [flavin-containing] B | ||||
| Target Type | Successful Target | ||||
| Gene Name | MAOB | ||||
| Biochemical Class | CH-NH(2) donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | [[(2r,3s,4s)-5-[(4as)-7,8-Dimethyl-2,4-Dioxo-4a,5-Dihydrobenzo[g]pteridin-10-Yl]-2,3,4-Trihydroxy-Pentoxy]-Hydroxy-Phosphoryl] [(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]methyl Hydrogen Phosphate | Ligand Info | |||
| Canonical SMILES | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3N2)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/C27H35N9O15P2/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/h3-4,8-9,14-16,18-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,18-,19-,20+,21+,26+/m0/s1 | ||||
| InChIKey | SDBHOOIZTSVSKT-LDVRFEIFSA-N | ||||
| PubChem Compound ID | 49866964 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2XCG Tranylcypromine-inhibited human monoamine oxidase B in complex with 2- (2-benzofuranyl)-2-imidazoline | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
NKCDVVVVGG
12 GISGMAAAKL22 LHDSGLNVVV32 LEARDRVGGR42 TYTLRNQKVK52 YVDLGGSYVG 62 PTQNRILRLA72 KELGLETYKV82 NEVERLIHHV92 KGKSYPFRGP102 FPPVWNPITY 112 LDHNNFWRTM122 DDMGREIPSD132 APWKAPLAEE142 WDNMTMKELL152 DKLCWTESAK 162 QLATLFVNLC172 VTAETHEVSA182 LWFLWYVKQC192 GGTTRIISTT202 NGGQERKFVG 212 GSGQVSERIM222 DLLGDRVKLE232 RPVIYIDQTR242 ENVLVETLNH252 EMYEAKYVIS 262 AIPPTLGMKI272 HFNPPLPMMR282 NQMITRVPLG292 SVIKCIVYYK302 EPFWRKKDYC 312 GTMIIDGEEA322 PVAYTLDDTK332 PEGNYAAIMG342 FILAHKARKL352 ARLTKEERLK 362 KLCELYAKVL372 GSLEALEPVH382 YEEKNWCEEQ392 YSGGCYTTYF402 PPGILTQYGR 412 VLRQPVDRIY422 FAGTETATHW432 SGYMEGAVEA442 GERAAREILH452 AMGKIPEDEI 462 WQSEPESVDV472 PAQPITTTFL482 ERHLPSVPGL492 LRLIGLTTI
|
|||||
|
|
VAL10
3.651
GLY11
3.250
GLY12
3.827
GLY13
3.417
ILE14
3.404
SER15
2.873
GLY16
4.262
LEU33
3.269
GLU34
2.606
ALA35
3.148
ARG36
2.843
GLY40
3.679
GLY41
3.264
ARG42
2.776
THR43
3.603
LEU56
4.110
GLY57
3.728
GLY58
3.355
SER59
3.014
TYR60
2.784
GLN65
4.912
ARG233
3.730
PRO234
3.664
VAL235
2.921
ALA263
3.444
ILE264
3.403
PRO265
3.838
LEU268
3.925
LYS271
4.598
ILE272
4.385
VAL294
3.996
LYS296
4.168
PHE343
4.332
TRP388
3.541
TYR393
3.482
SER394
4.789
GLY396
4.949
CYS397
1.672
TYR398
3.356
GLY425
3.352
THR426
2.803
GLU427
4.543
GLY434
2.797
TYR435
3.213
MET436
2.864
GLU437
4.509
ALA439
3.558
|
|||||
| PDB ID: 2XFO tranylcypromine-inhibited human monoamine oxidase B Ile199Ala mutant in complex with 2-(2-benzofuranyl)-2-imidazoline | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
NKCDVVVVGG
12 GISGMAAAKL22 LHDSGLNVVV32 LEARDRVGGR42 TYTLRNQKVK52 YVDLGGSYVG 62 PTQNRILRLA72 KELGLETYKV82 NEVERLIHHV92 KGKSYPFRGP102 FPPVWNPITY 112 LDHNNFWRTM122 DDMGREIPSD132 APWKAPLAEE142 WDNMTMKELL152 DKLCWTESAK 162 QLATLFVNLC172 VTAETHEVSA182 LWFLWYVKQC192 GGTTRIASTT202 NGGQERKFVG 212 GSGQVSERIM222 DLLGDRVKLE232 RPVIYIDQTR242 ENVLVETLNH252 EMYEAKYVIS 262 AIPPTLGMKI272 HFNPPLPMMR282 NQMITRVPLG292 SVIKCIVYYK302 EPFWRKKDYC 312 GTMIIDGEEA322 PVAYTLDDTK332 PEGNYAAIMG342 FILAHKARKL352 ARLTKEERLK 362 KLCELYAKVL372 GSLEALEPVH382 YEEKNWCEEQ392 YSGGCYTTYF402 PPGILTQYGR 412 VLRQPVDRIY422 FAGTETATHW432 SGYMEGAVEA442 GERAAREILH452 AMGKIPEDEI 462 WQSEPESVDV472 PAQPITTTFL482 ERHLPSVPGL492 LRLIGLTTI
|
|||||
|
|
VAL10
3.579
GLY11
3.187
GLY12
3.785
GLY13
3.261
ILE14
3.230
SER15
2.831
GLY16
4.193
LEU33
3.262
GLU34
2.406
ALA35
3.155
ARG36
2.844
ARG38
4.958
GLY40
3.754
GLY41
3.435
ARG42
2.707
THR43
3.652
LEU56
4.007
GLY57
3.669
GLY58
3.562
SER59
3.223
TYR60
2.753
VAL61
4.935
GLN65
4.692
ARG233
3.682
PRO234
3.683
VAL235
2.827
ALA263
3.313
ILE264
3.474
PRO265
3.801
LEU268
3.991
LYS271
4.428
ILE272
4.291
VAL294
4.047
LYS296
4.253
PHE343
4.320
TRP388
3.596
TYR393
3.461
SER394
4.697
GLY396
4.752
CYS397
1.652
TYR398
3.380
GLY425
3.221
THR426
2.727
GLU427
4.571
GLY434
2.755
TYR435
3.208
MET436
3.033
GLU437
4.513
ALA439
3.607
|
|||||
| PDB ID: 2XFU Human monoamine oxidase B with tranylcypromine | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
NKCDVVVVGG
12 GISGMAAAKL22 LHDSGLNVVV32 LEARDRVGGR42 TYTLRNQKVK52 YVDLGGSYVG 62 PTQNRILRLA72 KELGLETYKV82 NEVERLIHHV92 KGKSYPFRGP102 FPPVWNPITY 112 LDHNNFWRTM122 DDMGREIPSD132 APWKAPLAEE142 WDNMTMKELL152 DKLCWTESAK 162 QLATLFVNLC172 VTAETHEVSA182 LWFLWYVKQC192 GGTTRIISTT202 NGGQERKFVG 212 GSGQVSERIM222 DLLGDRVKLE232 RPVIYIDQTR242 ENVLVETLNH252 EMYEAKYVIS 262 AIPPTLGMKI272 HFNPPLPMMR282 NQMITRVPLG292 SVIKCIVYYK302 EPFWRKKDYC 312 GTMIIDGEEA322 PVAYTLDDTK332 PEGNYAAIMG342 FILAHKARKL352 ARLTKEERLK 362 KLCELYAKVL372 GSLEALEPVH382 YEEKNWCEEQ392 YSGGCYTTYF402 PPGILTQYGR 412 VLRQPVDRIY422 FAGTETATHW432 SGYMEGAVEA442 GERAAREILH452 AMGKIPEDEI 462 WQSEPESVDV472 PAQPITTTFL482 ERHLPSVPGL492 LRLIGLTTI
|
|||||
|
|
VAL10
3.719
GLY11
3.191
GLY12
3.807
GLY13
3.392
ILE14
3.407
SER15
2.872
GLY16
4.210
LEU33
3.341
GLU34
2.603
ALA35
3.171
ARG36
3.032
ARG38
4.949
GLY40
3.664
GLY41
3.232
ARG42
2.714
THR43
3.549
LEU56
3.836
GLY57
3.518
GLY58
3.455
SER59
3.326
TYR60
2.739
VAL61
4.936
GLN65
4.781
ARG233
3.685
PRO234
3.658
VAL235
2.902
ALA263
3.372
ILE264
3.382
PRO265
3.869
LEU268
3.992
LYS271
4.505
ILE272
4.339
VAL294
4.265
LYS296
4.055
PHE343
4.360
TRP388
3.634
TYR393
3.356
SER394
4.792
GLY396
4.889
CYS397
1.614
TYR398
3.538
GLY425
3.204
THR426
2.741
GLU427
4.635
GLY434
2.733
TYR435
3.205
MET436
2.835
GLU437
4.490
ALA439
3.621
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Potentiation of ligand binding through cooperative effects in monoamine oxidase B. J Biol Chem. 2010 Nov 19;285(47):36849-56. | ||||
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