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)-3-(Fluoromethyl)-7-(Thiomorpholin-4-Ylsulfonyl)-1,2,3,4-Tetrahydroisoquinoline Ligand Info
Canonical SMILES C1CSCCN1S(=O)(=O)C2=CC3=C(CC(NC3)CF)C=C2
InChI 1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
InChIKey SBUKSNPHYWXCDG-CYBMUJFWSA-N
PubChem Compound ID 11485425
Drug Binding Sites of Target  Top
PDB ID: 2G72      Structure of hPNMT with inhibitor 3-fluoromethyl-7-thiomorpholinosulfonamide-THIQ and AdoMet
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
APGQAAVASA
26
YQRFEPRAYL
36
RNNYAPPRGD
46
LCNPNGVGPW
56
KLRCLAQTFA
66

TGEVSGRTLI
76
DIGSGPTVYQ
86
LLSACSHFED
96
ITMTDFLEVN
106
RQELGRWLQE
116

EPGAFNWSMY
126
SQHACLIEGK
136
GECWQDKERQ
146
LRARVKRVLP
156
IDVHQPQPLG
166

AGSPAPLPAD
176
ALVSAFCLEA
186
VSPDLASFQR
196
ALDHITTLLR
206
PGGHLLLIGA
216

LEESWYLAGE
226
ARLTVVPVSE
236
EEVREALVRS
246
GYKVRDLRTY
256
IMPAHLQTGV
266

DDVKGVFFAW
276
AQKV
Residue
Distance (Å)
TYR35
3.149
ASN39
3.320
TYR40
3.276
ARG44
3.215
GLY45
4.529
VAL53
3.105
GLY54
3.836
LYS57
3.641
TYR85
4.471
TYR126
3.887
Residue
Distance (Å)
PHE182
3.312
ALA186
3.666
ALA216
4.490
GLU219
2.761
TYR222
3.431
VAL231
4.068
MET258
3.571
ASP267
3.473
VAL269
4.255
VAL272
3.254
PDB ID: 2OPB      Structure of K57A hPNMT with inhibitor 3-fluoromethyl-7-thiomorpholinosulfonamide-THIQ and AdoHcy
Method X-ray diffraction Resolution 2.80 Å Mutation Yes [1]
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
2.932
ASN39
3.269
TYR40
3.333
ARG44
3.035
VAL53
3.285
GLY54
4.131
ALA57
3.803
TYR85
4.033
TYR126
4.059
PHE182
3.241
Residue
Distance (Å)
ALA186
3.895
ALA216
4.564
GLU219
2.633
TYR222
3.216
VAL231
3.934
MET258
3.499
ASP267
3.409
VAL269
4.367
VAL272
3.427
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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