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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: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 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 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 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 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 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 with APoc: 19
This union binding pocket(no: 1) in the query (biounit: 1ted.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3AB1 FAD 2.22222
2 3WMX THR 2.51397
3 5HCF BGC 2.58303
4 3QSB 743 2.73224
5 5XHA FRU 2.79898
6 3DOO SKM 3.2491
7 5HGZ MLA 3.29218
8 3NBC LAT 3.37838
9 4MOB ADP 3.91566
10 4O08 PO6 5.29595
11 2EV9 SKM 7.22433
12 2HK9 SKM 9.09091
13 1XKQ NDP 13.9286
14 5O42 9JW 16.0584
15 5O42 BGC 16.0584
16 5O42 NAD 16.0584
17 3EUT DCR 39.5778
18 4JD3 COA 47.0255
19 4JD3 PLM 47.0255
Pocket No.: 2; Query (leader) PDB : 1TED; Ligand: MYR; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 1ted.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5LA1 XYP 2.29008
2 3FXU TSU 2.62295
3 3NUG NAD 3.23887
4 5EJ2 NAD 3.57143
5 3ISN EDM 4.83461
6 1YMT DR9 5.28455
7 1TV5 N8E 5.59796
8 6CI9 NAP 6.94981
9 4HDK 13X 7.47126
10 3W54 RNB 7.90274
11 3GUZ PAF 8.52273
12 4URF NAD 13.7097
13 4CQM NAP 14.5594
Pocket No.: 3; Query (leader) PDB : 1TED; Ligand: MYR; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 1ted.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4KRG OPE 0.508906
2 5M37 9SZ 1.73913
3 5U8U FAD 1.78117
4 4LSJ LSJ 2.71318
5 1NE7 16G 3.80623
6 3CF6 SP1 4.83461
7 4YDD MGD 5.40541
8 4YDD MD1 5.40541
9 2G30 ALA ALA PHE 5.42636
10 2VDF OCT 6.71937
11 3TN7 NJP 8.94942
12 2AJH MET 9.69388
13 2BHW XAT 12.069
14 1XHL NDP 18.1818
Pocket No.: 4; Query (leader) PDB : 1TED; Ligand: MYR; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 1ted.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1RHC F42 ACN 2.12121
2 3N2O AG2 2.54453
3 6AZQ C5J 3.05344
4 5VKM GAL SIA 4.01235
5 1GJW GLC 8.39695
6 4F4S EFO 9.21053
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