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 Ademetionine Ligand Info
Canonical SMILES C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI 1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
InChIKey MEFKEPWMEQBLKI-AIRLBKTGSA-N
PubChem Compound ID 34755
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)
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
Residue
Distance (Å)
PHE102
3.326
LEU103
3.323
ASN106
3.012
ILE157
3.941
ASP158
3.143
VAL159
3.020
HIS160
3.512
ALA181
2.633
PHE182
3.394
CYS183
3.567
ALA186
4.323
VAL187
3.463
TYR222
3.339
PDB ID: 2G70      Structure of human PNMT in complex with inhibitor 3-hydroxymethyl-7-nitro-THIQ and AdoMet (SAM)
Method X-ray diffraction Resolution 2.40 Å Mutation No [1]
PDB Sequence
QAAVASAYQR
29
FEPRAYLRNN
39
YAPPRGDLCN
49
PNGVGPWKLR
59
CLAQTFATGE
69

VSGRTLIDIG
79
SGPTVYQLLS
89
ACSHFEDITM
99
TDFLEVNRQE
109
LGRWLQEEPG
119

AFNWSMYSQH
129
ACLIEGKGEC
139
WQDKERQLRA
149
RVKRVLPIDV
159
HQPQPLGAGS
169

PAPLPADALV
179
SAFCLEAVSP
189
DLASFQRALD
199
HITTLLRPGG
209
HLLLIGALEE
219

SWYLAGEARL
229
TVVPVSEEEV
239
REALVRSGYK
249
VRDLRTYIMP
259
AHLQTGVDDV
269

KGVFFAWAQK
279
V
Residue
Distance (Å)
TYR27
3.783
PHE30
4.632
TYR35
2.687
TYR40
2.535
GLY79
3.057
SER80
2.949
GLY81
3.104
PRO82
4.698
THR83
3.095
TYR85
3.053
GLN86
3.894
ASP101
2.722
PHE102
3.487
Residue
Distance (Å)
LEU103
3.504
ASN106
2.846
ILE157
3.985
ASP158
3.471
VAL159
3.048
HIS160
3.766
ALA181
2.921
PHE182
3.114
CYS183
3.588
ALA186
4.179
VAL187
3.477
TYR222
3.383
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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