Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T56496 | Target Info | |||
| Target Name | Phenylethanolamine N-methyltransferase (PNMT) | ||||
| Synonyms | PNMTase; PENT; Noradrenaline N-methyltransferase | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | PNMT | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide | Ligand Info | |||
| Canonical SMILES | C1CNCC2=C1C=CC(=C2)S(=O)(=O)NC3=CC=C(C=C3)Cl | ||||
| InChI | 1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2 | ||||
| InChIKey | UVSIFVBCHJEYJP-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 12606920 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2ONY Structure of hPNMT with inhibitor 7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
ASAYQRFEPR
33 AYLRNNYAPP43 RGDLCNPNGV53 GPWKLRCLAQ63 TFATGEVSGR73 TLIDIGSGPT 83 VYQLLSACSH93 FEDITMTDFL103 EVNRQELGRW113 LQEEPGAFNW123 SMYSQHACLI 133 EGKGECWQDK143 ERQLRARVKR153 VLPIDVHQPQ163 PLGAGSPAPL173 PADALVSAFC 183 LEAVSPDLAS193 FQRALDHITT203 LLRPGGHLLL213 IGALEESWYL223 AGEARLTVVP 233 VSEEEVREAL243 VRSGYKVRDL253 RTYIMPAHLQ263 TGVDDVKGVF273 FAWAQKV |
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| PDB ID: 2ONZ Structure of K57A hPNMT with inhibitor 7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
ASAYQRFEPR
33 AYLRNNYAPP43 RGDLCNPNGV53 GPWALRCLAQ63 TFATGEVSGR73 TLIDIGSGPT 83 VYQLLSACSH93 FEDITMTDFL103 EVNRQELGRW113 LQEEPGAFNW123 SMYSQHACLI 133 EGKGECWQDK143 ERQLRARVKR153 VLPIDVHQPQ163 PLGAGSPAPL173 PADALVSAFC 183 LEAVSPDLAS193 FQRALDHITT203 LLRPGGHLLL213 IGALEESWYL223 AGEARLTVVP 233 VSEEEVREAL243 VRSGYKVRDL253 RTYIMPAHLQ263 TGVDDVKGVF273 FAWAQKV |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Enzyme adaptation to inhibitor binding: a cryptic binding site in phenylethanolamine N-methyltransferase. J Med Chem. 2007 Oct 4;50(20):4845-53. | ||||
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