Receptor
PDB id Resolution Class Description Source Keywords
4XU6 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CROSS-LINKED MVINS R77C TRIMER AT 1.9A MYCOBACTERIUM VANBAALENII PYR-1 UNKNOWN FUNCTION
Ref.: PROTEIN STRUCTURE. CRYSTAL STRUCTURE OF A MYCOBACTE INSIG HOMOLOG PROVIDES INSIGHT INTO HOW THESE SENSO MONITOR STEROL LEVELS SCIENCE V. 349 187 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TDA A:305;
A:304;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.133;
none;
submit data
214.344 C13 H26 O2 CCCCC...
BOG A:301;
A:303;
A:302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XU6 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CROSS-LINKED MVINS R77C TRIMER AT 1.9A MYCOBACTERIUM VANBAALENII PYR-1 UNKNOWN FUNCTION
Ref.: PROTEIN STRUCTURE. CRYSTAL STRUCTURE OF A MYCOBACTE INSIG HOMOLOG PROVIDES INSIGHT INTO HOW THESE SENSO MONITOR STEROL LEVELS SCIENCE V. 349 187 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4XU6 - TDA C13 H26 O2 CCCCCCCCCC....
2 4XU5 - LBR C30 H57 Br O5 CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4XU6 - TDA C13 H26 O2 CCCCCCCCCC....
2 4XU5 - LBR C30 H57 Br O5 CCCCCCCCCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4XU6 - TDA C13 H26 O2 CCCCCCCCCC....
2 4XU5 - LBR C30 H57 Br O5 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TDA; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: TDA; Similar ligands found: 9
No: Ligand Similarity coefficient
1 TER 0.9287
2 SSV 0.9257
3 C14 0.9227
4 BDD 0.9222
5 ACA ACA 0.9214
6 MD2 0.9067
7 SP5 0.9028
8 SPM 0.8980
9 Q9C 0.8617
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XU6; Ligand: TDA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4xu6.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XU6; Ligand: TDA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4xu6.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4XU6; Ligand: TDA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4xu6.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4XU6; Ligand: TDA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4xu6.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4XU6; Ligand: TDA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4xu6.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4XU6; Ligand: TDA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4xu6.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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