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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 1443 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 1205 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 1039 families.
1 1WUW - TSU C7 H8 O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SER; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 DSN 1 1
2 SER 1 1
3 CYS 0.65 0.84
4 DCY 0.65 0.84
5 ABA 0.6 0.692308
6 2RA 0.6 0.75
7 DBB 0.6 0.692308
8 HSE 0.590909 0.821429
9 C2N 0.571429 0.730769
10 ASP 0.545455 0.714286
11 ASN 0.545455 0.625
12 DAS 0.545455 0.714286
13 DAB 0.521739 0.724138
14 HL5 0.518519 0.814815
15 CSO 0.5 0.636364
16 LEU 0.5 0.642857
17 API 0.5 0.633333
18 HCS 0.5 0.777778
19 NVA 0.5 0.62069
20 AS2 0.5 0.703704
21 CSS 0.48 0.689655
22 DGY 0.47619 0.607143
23 GGL 0.461538 0.655172
24 DGL 0.461538 0.655172
25 GLU 0.461538 0.655172
26 ORN 0.444444 0.689655
27 SLZ 0.433333 0.625
28 11C 0.413793 0.633333
29 UN1 0.413793 0.633333
30 DLY 0.413793 0.666667
31 CME 0.40625 0.666667
32 LYS 0.4 0.645161
33 DHH 0.4 0.612903
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 with APoc: 121
This union binding pocket(no: 1) in the query (biounit: 1wuw.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2V0C LEU LMS None
2 3TLJ SAH None
3 3EEL 53T None
4 2EB5 OXL None
5 4ITU 1HS None
6 1F0X FAD None
7 2V2V V12 None
8 3VC1 GST None
9 3VC1 SAH None
10 1PVN MZP None
11 4RPO T6C None
12 5WA0 MSS None
13 5JGL SAM None
14 5JE0 AZ8 None
15 5JE0 SAH None
16 5D2H AKG None
17 5W7M SAH None
18 1LLU NAD None
19 4OR7 NAP None
20 5TC4 NAD None
21 5EPO NAP None
22 2Y7P SAL None
23 1HSK FAD None
24 6G28 AR6 None
25 4AUT FAD None
26 2FLI DX5 None
27 4LZJ 22H None
28 2W9S NDP None
29 5CYV WCA None
30 1L1E SAH None
31 4Z87 5GP None
32 4KXL 6C6 None
33 5M58 SAH None
34 3C8Z 5CA None
35 4GKV NAD None
36 6MPT C30 None
37 5Z1N PEF None
38 6ECW SAH None
39 5GZ6 7C3 None
40 5GZ6 NDP None
41 4P5E N6P None
42 5AHM IMP None
43 3S5W NAP None
44 3A4T SFG None
45 4UP3 NDP None
46 3KRU FMN None
47 4MUS 2D8 None
48 1KPH SAH None
49 5J5R 6G1 None
50 5J5R IMP None
51 5UC9 MYR None
52 3REU ATP None
53 5WP5 SAH None
54 1O7Q GAL NAG None
55 1O7Q UDP None
56 5G61 FNY None
57 1KO8 6PG None
58 2BD0 NAP None
59 5GM1 SAH None
60 1XKV ATP None
61 1KPG SAH None
62 1ZH8 NAP None
63 3LTW HLZ None
64 3BGD PM6 None
65 3BGD SAH None
66 5MPT SAH None
67 4AF0 IMP None
68 4YGF AZM None
69 3AB4 LYS None
70 1S8G DAO 4.44444
71 5YJF 8WO 4.44444
72 5YJF SAH 4.44444
73 4L2H AR6 AR6 4.44444
74 4P8K 38C 6.66667
75 4P8K FAD 6.66667
76 1MO9 FAD 6.66667
77 1MO9 KPC 6.66667
78 5C5H 4YB 6.66667
79 5U83 ZN8 6.66667
80 2C29 NAP 6.66667
81 3RFA SAM 6.66667
82 3ZIU LSS 6.66667
83 6BA2 7KM 8.88889
84 5GK9 ACO 8.88889
85 3TO7 COA 8.88889
86 5X1M THG 8.88889
87 5X1M DHB 8.88889
88 4DBH OXL 8.88889
89 1T3Q FAD 11.1111
90 4QTU SAM 11.1111
91 4IPE ANP 11.1111
92 4QYS PLP SEP 11.1111
93 5MGZ SAH 11.1111
94 1LOR BMP 11.1111
95 2NV2 GLN 11.1111
96 3IA4 NDP 13.3333
97 4ZOH FAD 13.3333
98 4BQS ADP 13.3333
99 3Q9T FAY 13.3333
100 3QCJ NX4 15.5556
101 4FZV SAM 15.5556
102 5B47 PYR 15.5556
103 1N62 FAD 15.5556
104 5N2I NAP 15.5556
105 2I0K FAD 15.5556
106 1U7Z PMT 15.5556
107 5L95 AMP 17.7778
108 4D79 ATP 17.7778
109 5AE2 FAD 20
110 4YDU ADP 20
111 4W6Z 8ID 20
112 4ONQ SFG 22.2222
113 2UUU PL3 22.2222
114 2UUU FAD 22.2222
115 3NRZ FAD 22.2222
116 5VAD 91Y 24.4444
117 1J3I NDP 24.4444
118 1FFU FAD 26.6667
119 4RHE FMN 31.1111
120 3D3W NAP 35.5556
121 5VEQ PMP 37.7778
Pocket No.: 2; Query (leader) PDB : 1WUW; Ligand: SER; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1wuw.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 1GTE IUR 8.88889
2 1GTE FMN 8.88889
Pocket No.: 3; Query (leader) PDB : 1WUW; Ligand: SER; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 1wuw.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 2VO4 GTB None
2 3U7Q HCA 6.66667
3 4IWN GEK 15.5556
Pocket No.: 4; Query (leader) PDB : 1WUW; Ligand: TSU; Similar sites found with APoc: 47
This union binding pocket(no: 4) in the query (biounit: 1wuw.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4YDX TCE None
2 4D5G TPP None
3 4D5G FAD None
4 4GE6 B26 None
5 5OVX AY5 None
6 3O5X JZG None
7 1EU1 GLC None
8 1E8G FAD None
9 1RM0 NAI None
10 1DR1 HBI None
11 1DR1 NAP None
12 3FV1 DYH None
13 5GT9 NAP None
14 2C6Q NDP None
15 3TWO NDP None
16 2BZG SAH None
17 2A8Y MTA None
18 3UA1 08Y None
19 1X54 4AD None
20 6ECU SAH None
21 4R74 F6P None
22 5GP0 GPP None
23 1T90 NAD None
24 2C6Q IMP None
25 1TPY SAH None
26 1NJF AGS None
27 3MAX LLX None
28 2ZAT NAP None
29 1SNY NAP 4.44444
30 5AB7 MLC 4.44444
31 2XGT NSS 6.66667
32 5VJE GOS 6.66667
33 2B96 ANN 6.66667
34 4KVL PLM 8.88889
35 4PIV NDP 11.1111
36 4K39 SAM 11.1111
37 4CNK FAD 11.1111
38 4BQS K2Q 13.3333
39 2VAR ANP 13.3333
40 2VAR AMP 13.3333
41 6H3O FAD 15.5556
42 3IU9 T07 17.7778
43 1W8D NAP 24.4444
44 1W73 NAP 24.4444
45 6DIO NAD 24.4444
46 1HFE CYS 31.1111
47 2PEZ DAT 33.3333
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