Receptor
PDB id Resolution Class Description Source Keywords
4UYW 1.7 Å NON-ENZYME: OTHER STRUCTURE OF THE WNT DEACYLASE NOTUM - CRYSTAL FORM I HEPARI FRAGMENT COMPLEX - 1.7A HOMO SAPIENS HYDROLASE WNT ESTERASE EXTRACELLULAR ALPHA/BETA HYDROLAS
Ref.: NOTUM DEACYLATES WNT PROTEINS TO SUPPRESS SIGNALLIN ACTIVITY. NATURE V. 519 187 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:1452;
B:1452;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
H1S A:1453;
Valid;
none;
Kd = 6.4 uM
573.438 C12 H15 N O19 S3 C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UYW 1.7 Å NON-ENZYME: OTHER STRUCTURE OF THE WNT DEACYLASE NOTUM - CRYSTAL FORM I HEPARI FRAGMENT COMPLEX - 1.7A HOMO SAPIENS HYDROLASE WNT ESTERASE EXTRACELLULAR ALPHA/BETA HYDROLAS
Ref.: NOTUM DEACYLATES WNT PROTEINS TO SUPPRESS SIGNALLIN ACTIVITY. NATURE V. 519 187 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4UZL - MYZ C14 H26 O2 CCCC/C=CCC....
2 4UZ9 - SCR C12 H22 O35 S8 C([C@@H]1[....
3 4UZ6 - SCR C12 H22 O35 S8 C([C@@H]1[....
4 4UZQ - CYS HIS GLY VAL SER GLY SER CYS PAM n/a n/a
5 4UYW Kd = 6.4 uM H1S C12 H15 N O19 S3 C1=C(O[C@H....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4UZL - MYZ C14 H26 O2 CCCC/C=CCC....
2 4UZ9 - SCR C12 H22 O35 S8 C([C@@H]1[....
3 4UZ6 - SCR C12 H22 O35 S8 C([C@@H]1[....
4 4UZQ - CYS HIS GLY VAL SER GLY SER CYS PAM n/a n/a
5 4UYW Kd = 6.4 uM H1S C12 H15 N O19 S3 C1=C(O[C@H....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4UZL - MYZ C14 H26 O2 CCCC/C=CCC....
2 4UZ9 - SCR C12 H22 O35 S8 C([C@@H]1[....
3 4UZ6 - SCR C12 H22 O35 S8 C([C@@H]1[....
4 4UZQ - CYS HIS GLY VAL SER GLY SER CYS PAM n/a n/a
5 4UYW Kd = 6.4 uM H1S C12 H15 N O19 S3 C1=C(O[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H1S; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 H1S 1 1
2 H3S 0.769231 0.984375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UYW; Ligand: H1S; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 4uyw.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1L6O SER LEU LYS LEU MET THR THR VAL 0.001521 0.45073 None
2 3KRB NAP 0.002708 0.43463 1.49701
3 1ICP FMN 0.006563 0.40631 1.59574
4 1VP5 NAP 0.003741 0.4667 2.01342
5 3AQV TAK 0.0005061 0.44235 2.17391
6 2E7Z MGD 0.00302 0.44098 2.34987
7 5G5G FAD 0.01042 0.45739 2.62009
8 1FRB ZST 0.01129 0.41033 3.1746
9 1XSE NDP 0.0306 0.43927 3.38983
10 1MWH GTG 0.009803 0.44021 3.39426
11 3G5D 1N1 0.0004388 0.45303 3.4965
12 5JFT ACE ASP GLU VAL ASP 0QE 0.0006087 0.41726 3.61446
13 4FRZ ADP 0.0345 0.41234 3.65535
14 4RPL 3UC 0.03127 0.4066 3.65535
15 2A9W GA9 0.03946 0.40782 3.78788
16 1HFU NAG NDG 0.000545 0.48963 3.91645
17 4N70 2HX 0.0015 0.54939 4.26829
18 1GY8 UDP 0.04815 0.40414 4.43864
19 1WK8 VMS 0.006999 0.4048 4.63918
20 1O6B ADP 0.0005701 0.47558 4.73373
21 4B0H DUR 0.0002347 0.5196 5.55556
22 2RKV COA 0.004179 0.45986 6.20843
23 2RKV ZBA 0.004685 0.45986 6.20843
24 5F3I 5UJ 0.0007329 0.51565 7.22222
25 3AHW 2AM 0.02199 0.4413 7.89474
26 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.002175 0.438 8.42105
27 1ZUA NAP 0.0125 0.43336 9.46372
28 1ZUA TOL 0.0125 0.43336 9.46372
29 4LJ3 C2E 0.005584 0.42199 9.67742
30 1PVC ILE SER GLU VAL 0.0001887 0.44259 10.2941
31 3I7V B4P 0.0001483 0.4586 10.4478
32 1NME 159 0.0008698 0.41548 12.3288
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