-->
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 1443 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 1205 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 1039 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: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 H1S 1 1
2 H3S 0.769231 0.984375
3 UAP SGN IDS SGN IDS SGN 0.739583 0.984375
4 UAP SGN IDS SGN 0.739583 0.984375
5 SGN IDS UAP SGN 0.739583 0.984375
6 SGN IDS UAP SGN IDS SGN 0.739583 0.984375
7 SGN IXD 0.588889 0.953125
8 IDU SGN 0.588889 0.953125
9 UAP SGN IDS SGN IDS 0.571429 0.953846
10 GCD 8EX 0.515789 0.893939
11 SGN IDS SGN IDS 0.514563 0.953125
12 SGN IDS SGN IDS SGN 0.460177 0.924242
13 GCD NG6 0.443299 0.880597
14 NG6 GCD 0.443299 0.880597
15 GCD ASG 0.41 0.865672
16 NGK GCD 0.41 0.865672
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UYW; Ligand: H1S; Similar sites found with APoc: 92
This union binding pocket(no: 1) in the query (biounit: 4uyw.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 1L6O SER LEU LYS LEU MET THR THR VAL None
2 2IV2 MGD 1.30548
3 1GRO ICT 1.30548
4 3KRB NAP 1.49701
5 3H7R NAP 1.51057
6 2X2M X2M 1.59236
7 1ICP FMN 1.59574
8 5JH2 A2P 1.6129
9 5A04 BGC 1.76991
10 3FV3 IVA VAL VAL STA ALA STA 1.76991
11 3CAQ NDP 1.84049
12 4Q0P 0MK 1.92308
13 1VP5 NAP 2.01342
14 6I6X TLA 2.08877
15 5IBP ACE ASP GLU VAL ASP 0QE 2.15827
16 1ZQ5 NAP 2.16718
17 1ZQ5 E04 2.16718
18 3AQV TAK 2.17391
19 4QAC KK3 2.30415
20 4MFL MFK 2.31884
21 2BGS NDP 2.32558
22 2E7Z MGD 2.34987
23 1VBJ NAP 2.4911
24 5G5G FAD 2.62009
25 5VJN ADE 2.6738
26 5VJN IR8 2.6738
27 2G86 UMP 2.8481
28 2YPO PHE 2.87206
29 1WXI AMP 2.90909
30 3ND6 ATP 2.92398
31 1J2Z SOG 2.96296
32 1JG9 GLC 3.13316
33 1Q7E MET 3.13316
34 1FRB ZST 3.1746
35 6FCH PRP 3.37079
36 1XSE NDP 3.38983
37 1MWH GTG 3.39426
38 5JFT ACE ASP GLU VAL ASP 0QE 3.61446
39 4FRZ ADP 3.65535
40 4RPL 3UC 3.65535
41 4RPL FAD 3.65535
42 3D91 REM 3.65535
43 6CHP F0Y 3.72671
44 2A9W GA9 3.78788
45 3UC5 ATP 3.82166
46 1HFU NAG NDG 3.91645
47 4U60 SIA GAL BGC NGA GAL 3.92857
48 4N70 2HX 4.26829
49 5QIN J2V 4.43038
50 5BVE 4VG 4.43213
51 4C2C ALA ALA ALA 4.43864
52 1GY8 UDP 4.43864
53 2X1L ADN 4.43864
54 5CUO COA 4.45545
55 4X7Q 3YR 4.48718
56 3AB4 LYS 4.49438
57 1WK8 VMS 4.63918
58 1O6B ADP 4.73373
59 5ICK FEZ 4.80349
60 5T52 NGA 5.22193
61 3RS8 ALA TRP LEU PHE GLU ALA 5.22193
62 1WK9 TSB 5.47945
63 5ZCM NDP DTT 5.8651
64 2RKV ZBA 6.20843
65 2RKV COA 6.20843
66 2E56 MYR 6.25
67 2W5P CL8 6.71141
68 4O4K 2PK 6.84524
69 4POJ 2VP 6.92641
70 5F3I 5UJ 7.22222
71 4KBY C2E 7.24638
72 4HAQ CTR 7.31071
73 1N4K I3P 7.34908
74 3AHW 2AM 7.89474
75 2AG4 LP3 7.92683
76 2AG4 OLA 7.92683
77 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 8.42105
78 2UUU FAD 8.61619
79 2UUU PL3 8.61619
80 5O0B 9FE 9.25926
81 2B8T THM 9.41704
82 1ZUA TOL 9.46372
83 1ZUA NAP 9.46372
84 5KIQ SIA GAL NAG FUC 9.64467
85 4LJ3 C2E 9.67742
86 1PVC ILE SER GLU VAL 10.2941
87 3I7V B4P 10.4478
88 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 11.4883
89 1NME 159 12.3288
90 2BLN FON 12.459
91 2BLN U5P 12.459
92 1Q3P GLU ALA GLN THR ARG LEU 18.3486
APoc FAQ
Feedback