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 T16347 Target Info
Target Name Protein-tyrosine phosphatase 1B (PTP1B)
Synonyms Tyrosine-protein phosphatase non-receptor type 1; PTP-1B
Target Type Clinical trial Target
Gene Name PTPN1
Biochemical Class Phosphoric monoester hydrolase
UniProt ID
PTN1_HUMAN
Ligand General Information  Top
Ligand Name (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol Ligand Info
Canonical SMILES CN1C2=CC=CC=C2C3=C1C4CC(C3)NCC4O
InChI 1S/C15H18N2O/c1-17-13-5-3-2-4-10(13)11-6-9-7-12(15(11)17)14(18)8-16-9/h2-5,9,12,14,16,18H,6-8H2,1H3/t9-,12+,14-/m1/s1
InChIKey QCWXHFWRNWEAIH-LJWDBELGSA-N
PubChem Compound ID 134817752
Drug Binding Sites of Target  Top
PDB ID: 5QFE      PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a
Method X-ray diffraction Resolution 1.56 Å Mutation Yes [1]
PDB Sequence
MEMEKEFEQI
10
DKSGSWAAIY
20
QDIRHEASDF
30
PSRVAKLPKN
40
KNRNRYRDVS
50

PFDHSRIKLH
60
QEDNDYINAS
70
LIKMEEAQRS
80
YILTQGPLPN
90
TVGHFWEMVW
100

EQKSRGVVML
110
NRVMEKGSLK
120
CAQYWPQKEE
130
KEMIFEDTNL
140
KLTLISEDIK
150

SYYTVRQLEL
160
ENLTTQETRE
170
ILHFHYTTWP
180
DFGVPESPAS
190
FLNFLFKVRE
200

SGSLSPEHGP
210
VVVHCSAGIG
220
RSGTFCLADT
230
CLLLMDKRKD
240
PSSVDIKKVL
250

LEMRKFRMGL
260
IQTADQLRFS
270
YLAVIEGAKF
280
IM
Residue
Distance (Å)
ILE145
2.294
GLN157
2.235
LEU158
2.731
GLU159
2.554
LEU160
4.540
THR168
2.636
ARG169
3.295
GLU170
2.066
ILE171
3.984
LEU192
2.105
Residue
Distance (Å)
ASN193
2.810
LEU195
2.745
PHE196
0.694
ARG199
3.479
GLU200
3.876
LEU232
2.542
GLY277
4.200
PHE280
0.235
ILE281
1.842
MET282
4.854
PDB ID: 5QFK      PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a
Method X-ray diffraction Resolution 1.59 Å Mutation Yes [1]
PDB Sequence
MEMEKEFEQI
10
DKSGSWAAIY
20
QDIRHEASDF
30
PSRVAKLPKN
40
KNRNRYRDVS
50

PFDHSRIKLH
60
QEDNDYINAS
70
LIKMEEAQRS
80
YILTQGPLPN
90
TVGHFWEMVW
100

EQKSRGVVML
110
NRVMEKGSLK
120
CAQYWPQKEE
130
KEMIFEDTNL
140
KLTLISEDIK
150

SYYTVRQLEL
160
ENLTTQETRE
170
ILHFHYTTWP
180
DFGVPESPAS
190
FLNFLFKVRE
200

SGSLSPEHGP
210
VVVHCSAGIG
220
RSGTFCLADT
230
CLLLMDKRKD
240
PSSVDIKKVL
250

LEMRKFRMGL
260
IQTADQLRFS
270
YLAVIEGAKF
280
IM
Residue
Distance (Å)
ILE145
2.508
GLN157
2.769
LEU158
2.813
GLU159
1.991
LEU160
4.477
THR168
2.600
ARG169
3.470
GLU170
1.973
ILE171
4.063
LEU192
2.142
Residue
Distance (Å)
ASN193
2.693
LEU195
2.752
PHE196
0.693
ARG199
3.409
GLU200
3.788
LEU232
2.629
GLY277
4.266
PHE280
0.235
ILE281
1.926
MET282
4.907
References  Top
REF 1 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife. 2018 Jun 7;7:e36307.

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