Receptor
PDB id Resolution Class Description Source Keywords
3ROE 2.11 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF MOUSE APOLIPOPROTEIN A-I BINDING PROTEI COMPLEX WITH THYMIDINE MUS MUSCULUS ROSSMANN FOLD PROTEIN BINDING
Ref.: IDENTIFICATION OF UNKNOWN PROTEIN FUNCTION USING ME COCKTAIL SCREENING. STRUCTURE V. 20 1715 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
THM A:265;
B:265;
C:265;
D:265;
E:265;
F:265;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
242.229 C10 H14 N2 O5 CC1=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ROE 2.11 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF MOUSE APOLIPOPROTEIN A-I BINDING PROTEI COMPLEX WITH THYMIDINE MUS MUSCULUS ROSSMANN FOLD PROTEIN BINDING
Ref.: IDENTIFICATION OF UNKNOWN PROTEIN FUNCTION USING ME COCKTAIL SCREENING. STRUCTURE V. 20 1715 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3ROE - THM C10 H14 N2 O5 CC1=CN(C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3ROE - THM C10 H14 N2 O5 CC1=CN(C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3ROE - THM C10 H14 N2 O5 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THM; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 THM 1 1
2 LLT 1 1
3 0DN 0.777778 0.923077
4 TXS 0.704918 0.869565
5 TMP 0.693548 0.859155
6 T3S 0.68254 0.869565
7 TYD 0.641791 0.873239
8 ID2 0.637931 0.910448
9 T3P 0.629032 0.84507
10 TBD 0.623188 0.837838
11 AZZ 0.609375 0.857143
12 TTP 0.605634 0.873239
13 BVD 0.587302 0.953846
14 BTD 0.550725 0.873239
15 3DT 0.540984 0.953846
16 FDM 0.536232 0.8
17 NYM 0.536232 0.835616
18 THP 0.528571 0.84507
19 WMJ 0.525 0.78481
20 DAU 0.52381 0.863014
21 TLO 0.518519 0.849315
22 ATM 0.513514 0.779221
23 DUR 0.508197 0.952381
24 0TT 0.506494 0.926471
25 DT DT DT 0.5 0.833333
26 3YN 0.5 0.837838
27 3R2 0.494118 0.826667
28 TDX 0.494118 0.849315
29 18T 0.494118 0.837838
30 1JB 0.494118 0.837838
31 TRH 0.494118 0.837838
32 MCY 0.492308 0.925373
33 74W 0.488636 0.775
34 74X 0.488636 0.775
35 DT DT DT DT DT 0.488372 0.824324
36 ATY 0.487179 0.824324
37 T3F 0.482759 0.815789
38 T3Q 0.482759 0.815789
39 DWN 0.482759 0.815789
40 5HU 0.478873 0.873239
41 T46 0.477273 0.837838
42 0N2 0.477273 0.805195
43 AZD 0.475 0.792208
44 DT DT PST 0.47191 0.813333
45 MMF 0.47191 0.815789
46 0FX 0.47191 0.815789
47 UFP 0.464789 0.786667
48 2DT 0.463768 0.833333
49 QDM 0.461538 0.805195
50 BRU 0.458333 0.786667
51 AKM 0.456522 0.775
52 FNF 0.456522 0.826667
53 1YF 0.456522 0.826667
54 JHZ 0.456522 0.794872
55 5IU 0.452055 0.786667
56 4TG 0.451613 0.826667
57 BVP 0.435897 0.821918
58 T5A 0.431373 0.756098
59 TMC 0.426471 0.882353
60 ABT 0.425287 0.772152
61 DCZ 0.424242 0.880597
62 LDC 0.424242 0.880597
63 QUH 0.42 0.815789
64 FUH 0.42 0.815789
65 4TA 0.419048 0.743902
66 D3T 0.417722 0.847222
67 DT ME6 DT 0.415842 0.802632
68 5MD 0.411765 0.953125
69 ADS THS THS THS 0.411215 0.746988
70 DPB 0.407407 0.783784
71 TPE 0.406593 0.802632
72 B86 0.405797 0.84507
73 5BT 0.405797 0.84507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ROE; Ligand: THM; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 3roe.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2P9H IPT 0.004581 0.42186 1.88679
2 3FWN 6PG 0.01275 0.41278 2.26415
3 3FWN ATR 0.02782 0.41278 2.26415
4 2IZ1 RES 0.01527 0.41374 2.64151
5 2H7C COA 0.03426 0.4262 3.01887
6 2PID YSA 0.02706 0.40524 3.01887
7 1WY7 SAH 0.02224 0.40233 3.38164
8 4J6C STR 0.01027 0.40249 3.77358
9 2ADA HPR 0.009407 0.41563 3.97727
10 3KDU NKS 0.02777 0.42363 4.15094
11 4L9Z OXL 0.026 0.40989 4.15094
12 4L9Z COA 0.02736 0.40989 4.15094
13 2W90 6PG 0.02987 0.40032 4.15094
14 3S7O LBV 0.02573 0.41129 4.5283
15 3NTD FAD 0.04117 0.40757 4.90566
16 3BEJ MUF 0.01097 0.41945 5.04202
17 3SCM LGN 0.02444 0.4311 5.7971
18 2OBD PCW 0.03143 0.40556 6.41509
19 4ELG 52J 0.01757 0.41064 6.62651
20 4J25 OGA 0.01087 0.40131 9.17031
21 2ZCQ B65 0.02195 0.4259 9.43396
Pocket No.: 2; Query (leader) PDB : 3ROE; Ligand: THM; 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: 3roe.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3ROE; Ligand: THM; Similar sites found: 8
This union binding pocket(no: 3) in the query (biounit: 3roe.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BNU 9KQ 0.02346 0.40273 2.26415
2 5L4L NAP 0.02491 0.40437 2.64151
3 3KMZ EQO 0.02027 0.41036 3.00752
4 4LSJ LSJ 0.01625 0.4092 3.10078
5 3CHT 4NB 0.002337 0.40757 4.16667
6 1SR7 MOF 0.03759 0.40262 6.56371
7 3HUJ AGH 0.04495 0.41135 8.08081
8 5L7G 6QE 0.01777 0.40885 12.4528
Pocket No.: 4; Query (leader) PDB : 3ROE; Ligand: THM; 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: 3roe.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3ROE; Ligand: THM; Similar sites found: 6
This union binding pocket(no: 5) in the query (biounit: 3roe.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BY8 MLT 0.02017 0.40233 2.11268
2 3ICR FAD 0.02292 0.41639 2.26415
3 3KRL KRL 0.01207 0.41144 2.26415
4 4OB6 S2T 0.01192 0.4043 2.64151
5 1YKI FMN 0.01373 0.42137 3.68664
6 1YKI NFZ 0.01602 0.42137 3.68664
Pocket No.: 6; Query (leader) PDB : 3ROE; Ligand: THM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3roe.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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