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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 with APoc: 73
This union binding pocket(no: 1) in the query (biounit: 4w9n.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4D4U FUC 1.5873
2 3KV5 OGA 1.76991
3 4KBA 1QM 1.81269
4 5EOB 5QQ 1.88088
5 1ONI BEZ 2.17391
6 3PG7 PTY 2.34375
7 4O1Z MXM 2.35988
8 1IOW PHY 2.61438
9 5OX6 A1Z 2.77778
10 5DEX 5E0 2.82686
11 3FSM 2NC 2.95567
12 1ZBQ NAD 3.0581
13 5C3R HMU 3.24484
14 5C3R AKG 3.24484
15 6EXF LYS 3.24484
16 1ERB ETR 3.27869
17 3VBK 0FX 3.41463
18 3VBK COA 3.41463
19 3CH6 NAP 3.4965
20 3CH6 311 3.4965
21 4ONA UW1 3.53982
22 5HW4 SAM 3.62903
23 4YBN FAD 4.01786
24 2YG2 S1P 4.06977
25 2D0V PQQ 4.12979
26 3QRC SCR 4.4586
27 1KQW RTL 4.47761
28 1KGI T4A 4.72441
29 5GLT BGC GAL NAG GAL 4.92958
30 4YHQ G10 5.05051
31 3O26 NDP 5.14469
32 5J6A P46 5.30973
33 1ULE GLA GAL NAG 5.33333
34 4NAT 2W5 5.625
35 6GNO XDI 5.92593
36 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 6.12245
37 3Q8G PEE 6.25
38 4XCB HY0 6.89655
39 3KIV ACA 7.59494
40 5LJB RTL 8.14815
41 1OPB RET 8.20895
42 1EDO NAP 8.60656
43 4NV7 COA 9.29487
44 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 10.0418
45 3MWS 017 10.101
46 3OUM TOF 10.3448
47 2E56 MYR 10.4167
48 3DLG GWE 11.5044
49 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 11.7647
50 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 12
51 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 12
52 4NJS G08 12.1212
53 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 12.2449
54 2Z81 PCJ 12.3894
55 4M8E 29V 12.5541
56 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 12.5581
57 2I7C AAT 12.7208
58 2Z77 HE7 12.9496
59 4WN5 MVC 13.0435
60 1GP6 QUE 13.5693
61 1GP6 SIN 13.5693
62 1GP6 DH2 13.5693
63 1TW4 CHD 13.6
64 3RUG DB6 14.1414
65 3G08 FEE 14.1414
66 3QUZ QUV 14.1414
67 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 14.1414
68 5FKP 6UL 14.1414
69 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 21.6495
70 1DKF OLA 22.7468
71 1F5F DHT 22.9268
72 3S43 478 24.2424
73 3T3C 017 26.2626
Pocket No.: 2; Query (leader) PDB : 4W9N; Ligand: TCL; 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: 4w9n.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4W9N; Ligand: TCL; Similar sites found with APoc: 46
This union binding pocket(no: 3) in the query (biounit: 4w9n.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1IDA 0PO None
2 1UNB PN1 1.60772
3 1UNB AKG 1.60772
4 1FO3 KIF 1.76991
5 2Q1H AS4 2
6 3NWQ 2NC 2.0202
7 4J36 1HR 2.0649
8 1R5L VIV 2.29008
9 1ZB6 GST 2.60586
10 5BO9 SIA GAL NGS 2.78638
11 2XMY CDK 3.02013
12 3VV1 GAL FUC 3.125
13 5AYT L6Y 3.14465
14 3L0E G58 3.16206
15 5JSD ACY 1GN GAL 1GN BGC ACY GAL BGC 3.24484
16 1S4M LUM 3.41297
17 3TCT 3MI 3.93701
18 1EWF PC1 4.12979
19 3WSJ MK1 4.31034
20 5FPX GLY SER SER HIS HIS HIS HIS HIS 4.42478
21 5H9Q TD2 4.51613
22 2HKA C3S 4.61538
23 3KCC CMP 5
24 3STK PLM 5.30303
25 2GJ5 VD3 5.55556
26 5HA0 LTD 5.76923
27 4J7Q B7N 6.00601
28 4E70 N7I 6.48968
29 5OJ7 AR6 6.99301
30 1SIV PSI 7.07071
31 5IXG OTP 7.10059
32 3B8X G4M 7.37463
33 4TW7 37K 7.8125
34 2NNQ T4B 8.39695
35 4QXB OGA 8.82353
36 5N2F 8HW 8.87097
37 1QFT HSM 9.14286
38 3MHA Z69 9.35961
39 2J4K U5P 9.73451
40 3T1A 5MA 10.6195
41 2QO4 CHD 11.1111
42 3ACL 3F1 11.1486
43 1SR7 MOF 15.444
44 5TBM 79A 21.3675
45 6C8X BVR 22.2222
46 5DOZ NDP 46.4497
Pocket No.: 4; Query (leader) PDB : 4W9N; Ligand: TCL; 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: 4w9n.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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