Receptor
PDB id Resolution Class Description Source Keywords
1WUW 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BETA HORDOTHIONIN HORDEUM VULGARE CRAMBIN FOLD DIMER PLANT PROTEIN
Ref.: CRYSTAL STRUCTURE OF ALPHA-HORDOTHIONIN AT 1.9 ANGS RESOLUTION. FEBS LETT. V. 579 2301 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SER A:103;
B:105;
Valid;
Valid;
none;
none;
submit data
105.093 C3 H7 N O3 C([C@...
TSU A:101;
B:102;
Valid;
Valid;
none;
none;
submit data
172.202 C7 H8 O3 S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WUW 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BETA HORDOTHIONIN HORDEUM VULGARE CRAMBIN FOLD DIMER PLANT PROTEIN
Ref.: CRYSTAL STRUCTURE OF ALPHA-HORDOTHIONIN AT 1.9 ANGS RESOLUTION. FEBS LETT. V. 579 2301 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 1WUW - TSU C7 H8 O3 S Cc1ccc(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 1WUW - TSU C7 H8 O3 S Cc1ccc(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1WUW - TSU C7 H8 O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SER; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 SER 1 1
2 DSN 1 1
3 DCY 0.65 0.84
4 CYS 0.65 0.84
5 ABA 0.6 0.692308
6 DBB 0.6 0.692308
7 2RA 0.6 0.75
8 HSE 0.590909 0.821429
9 C2N 0.571429 0.730769
10 ASN 0.545455 0.625
11 ASP 0.545455 0.714286
12 DAS 0.545455 0.714286
13 DAB 0.521739 0.724138
14 AS2 0.5 0.703704
15 LEU 0.5 0.642857
16 HCS 0.5 0.777778
17 NVA 0.5 0.62069
18 CSO 0.5 0.636364
19 API 0.5 0.633333
20 CSS 0.48 0.689655
21 DGY 0.47619 0.607143
22 DGL 0.461538 0.655172
23 GLU 0.461538 0.655172
24 GGL 0.461538 0.655172
25 ORN 0.444444 0.689655
26 SLZ 0.433333 0.625
27 UN1 0.413793 0.633333
28 DLY 0.413793 0.666667
29 11C 0.413793 0.633333
30 CME 0.40625 0.666667
31 DHH 0.4 0.612903
32 LYS 0.4 0.645161
Ligand no: 2; Ligand: TSU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TSU 1 1
2 4J8 0.5 0.658537
3 PMB 0.448276 0.911765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WUW; Ligand: TSU; Similar sites found: 90
This union binding pocket(no: 1) in the query (biounit: 1wuw.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2V0C LEU LMS 0.002701 0.45927 None
2 3TLJ SAH 0.00509 0.45353 None
3 3EEL 53T 0.01583 0.44685 None
4 2EB5 OXL 0.001226 0.4455 None
5 4ITU 1HS 0.02245 0.44526 None
6 1F0X FAD 0.01824 0.44501 None
7 2V2V V12 0.01791 0.44382 None
8 3VC1 GST 0.0156 0.44316 None
9 3VC1 SAH 0.007723 0.44316 None
10 1PVN MZP 0.01099 0.43855 None
11 4RPO T6C 0.0165 0.43468 None
12 5JGL SAM 0.007972 0.43181 None
13 5JE0 SAH 0.01489 0.43157 None
14 5JE0 AZ8 0.01489 0.43157 None
15 5D2H AKG 0.005626 0.42971 None
16 1LLU NAD 0.01325 0.42735 None
17 4OR7 NAP 0.01753 0.42715 None
18 2Y7P SAL 0.01014 0.4244 None
19 1HSK FAD 0.02673 0.42361 None
20 4AUT FAD 0.03394 0.42135 None
21 4LZJ 22H 0.02465 0.41702 None
22 2W9S NDP 0.0271 0.41631 None
23 1L1E SAH 0.01296 0.4158 None
24 4KXL 6C6 0.03024 0.41521 None
25 5M58 SAH 0.01391 0.41489 None
26 3C8Z 5CA 0.01024 0.41479 None
27 5GZ6 7C3 0.02905 0.41154 None
28 5GZ6 NDP 0.02577 0.41154 None
29 3S5W NAP 0.01304 0.41001 None
30 3A4T SFG 0.0228 0.40895 None
31 4UP3 NDP 0.015 0.40826 None
32 1KPH SAH 0.02174 0.40682 None
33 5UC9 MYR 0.01299 0.40628 None
34 3REU ATP 0.0146 0.40595 None
35 1O7Q UDP 0.01864 0.40572 None
36 1O7Q GAL NAG 0.01864 0.40572 None
37 5G61 FNY 0.02547 0.40547 None
38 1KO8 6PG 0.01552 0.40515 None
39 2BD0 NAP 0.04626 0.40509 None
40 5GM1 SAH 0.03148 0.40374 None
41 1XKV ATP 0.01594 0.40314 None
42 1KPG SAH 0.02501 0.40264 None
43 1ZH8 NAP 0.02609 0.40243 None
44 3BGD PM6 0.03989 0.40206 None
45 3BGD SAH 0.02992 0.40206 None
46 5MPT SAH 0.02327 0.40196 None
47 4AF0 IMP 0.02251 0.40073 None
48 4YGF AZM 0.02035 0.40026 None
49 3AB4 LYS 0.02217 0.40005 None
50 1S8G DAO 0.01336 0.41341 4.44444
51 4L2H AR6 AR6 0.02995 0.40876 4.44444
52 5XVQ SAH 0.03515 0.40319 4.44444
53 4P8K 38C 0.02836 0.44268 6.66667
54 4P8K FAD 0.02771 0.44268 6.66667
55 1MO9 KPC 0.02781 0.43448 6.66667
56 5C5H 4YB 0.01578 0.43117 6.66667
57 5U83 ZN8 0.00627 0.42343 6.66667
58 2C29 NAP 0.02258 0.40565 6.66667
59 2B96 ANN 0.02212 0.40488 6.66667
60 3RFA SAM 0.0291 0.40078 6.66667
61 3ZIU LSS 0.03087 0.40048 6.66667
62 5GK9 ACO 0.01956 0.4284 8.88889
63 3TO7 COA 0.02354 0.41686 8.88889
64 5X1M THG 0.02979 0.4161 8.88889
65 5X1M DHB 0.0333 0.41231 8.88889
66 4DBH OXL 0.007079 0.41194 8.88889
67 1T3Q FAD 0.01205 0.44195 11.1111
68 4QTU SAM 0.01068 0.42944 11.1111
69 4IPE ANP 0.01701 0.41894 11.1111
70 2PR5 FMN 0.03393 0.41849 11.1111
71 4QYS PLP SEP 0.01733 0.41151 11.1111
72 5MGZ SAH 0.0189 0.40757 11.1111
73 3IA4 NDP 0.02132 0.42766 13.3333
74 4BQS ADP 0.008922 0.40876 13.3333
75 3Q9T FAY 0.04956 0.40212 13.3333
76 3QCJ NX4 0.006582 0.44011 15.5556
77 4FZV SAM 0.01261 0.42558 15.5556
78 1N62 FAD 0.03206 0.41274 15.5556
79 5N2I NAP 0.02004 0.41148 15.5556
80 2I0K FAD 0.04248 0.40605 15.5556
81 1U7Z PMT 0.03094 0.40088 15.5556
82 5L95 AMP 0.007487 0.42207 17.7778
83 4W6Z 8ID 0.02137 0.41075 20
84 4ONQ SFG 0.007594 0.4304 22.2222
85 2UUU FAD 0.03879 0.42888 22.2222
86 2UUU PL3 0.03879 0.42888 22.2222
87 3NRZ FAD 0.04394 0.40003 22.2222
88 5VAD 91Y 0.008396 0.45121 24.4444
89 1FFU FAD 0.03919 0.40417 26.6667
90 3D3W NAP 0.03357 0.4164 35.5556
Pocket No.: 2; Query (leader) PDB : 1WUW; Ligand: SER; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1wuw.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1WUW; Ligand: SER; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 1wuw.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VO4 GTB 0.006091 0.42475 None
2 5VQ4 HCA 0.002284 0.43086 6.66667
3 5VQ4 ICS 0.006531 0.43086 6.66667
4 1GTE IUR 0.009554 0.41797 8.88889
5 1GTE FMN 0.009554 0.41797 8.88889
Pocket No.: 4; Query (leader) PDB : 1WUW; Ligand: TSU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1wuw.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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