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 | (1r)-N-(Prop-2-En-1-Yl)-2,3-Dihydro-1h-Inden-1-Amine | Ligand Info | |||
| Canonical SMILES | C=CCNC1CCC2=CC=CC=C12 | ||||
| InChI | 1S/C12H15N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h2-6,12-13H,1,7-9H2/t12-/m1/s1 | ||||
| InChIKey | RPAZWTZFMPXUKS-GFCCVEGCSA-N | ||||
| PubChem Compound ID | 5326779 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2BK4 Human Monoamine Oxidase B: I199F mutant in complex with rasagiline | ||||||
| Method | X-ray diffraction | Resolution | 1.90 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 GGTTRIFSTT202 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
|
|||||
|
|
||||||
| PDB ID: 1S2Q Crystal structure of MAOB in complex with N-propargyl-1(R)-aminoindan (Rasagiline) | ||||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [2] |
| 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
|
|||||
|
|
||||||
| 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 | [3] |
| 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
|
|||||
|
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Demonstration of isoleucine 199 as a structural determinant for the selective inhibition of human monoamine oxidase B by specific reversible inhibitors. J Biol Chem. 2005 Apr 22;280(16):15761-6. | ||||
| REF 2 | Crystal structures of monoamine oxidase B in complex with four inhibitors of the N-propargylaminoindan class. J Med Chem. 2004 Mar 25;47(7):1767-74. | ||||
| REF 3 | Potentiation of ligand binding through cooperative effects in monoamine oxidase B. J Biol Chem. 2010 Nov 19;285(47):36849-56. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.