Receptor
PDB id Resolution Class Description Source Keywords
4W9N 1.84 Å EC: 2.3.1.39 ENOYL-ACYL CARRIER PROTEIN-REDUCTASE DOMAIN FROM HUMAN FATTY SYNTHASE COMPLEXED WITH TRICLOSAN HOMO SAPIENS FATTY ACID SYNTHASE FATTY ACID METABOLISM NADPH-DEPENDENTREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE HUMAN FATTY ACID SYNTHASE ENOYL-ACYL CARRIER PROTEIN-REDUCTASE DOMAIN COMPLEX TRICLOSAN REVEALS ALLOSTERIC PROTEIN-PROTEIN INTERF INHIBITION. J.BIOL.CHEM. V. 289 33287 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA D:1903;
D:1902;
C:1902;
B:1904;
Part of Protein;
Invalid;
Part of Protein;
Invalid;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
CL A:1902;
B:1902;
A:1903;
C:1903;
B:1903;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
TCL D:1904;
B:1905;
Valid;
Valid;
none;
none;
ic50 = 54.7 uM
289.542 C12 H7 Cl3 O2 c1cc(...
IMD A:1901;
D:1901;
B:1901;
C:1901;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
69.085 C3 H5 N2 c1c[n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W9N 1.84 Å EC: 2.3.1.39 ENOYL-ACYL CARRIER PROTEIN-REDUCTASE DOMAIN FROM HUMAN FATTY SYNTHASE COMPLEXED WITH TRICLOSAN HOMO SAPIENS FATTY ACID SYNTHASE FATTY ACID METABOLISM NADPH-DEPENDENTREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE HUMAN FATTY ACID SYNTHASE ENOYL-ACYL CARRIER PROTEIN-REDUCTASE DOMAIN COMPLEX TRICLOSAN REVEALS ALLOSTERIC PROTEIN-PROTEIN INTERF INHIBITION. J.BIOL.CHEM. V. 289 33287 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4W9N ic50 = 54.7 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
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 4W9N ic50 = 54.7 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
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 4W9N ic50 = 54.7 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TCL; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 TCL 1 1
2 FT3 0.666667 0.758621
3 FT2 0.652174 0.88
4 FT1 0.652174 0.916667
5 FB4 0.555556 0.709677
6 JPM 0.555556 0.88
7 JPJ 0.545455 0.88
8 JPA 0.535714 0.88
9 JPL 0.526316 0.758621
10 8PC 0.517241 0.6875
11 DCN 0.511111 1
12 JPN 0.508475 0.846154
13 CH8 0.489362 1
14 J47 0.454545 0.814815
15 43F 0.418182 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W9N; Ligand: TCL; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 4w9n.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4D4U FUC 0.009651 0.4021 1.5873
2 3KV5 OGA 0.0108 0.40244 1.76991
3 5EOB 5QQ 0.03345 0.4261 1.88088
4 1IOW ADP 0.04437 0.40474 2.61438
5 1IOW PHY 0.04437 0.40474 2.61438
6 5DEX 5E0 0.03542 0.40043 2.82686
7 3FSM 2NC 0.02941 0.41554 2.95567
8 1ERB ETR 0.02038 0.41586 3.27869
9 3SXF BK5 0.01985 0.42374 3.53982
10 4YBN FAD 0.02951 0.40984 4.01786
11 3QRC SCR 0.003697 0.44308 4.4586
12 1KQW RTL 0.01909 0.40472 4.47761
13 1KGI T4A 0.01812 0.41428 4.72441
14 3O26 NDP 0.03045 0.4103 5.14469
15 1ULE GLA GAL NAG 0.009087 0.41105 5.33333
16 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.01348 0.43501 6.12245
17 4P8K 38C 0.01865 0.43971 6.19469
18 5LJB RTL 0.004426 0.44085 8.14815
19 1EDO NAP 0.04873 0.40146 8.60656
20 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 0.02371 0.42063 10.0418
21 2E56 MYR 0.03166 0.40939 10.4167
22 2QO4 CHD 0.03463 0.40611 11.1111
23 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.01889 0.41892 11.7647
24 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.039 0.41272 12
25 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.02927 0.4347 12.2449
26 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 0.0332 0.41467 12.2449
27 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.003789 0.46242 12.3711
28 4WN5 MVC 0.02043 0.41003 13.0435
29 1GP6 QUE 0.007263 0.43804 13.5693
30 1GP6 SIN 0.01146 0.42618 13.5693
31 1GP6 DH2 0.01146 0.42618 13.5693
32 3G08 FEE 0.01282 0.45038 14.1414
33 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.0161 0.42635 14.1414
34 3TAY MN0 0.02276 0.41331 17.1779
35 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.0407 0.41433 21.6495
36 1DKF OLA 0.01576 0.40494 22.7468
37 3S43 478 0.01904 0.42001 24.2424
38 3T3C 017 0.02382 0.41356 26.2626
39 2I0D MUT 0.0471 0.42394 27.2727
Pocket No.: 2; Query (leader) PDB : 4W9N; Ligand: TCL; 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: 4w9n.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4W9N; Ligand: TCL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4w9n.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4W9N; Ligand: TCL; Similar sites found: 24
This union binding pocket(no: 4) in the query (biounit: 4w9n.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1IDA 0PO 0.03744 0.4113 None
2 2Q1H AS4 0.02565 0.40133 2
3 3NWQ 2NC 0.03647 0.40545 2.0202
4 1R5L VIV 0.03455 0.40129 2.29008
5 1ZB6 GST 0.006852 0.44523 2.60586
6 5BO9 SIA GAL NGS 0.04977 0.40387 2.78638
7 2XMY CDK 0.005902 0.47777 3.02013
8 3L0E G58 0.03451 0.40261 3.16206
9 5JSD ACY 1GN GAL 1GN BGC ACY GAL BGC 0.03564 0.41701 3.24484
10 1S4M LUM 0.01504 0.42574 3.41297
11 3KCC CMP 0.0131 0.41581 5
12 2GJ5 VD3 0.01905 0.43008 5.55556
13 5HA0 LTD 0.02723 0.40938 5.76923
14 4J7Q B7N 0.02885 0.41828 6.00601
15 4HN1 TYD 0.01454 0.40577 6.96517
16 4TW7 37K 0.03432 0.40443 7.8125
17 2NNQ T4B 0.02809 0.42097 8.39695
18 4QXB OGA 0.01573 0.40111 8.82353
19 3T1A 5MA 0.02506 0.40319 10.6195
20 3ACL 3F1 0.009747 0.42101 11.1486
21 3DLG GWE 0.0446 0.42623 11.5044
22 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.04124 0.41894 12
23 5L2J 6UL 0.04902 0.42479 12.2449
24 4XT2 43L 0.03159 0.40193 20.6612
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