Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
PNMT_HUMAN
Ligand General Information  Top
Ligand Name (3r)-N-(4-Chlorophenyl)-3-(Hydroxymethyl)-1,2,3,4-Tetrahydroisoquinoline-7-Sulfonamide Ligand Info
Canonical SMILES C1C(NCC2=C1C=CC(=C2)S(=O)(=O)NC3=CC=C(C=C3)Cl)CO
InChI 1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1
InChIKey YTBGBMPLINFTBQ-OAHLLOKOSA-N
PubChem Compound ID 9549217
Drug Binding Sites of Target  Top
PDB ID: 2G8N      Structure of hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy
Method X-ray diffraction Resolution 2.15 Å Mutation No [1]
PDB Sequence
VASAYQRFEP
32
RAYLRNNYAP
42
PRGDLCNPNG
52
VGPWKLRCLA
62
QTFATGEVSG
72

RTLIDIGSGP
82
TVYQLLSACS
92
HFEDITMTDF
102
LEVNRQELGR
112
WLQEEPGAFN
122

WSMYSQHACL
132
IEGKGECWQD
142
KERQLRARVK
152
RVLPIDVHQP
162
QPLGAGSPAP
172

LPADALVSAF
182
CLEAVSPDLA
192
SFQRALDHIT
202
TLLRPGGHLL
212
LIGALEESWY
222

LAGEARLTVV
232
PVSEEEVREA
242
LVRSGYKVRD
252
LRTYIMPAHL
262
QTGVDDVKGV
272

FFAWAQKV
Residue
Distance (Å)
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
Residue
Distance (Å)
TYR126
3.649
PHE182
3.464
ALA186
3.961
ALA216
4.272
GLU219
2.360
TYR222
3.271
VAL231
4.106
MET258
3.096
ASP267
3.398
VAL269
4.226
VAL272
3.765
PDB ID: 2OBF      Structure of K57A hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy (SAH)
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [2]
PDB Sequence
ASAYQRFEPR
33
AYLRNNYAPP
43
RGDLCNPNGV
53
GPWALRCLAQ
63
TFATGEVSGR
73

TLIDIGSGPT
83
VYQLLSACSH
93
FEDITMTDFL
103
EVNRQELGRW
113
LQEEPGAFNW
123

SMYSQHACLI
133
EGKGECWQDK
143
ERQLRARVKR
153
VLPIDVHQPQ
163
PLGAGSPAPL
173

PADALVSAFC
183
LEAVSPDLAS
193
FQRALDHITT
203
LLRPGGHLLL
213
IGALEESWYL
223

AGEARLTVVP
233
VSEEEVREAL
243
VRSGYKVRDL
253
RTYIMPAHLQ
263
TGVDDVKGVF
273

FAWAQKV
Residue
Distance (Å)
TYR35
3.022
ASN39
2.967
TYR40
3.301
ARG44
3.198
GLY45
4.661
LEU47
4.911
VAL53
3.183
GLY54
3.348
ALA57
4.104
LEU58
3.683
TYR85
3.558
TYR126
3.643
Residue
Distance (Å)
PHE182
3.186
GLU185
4.982
ALA186
4.011
ALA216
4.350
GLU219
2.348
TYR222
3.255
VAL231
4.010
MET258
3.010
ASP267
3.318
VAL269
4.350
VAL272
3.991
References  Top
REF 1 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 2 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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