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 | 2-(1-benzofuran-2-yl)-1H-imidazole | Ligand Info | |||
| Canonical SMILES | C1=CC=C2C(=C1)C=C(O2)C3=NC=CN3 | ||||
| InChI | 1S/C11H8N2O/c1-2-4-9-8(3-1)7-10(14-9)11-12-5-6-13-11/h1-7H,(H,12,13) | ||||
| InChIKey | VBFQIUOSXHUWCT-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3073596 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2XFN Human monoamine oxidase B in complex with 2-(2-benzofuranyl)-2- imidazoline | ||||||
| Method | X-ray diffraction | Resolution | 1.60 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
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| PDB ID: 2XFP Isatin-inhibited human monoamine oxidase B in complex with 2-(2- benzofuranyl)-2-imidazoline | ||||||
| Method | X-ray diffraction | Resolution | 1.66 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
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| 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
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| 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
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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 .XCG or .XCG2 or .XCG3 or :3XCG;style chemicals stick;color identity;select .A:84 or .A:88 or .A:101 or .A:102 or .A:103 or .A:119 or .A:164 or .A:167 or .A:168 or .A:171 or .A:199 or .A:200 or .A:201 or .A:206 or .A:314 or .A:316 or .A:326; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2XFQ Rasagiline-inhibited human monoamine oxidase B in complex with 2-(2- benzofuranyl)-2-imidazoline | ||||||
| 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
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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 .XCG or .XCG2 or .XCG3 or :3XCG;style chemicals stick;color identity;select .A:84 or .A:88 or .A:101 or .A:102 or .A:103 or .A:104 or .A:119 or .A:164 or .A:167 or .A:168 or .A:171 or .A:199 or .A:200 or .A:201 or .A:314 or .A:316 or .A:326; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| 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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