Receptor
PDB id Resolution Class Description Source Keywords
1TED 2.25 Å EC: 2.3.1.74 CRYSTAL STRUCTURE OF A TYPE III POLYKETIDE SYNTHASE PKS18 FR MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS THIOLASE FOLD SUBSTRATE BINDING TUNNEL TRANSFERASE
Ref.: A NOVEL TUNNEL IN MYCOBACTERIAL TYPE III POLYKETIDE REVEALS THE STRUCTURAL BASIS FOR GENERATING DIVERSE METABOLITES NAT.STRUCT.MOL.BIOL. V. 11 894 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYR A:3045;
B:3046;
C:3047;
D:3048;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
228.371 C14 H28 O2 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TED 2.25 Å EC: 2.3.1.74 CRYSTAL STRUCTURE OF A TYPE III POLYKETIDE SYNTHASE PKS18 FR MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS THIOLASE FOLD SUBSTRATE BINDING TUNNEL TRANSFERASE
Ref.: A NOVEL TUNNEL IN MYCOBACTERIAL TYPE III POLYKETIDE REVEALS THE STRUCTURAL BASIS FOR GENERATING DIVERSE METABOLITES NAT.STRUCT.MOL.BIOL. V. 11 894 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1TED - MYR C14 H28 O2 CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TED - MYR C14 H28 O2 CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TED - MYR C14 H28 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MYR; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TED; Ligand: MYR; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 1ted.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WMX THR 0.02921 0.40625 2.51397
2 5HCF BGC 0.01514 0.42782 2.58303
3 3DOO SKM 0.01244 0.41646 3.2491
4 3TN7 NJP 0.01453 0.40259 8.94942
5 1GET FAD 0.04288 0.40561 11.1959
6 1XKQ NDP 0.01672 0.4021 13.9286
7 3EUT DCR 0.0002719 0.42159 39.5778
Pocket No.: 2; Query (leader) PDB : 1TED; Ligand: MYR; 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: 1ted.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1TED; Ligand: MYR; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 1ted.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QSB 743 0.01201 0.40802 2.73224
2 2G30 ALA ALA PHE 0.03955 0.41476 5.42636
3 2VDF OCT 0.0461 0.40172 6.71937
4 1XHL NDP 0.01626 0.40153 18.1818
Pocket No.: 4; Query (leader) PDB : 1TED; Ligand: MYR; 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: 1ted.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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