Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Ademetionine | Ligand Info | |||||
| Structure Description | Structure of hPNMT with inhibitor 3-fluoromethyl-7-thiomorpholinosulfonamide-THIQ and AdoMet | PDB:2G72 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
APGQAAVASA
26 YQRFEPRAYL36 RNNYAPPRGD46 LCNPNGVGPW56 KLRCLAQTFA66 TGEVSGRTLI 76 DIGSGPTVYQ86 LLSACSHFED96 ITMTDFLEVN106 RQELGRWLQE116 EPGAFNWSMY 126 SQHACLIEGK136 GECWQDKERQ146 LRARVKRVLP156 IDVHQPQPLG166 AGSPAPLPAD 176 ALVSAFCLEA186 VSPDLASFQR196 ALDHITTLLR206 PGGHLLLIGA216 LEESWYLAGE 226 ARLTVVPVSE236 EEVREALVRS246 GYKVRDLRTY256 IMPAHLQTGV266 DDVKGVFFAW 276 AQKV
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VAL23
4.986
TYR27
3.578
PHE30
4.565
TYR35
2.491
TYR40
2.657
ILE78
4.966
GLY79
2.722
SER80
3.202
GLY81
3.029
PRO82
4.661
THR83
3.394
TYR85
2.823
GLN86
4.155
ASP101
2.613
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Norepinephrine | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex With Noradrenaline and AdoHcy | PDB:3HCD | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [2] |
| 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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| Ligand Name: Adenine | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and Adenine | PDB:3KPV | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADE or .ADE2 or .ADE3 or :3ADE;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:57 or .A:182 or .A:216 or .A:219 or .A:222 or .A:267 or .A:269; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SKF-29661 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN PNMT COMPLEXED WITH SK&F 29661 AND ADOHCY(SAH) | PDB:1HNN | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [4] |
| PDB Sequence |
AVASAYQRFE
31 PRAYLRNNYA41 PPRGDLCNPN51 GVGPWKLRCL61 AQTFATGEVS71 GRTLIDIGSG 81 PTVYQLLSAC91 SHFEDITMTD101 FLEVNRQELG111 RWLQEEPGAF121 NWSMYSQHAC 131 LIEGKGECWQ141 DKERQLRARV151 KRVLPIDVHQ161 PQPLGAGSPA171 PLPADALVSA 181 FCLEAVSPDL191 ASFQRALDHI201 TTLLRPGGHL211 LLIGALEESW221 YLAGEARLTV 231 VPVSEEEVRE241 ALVRSGYKVR251 DLRTYIMPAH261 LQTGVDDVKG271 VFFAWAQKVG 281 L
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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 .SKF or .SKF2 or .SKF3 or :3SKF;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: LY134046 | Ligand Info | |||||
| Structure Description | The structure of Phenylethanolamine N-methyltransferase in complex with S-adenosylhomocysteine and the inhibitor LY134046 | PDB:1N7I | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [5] |
| PDB Sequence |
AVASAYQRFE
31 PRAYLRNNYA41 PPRGDLCNPN51 GVGPWKLRCL61 AQTFATGEVS71 GRTLIDIGSG 81 PTVYQLLSAC91 SHFEDITMTD101 FLEVNRQELG111 RWLQEEPGAF121 NWSMYSQHAC 131 LIEGKGECWQ141 DKERQLRARV151 KRVLPIDVHQ161 PQPLGAGSPA171 PLPADALVSA 181 FCLEAVSPDL191 ASFQRALDHI201 TTLLRPGGHL211 LLIGALEESW221 YLAGEARLTV 231 VPVSEEEVRE241 ALVRSGYKVR251 DLRTYIMPAH261 LQTGVDDVKG271 VFFAWAQKVG 281 L
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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 .LY1 or .LY12 or .LY13 or :3LY1;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Octopamine | Ligand Info | |||||
| Structure Description | Structure of PNMT complexed with S-adenosyl-L-homocysteine and the acceptor substrate octopamine | PDB:2AN4 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [6] |
| 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 FAWAQKVG |
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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 .OTR or .OTR2 or .OTR3 or :3OTR;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:186 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Resorcinol | Ligand Info | |||||
| Structure Description | Crystal structure of human PNMT in complex adohcy, resorcinol and imidazole | PDB:4DM3 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RCO or .RCO2 or .RCO3 or :3RCO;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:57 or .A:182 or .A:216 or .A:219 or .A:222 or .A:267 or .A:269; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SKF-64139 | Ligand Info | |||||
| Structure Description | Structure of human pnmt complexed with cofactor product adohcy and inhibitor SK&F 64139 | PDB:1YZ3 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [8] |
| PDB Sequence |
PGQAAVASAY
27 QRFEPRAYLR37 NNYAPPRGDL47 CNPNGVGPWK57 LRCLAQTFAT67 GEVSGRTLID 77 IGSGPTVYQL87 LSACSHFEDI97 TMTDFLEVNR107 QELGRWLQEE117 PGAFNWSMYS 127 QHACLIEGKG137 ECWQDKERQL147 RARVKRVLPI157 DVHQPQPLGA167 GSPAPLPADA 177 LVSAFCLEAV187 SPDLASFQRA197 LDHITTLLRP207 GGHLLLIGAL217 EESWYLAGEA 227 RLTVVPVSEE237 EVREALVRSG247 YKVRDLRTYI257 MPAHLQTGVD267 DVKGVFFAWA 277 QKV
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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 .SKA or .SKA2 or .SKA3 or :3SKA;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-amino-5-hydroxy-benzimidazole | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 2-amino-1H-benzo[d]imidazol-6-ol | PDB:3KR0 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .172 or .1722 or .1723 or :3172;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-Iodo-1,2,3,4-tetrahydroisoquinoline | Ligand Info | |||||
| Structure Description | The structure of Phenylethanolamine N-methyltransferase in complex with S-adenosylhomocysteine and an iodinated inhibitor | PDB:1N7J | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [5] |
| PDB Sequence |
AVASAYQRFE
31 PRAYLRNNYA41 PPRGDLCNPN51 GVGPWKLRCL61 AQTFATGEVS71 GRTLIDIGSG 81 PTVYQLLSAC91 SHFEDITMTD101 FLEVNRQELG111 RWLQEEPGAF121 NWSMYSQHAC 131 LIEGKGECWQ141 DKERQLRARV151 KRVLPIDVHQ161 PQPLGAGSPA171 PLPADALVSA 181 FCLEAVSPDL191 ASFQRALDHI201 TTLLRPGGHL211 LLIGALEESW221 YLAGEARLTV 231 VPVSEEEVRE241 ALVRSGYKVR251 DLRTYIMPAH261 LQTGVDDVKG271 VFFAWAQKVG 281 L
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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 .IDI or .IDI2 or .IDI3 or :3IDI;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 9-{5-S-[2-({[(3s)-7-Nitro-1,2,3,4-Tetrahydroisoquinolin-3-Yl]methyl}amino)ethyl]-5-Thio-Alpha-L-Lyxofuranosyl}-9h-Purin-6-Amine | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex with bisubstrate inhibitor (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((2-(((7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl)amino)ethyl)thio)methyl)tetrahydrofuran-3,4-diol | PDB:4MIK | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [9] |
| PDB Sequence |
AYQRFEPRAY
35 LRNNYAPPRG45 DLCNPNGVGP55 WKLRCLAQTF65 ATGEVSGRTL75 IDIGSGPTVY 85 QLLSACSHFE95 DITMTDFLEV105 NRQELGRWLQ115 EEPGAFNWSM125 YSQHACLIEG 135 KGECWQDKER145 QLRARVKRVL155 PIDVHQPQPL165 GAGSPAPLPA175 DALVSAFCLE 185 AVSPDLASFQ195 RALDHITTLL205 RPGGHLLLIG215 ALEESWYLAG225 EARLTVVPVS 235 EEEVREALVR245 SGYKVRDLRT255 YIMPAHLQTG265 VDDVKGVFFA275 WAQKV |
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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 .JIL or .JIL2 or .JIL3 or :3JIL;style chemicals stick;color identity;select .A:27 or .A:30 or .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:85 or .A:101 or .A:102 or .A:103 or .A:106 or .A:157 or .A:158 or .A:159 or .A:160 or .A:181 or .A:182 or .A:183 or .A:185 or .A:186 or .A:187 or .A:216 or .A:219 or .A:222 or .A:229 or .A:231 or .A:258 or .A:266 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR27
2.737
PHE30
2.977
TYR35
2.000
ASN39
3.029
TYR40
2.967
ARG44
3.350
VAL53
2.695
LYS57
2.011
ILE78
4.142
GLY79
3.089
SER80
4.810
GLY81
2.447
PRO82
3.331
TYR85
4.736
ASP101
2.537
PHE102
2.773
LEU103
2.151
ASN106
2.188
ILE157
2.522
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| Ligand Name: (3r)-3-(Fluoromethyl)-7-(Thiomorpholin-4-Ylsulfonyl)-1,2,3,4-Tetrahydroisoquinoline | Ligand Info | |||||
| Structure Description | Structure of hPNMT with inhibitor 3-fluoromethyl-7-thiomorpholinosulfonamide-THIQ and AdoMet | PDB:2G72 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
APGQAAVASA
26 YQRFEPRAYL36 RNNYAPPRGD46 LCNPNGVGPW56 KLRCLAQTFA66 TGEVSGRTLI 76 DIGSGPTVYQ86 LLSACSHFED96 ITMTDFLEVN106 RQELGRWLQE116 EPGAFNWSMY 126 SQHACLIEGK136 GECWQDKERQ146 LRARVKRVLP156 IDVHQPQPLG166 AGSPAPLPAD 176 ALVSAFCLEA186 VSPDLASFQR196 ALDHITTLLR206 PGGHLLLIGA216 LEESWYLAGE 226 ARLTVVPVSE236 EEVREALVRS246 GYKVRDLRTY256 IMPAHLQTGV266 DDVKGVFFAW 276 AQKV
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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 .F21 or .F212 or .F213 or :3F21;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:45 or .A:53 or .A:54 or .A:57 or .A:85 or .A:126 or .A:182 or .A:186 or .A:216 or .A:219 or .A:222 or .A:231 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-Aminobenzimidazole | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 2-Aminobenzimidazole | PDB:3KQS | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AX7 or .AX72 or .AX73 or :3AX7;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:219 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r)-N-(4-Chlorophenyl)-3-(Hydroxymethyl)-1,2,3,4-Tetrahydroisoquinoline-7-Sulfonamide | Ligand Info | |||||
| Structure Description | Structure of hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy | PDB:2G8N | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [10] |
| PDB Sequence |
VASAYQRFEP
32 RAYLRNNYAP42 PRGDLCNPNG52 VGPWKLRCLA62 QTFATGEVSG72 RTLIDIGSGP 82 TVYQLLSACS92 HFEDITMTDF102 LEVNRQELGR112 WLQEEPGAFN122 WSMYSQHACL 132 IEGKGECWQD142 KERQLRARVK152 RVLPIDVHQP162 QPLGAGSPAP172 LPADALVSAF 182 CLEAVSPDLA192 SFQRALDHIT202 TLLRPGGHLL212 LIGALEESWY222 LAGEARLTVV 232 PVSEEEVREA242 LVRSGYKVRD252 LRTYIMPAHL262 QTGVDDVKGV272 FFAWAQKV |
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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 .F83 or .F832 or .F833 or :3F83;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:45 or .A:47 or .A:53 or .A:54 or .A:57 or .A:58 or .A:85 or .A:126 or .A:182 or .A:186 or .A:216 or .A:219 or .A:222 or .A:231 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR35
3.195
ASN39
2.995
TYR40
3.366
ARG44
3.226
GLY45
4.593
LEU47
4.861
VAL53
3.252
GLY54
3.462
LYS57
4.053
LEU58
3.785
TYR85
3.613
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (3r)-3-(Fluoromethyl)-N-(3,3,3-Trifluoropropyl)-1,2,3,4-Tetrahydroisoquinoline-7-Sulfonamide | Ligand Info | |||||
| Structure Description | Structure of hPNMT with inhibitor 3-fluoromethyl-7-trifluoropropyl-THIQ and AdoHcy | PDB:2G71 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
AAVASAYQRF
30 EPRAYLRNNY40 APPRGDLCNP50 NGVGPWKLRC60 LAQTFATGEV70 SGRTLIDIGS 80 GPTVYQLLSA90 CSHFEDITMT100 DFLEVNRQEL110 GRWLQEEPGA120 FNWSMYSQHA 130 CLIEGKGECW140 QDKERQLRAR150 VKRVLPIDVH160 QPQPLGAGSP170 APLPADALVS 180 AFCLEAVSPD190 LASFQRALDH200 ITTLLRPGGH210 LLLIGALEES220 WYLAGEARLT 230 VVPVSEEEVR240 EALVRSGYKV250 RDLRTYIMPA260 HLQTGVDDVK270 GVFFAWAQKV 280 G
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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 .FTS or .FTS2 or .FTS3 or :3FTS;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:45 or .A:47 or .A:53 or .A:54 or .A:57 or .A:126 or .A:182 or .A:186 or .A:216 or .A:219 or .A:222 or .A:231 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-amino-1H-Benzimidazol-7-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 2-amino-1H-benzo[d]imidazol-7-ol | PDB:3KQY | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ES0 or .ES02 or .ES03 or :3ES0;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:219 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 5'-S-(3-{[(3r)-1,2,3,4-Tetrahydroisoquinolin-3-Ylcarbonyl]amino}propyl)-5'-Thioadenosine | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex with bisubstrate inhibitor N-(3-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)propyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide | PDB:4MQ4 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [11] |
| PDB Sequence |
APGQAAVASA
26 YQRFEPRAYL36 RNNYAPPRGD46 LCNPNGVGPW56 KLRCLAQTFA66 TGEVSGRTLI 76 DIGSGPTVYQ86 LLSACSHFED96 ITMTDFLEVN106 RQELGRWLQE116 EPGAFNWSMY 126 SQHACLIEGK136 GECWQDKERQ146 LRARVKRVLP156 IDVHQPQPLG166 AGSPAPLPAD 176 ALVSAFCLEA186 VSPDLASFQR196 ALDHITTLLR206 PGGHLLLIGA216 LEESWYLAGE 226 ARLTVVPVSE236 EEVREALVRS246 GYKVRDLRTY256 IMPAHLQTGV266 DDVKGVFFAW 276 AQKV
|
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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 .2D5 or .2D52 or .2D53 or :32D5;style chemicals stick;color identity;select .A:23 or .A:27 or .A:30 or .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:54 or .A:57 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:85 or .A:101 or .A:102 or .A:103 or .A:106 or .A:157 or .A:158 or .A:159 or .A:160 or .A:181 or .A:182 or .A:183 or .A:185 or .A:186 or .A:187 or .A:216 or .A:219 or .A:222 or .A:231 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL23
3.868
TYR27
2.769
PHE30
2.895
TYR35
2.028
ASN39
2.387
TYR40
2.437
ARG44
2.792
VAL53
1.979
GLY54
4.419
LYS57
1.834
ILE78
4.136
GLY79
3.198
SER80
4.410
GLY81
2.427
PRO82
3.936
TYR85
4.244
ASP101
1.980
PHE102
2.713
LEU103
2.838
|
|||||
| Ligand Name: cis-(1R,2S)-2-Amino-1,2,3,4-tetrahydronaphthalen-1-OL | Ligand Info | |||||
| Structure Description | Structure of PNMT with S-adenosyl-L-homocysteine and the semi-rigid analogue acceptor substrate cis-(1R,2S)-2-amino-1-tetralol. | PDB:2AN3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [6] |
| PDB Sequence |
VASAYQRFEP
32 RAYLRNNYAP42 PRGDLCNPNG52 VGPWKLRCLA62 QTFATGEVSG72 RTLIDIGSGP 82 TVYQLLSACS92 HFEDITMTDF102 LEVNRQELGR112 WLQEEPGAFN122 WSMYSQHACL 132 IEGKGECWQD142 KERQLRARVK152 RVLPIDVHQP162 QPLGAGSPAP172 LPADALVSAF 182 CLEAVSPDLA192 SFQRALDHIT202 TLLRPGGHLL212 LIGALEESWY222 LAGEARLTVV 232 PVSEEEVREA242 LVRSGYKVRD252 LRTYIMPAHL262 QTGVDDVKGV272 FFAWAQKV |
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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 .CTL or .CTL2 or .CTL3 or :3CTL;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:186 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex With anti-9-amino-5-(trifluromethyl) benzonorbornene and AdoHcy | PDB:3HCC | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
VASAYQRFEP
32 RAYLRNNYAP42 PRGDLCNPNG52 VGPWKLRCLA62 QTFATGEVSG72 RTLIDIGSGP 82 TVYQLLSACS92 HFEDITMTDF102 LEVNRQELGR112 WLQEEPGAFN122 WSMYSQHACL 132 IEGKGECWQD142 KERQLRARVK152 RVLPIDVHQP162 QPLGAGSPAP172 LPADALVSAF 182 CLEAVSPDLA192 SFQRALDHIT202 TLLRPGGHLL212 LIGALEESWY222 LAGEARLTVV 232 PVSEEEVREA242 LVRSGYKVRD252 LRTYIMPAHL262 QTGVDDVKGV272 FFAWAQKVG |
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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 .LT3 or .LT32 or .LT33 or :3LT3;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:85 or .A:182 or .A:186 or .A:216 or .A:219 or .A:222 or .A:231 or .A:258 or .A:267 or .A:269 or .A:271 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1H-Benzimidazol-2-amine, 5-chloro- | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 5-chloro-1H-benzo[d]imidazol-2-amine | PDB:3KR1 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VGD or .VGD2 or .VGD3 or :3VGD;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-fluoro-1H-benzimidazol-2-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 5-fluoro-1H-benzo[d]imidazol-2-amine | PDB:3KR2 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ET2 or .ET22 or .ET23 or :3ET2;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Formanilide | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and Formanilide | PDB:3KQV | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAN or .FAN2 or .FAN3 or :3FAN;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S)-3-hydroxy-2,3-dihydro-1H-indole-5,6-dione | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex With Noradrenochrome and AdoHcy | PDB:3HCB | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LT2 or .LT22 or .LT23 or :3LT2;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:85 or .A:182 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Aminoisoquinoline | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 1-Aminoisoquinoline | PDB:3KPW | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1SQ or .1SQ2 or .1SQ3 or :31SQ;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:216 or .A:219 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Amino-1-methylbenzimidazole | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 2-Amino-1-methylbenzimidazole | PDB:3KQT | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ES7 or .ES72 or .ES73 or :3ES7;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:216 or .A:219 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Bromo-1H-imidazole | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 4-Bromo-1H-imidazole | PDB:3KQM | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ES3 or .ES32 or .ES33 or :3ES3;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:219 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Hydroxyquinoline | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 4-quinolinol | PDB:3KPU | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ES1 or .ES12 or .ES13 or :3ES1;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:85 or .A:182 or .A:219 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Aminoquinoline | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 6-Aminoquinoline | PDB:3KQP | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ES5 or .ES52 or .ES53 or :3ES5;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Chlorooxindole | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 6-Chlorooxindole | PDB:3KPY | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ES2 or .ES22 or .ES23 or :3ES2;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Chloropurine | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 6-Chloropurine | PDB:3KQO | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ES4 or .ES42 or .ES43 or :3ES4;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:85 or .A:182 or .A:216 or .A:219 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol | Ligand Info | |||||
| Structure Description | Structure of human PNMT in complex with inhibitor 3-hydroxymethyl-7-nitro-THIQ and AdoMet (SAM) | PDB:2G70 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
QAAVASAYQR
29 FEPRAYLRNN39 YAPPRGDLCN49 PNGVGPWKLR59 CLAQTFATGE69 VSGRTLIDIG 79 SGPTVYQLLS89 ACSHFEDITM99 TDFLEVNRQE109 LGRWLQEEPG119 AFNWSMYSQH 129 ACLIEGKGEC139 WQDKERQLRA149 RVKRVLPIDV159 HQPQPLGAGS169 PAPLPADALV 179 SAFCLEAVSP189 DLASFQRALD199 HITTLLRPGG209 HLLLIGALEE219 SWYLAGEARL 229 TVVPVSEEEV239 REALVRSGYK249 VRDLRTYIMP259 AHLQTGVDDV269 KGVFFAWAQK 279 V
|
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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 .HNT or .HNT2 or .HNT3 or :3HNT;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:185 or .A:186 or .A:216 or .A:219 or .A:222 or .A:231 or .A:236 or .A:240 or .A:250 or .A:251 or .A:252 or .A:253 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR35
3.023
ASN39
3.531
TYR40
3.516
ARG44
3.375
VAL53
3.459
LYS57
3.371
PHE182
3.354
GLU185
4.127
ALA186
3.615
ALA216
4.389
GLU219
2.856
TYR222
3.465
|
|||||
| Ligand Name: 5-Chloro-1H-benzimidazole | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 5-Chlorobenzimidazole | PDB:3KQW | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ES9 or .ES92 or .ES93 or :3ES9;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:219 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Hydroxynicotinic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex AdoHcy and 2-Hydroxynicotinic acid | PDB:3KQQ | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ES6 or .ES62 or .ES63 or :3ES6;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:85 or .A:182 or .A:216 or .A:219 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: trans-(1S,2S)-2-Amino-1,2,3,4-tetrahydronaphthalen-1-OL | Ligand Info | |||||
| Structure Description | Structure of human PNMT complexed with S-adenosyl-homocysteine and an inhibitor, trans-(1S,2S)-2-amino-1-tetralol | PDB:2AN5 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [6] |
| PDB Sequence |
VASAYQRFEP
32 RAYLRNNYAP42 PRGDLCNPNG52 VGPWKLRCLA62 QTFATGEVSG72 RTLIDIGSGP 82 TVYQLLSACS92 HFEDITMTDF102 LEVNRQELGR112 WLQEEPGAFN122 WSMYSQHACL 132 IEGKGECWQD142 KERQLRARVK152 RVLPIDVHQP162 QPLGAGSPAP172 LPADALVSAF 182 CLEAVSPDLA192 SFQRALDHIT202 TLLRPGGHLL212 LIGALEESWY222 LAGEARLTVV 232 PVSEEEVREA242 LVRSGYKVRD252 LRTYIMPAHL262 QTGVDDVKGV272 FFAWAQKV |
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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 .TTL or .TTL2 or .TTL3 or :3TTL;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide | Ligand Info | |||||
| Structure Description | Structure of hPNMT with inhibitor 7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy | PDB:2ONY | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TMJ or .TMJ2 or .TMJ3 or :3TMJ;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:45 or .A:53 or .A:54 or .A:57 or .A:58 or .A:85 or .A:126 or .A:182 or .A:216 or .A:219 or .A:222 or .A:258 or .A:267 or .A:269 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol | Ligand Info | |||||
| Structure Description | Crystal Structure of hPNMT in Complex With 3-trifluoromethyl phenylethanolamine and AdoHcy | PDB:3HCF | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LT5 or .LT52 or .LT53 or :3LT5;style chemicals stick;color identity;select .A:35 or .A:39 or .A:40 or .A:44 or .A:53 or .A:57 or .A:182 or .A:185 or .A:186 or .A:216 or .A:219 or .A:222 or .A:258 or .A:266 or .A:267 or .A:269 or .A:272; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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. | ||||
| REF 2 | Molecular recognition of physiological substrate noradrenaline by the adrenaline-synthesizing enzyme PNMT and factors influencing its methyltransferase activity. Biochem J. 2009 Aug 27;422(3):463-71. | ||||
| REF 3 | Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors. Biochem J. 2010 Oct 1;431(1):51-61. | ||||
| REF 4 | Getting the adrenaline going: crystal structure of the adrenaline-synthesizing enzyme PNMT. Structure. 2001 Oct;9(10):977-85. | ||||
| REF 5 | Molecular recognition of sub-micromolar inhibitors by the epinephrine-synthesizing enzyme phenylethanolamine N-methyltransferase. J Med Chem. 2004 Jan 1;47(1):37-44. | ||||
| REF 6 | Mode of binding of methyl acceptor substrates to the adrenaline-synthesizing enzyme phenylethanolamine N-methyltransferase: implications for catalysis. Biochemistry. 2005 Dec 27;44(51):16875-85. | ||||
| REF 7 | Missing fragments: detecting cooperative binding in fragment-based drug design. ACS Med Chem Lett. 2012 Feb 14;3(4):322-6. | ||||
| REF 8 | Structural, mutagenic, and kinetic analysis of the binding of substrates and inhibitors of human phenylethanolamine N-methyltransferase. J Med Chem. 2005 Nov 17;48(23):7243-52. | ||||
| REF 9 | To be published | ||||
| REF 10 | Comparison of the binding of 3-fluoromethyl-7-sulfonyl-1,2,3,4-tetrahydroisoquinolines with their isosteric sulfonamides to the active site of phen... J Med Chem. 2006 Sep 7;49(18):5424-33. | ||||
| REF 11 | To be Published | ||||
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