Receptor
PDB id Resolution Class Description Source Keywords
1JCS 2.2 Å EC: 2.5.1.58 CRYSTAL STRUCTURE OF RAT PROTEIN FARNESYLTRANSFERASE COMPLEX THE PEPTIDE SUBSTRATE TKCVFM AND AN ANALOG OF FARNESYL DIPH RATTUS NORVEGICUS FTASE PFT PFTASE FT FPT FARNESYLTRANSFERASE FARNESYL TRANSFERASE FARNESYL PROTEIN TRANSFERASE CAAX RAS CANCEINHIBITOR TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR C
Ref.: THE CRYSTAL STRUCTURE OF HUMAN PROTEIN FARNESYLTRAN REVEALS THE BASIS FOR INHIBITION BY CAAX TETRAPEPTI THEIR MIMETICS. PROC.NATL.ACAD.SCI.USA V. 98 12948 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY B:3002;
B:3003;
 Invalid;
Invalid;
 none;
none;
 submit data
60.052 C2 H4 O2 CC(=O...
FII B:1002;
 Valid;
 none;
 submit data
359.398 C17 H30 N O5 P CC(=C...
THR LYS CYS VAL PHE MET C:1;
 Valid;
 none;
 submit data
728.957 n/a S(CCC...
ZN B:1001;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MZC 2 Å EC: 2.5.1.58 CO-CRYSTAL STRUCTURE OF HUMAN FARNESYLTRANSFERASE WITH FARNESYLDIPHOSPHATE AND INHIBITOR COMPOUND 33A HOMO SAPIENS ALPHA-ALPHA BARREL INHIBITOR FTASE PFTASE FPP CAAX RASTRANSFERASE
Ref.: DUAL PROTEIN FARNESYLTRANSFERASE-GERANYLGERANYLTRAN INHIBITORS AS POTENTIAL CANCER CHEMOTHERAPEUTIC AGE J.MED.CHEM. V. 46 2973 2003
Members (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1SA4 - JAN C27 H22 Cl2 N4 O Cn1cncc1[C....
2 4GTM ic50 = 9.2 nM 7TM C36 H42 N6 O5 S CCCCCCNC(=....
3 1S63 Ki = 0.9 nM 778 C22 H20 Cl N5 O c1cc(cc(c1....
4 1TN7 - FII C17 H30 N O5 P CC(=CCC/C(....
5 3E30 - FPP C15 H28 O7 P2 CC(=CCC/C(....
6 3E37 ic50 = 4050 nM ED5 C32 H42 N6 O4 S Cc1ccccc1S....
7 1LD8 ic50 = 3.5 nM U49 C26 H21 N5 O2 c1cc2ccc3c....
8 3PZ4 ic50 = 6 nM 3PZ C29 H29 N5 O3 S Cn1cncc1CN....
9 3KSL - SZH C13 H25 F3 N2 O9 P2 C[C@@H](CC....
10 3E32 - FPP C15 H28 O7 P2 CC(=CCC/C(....
11 1JCQ - FPP C15 H28 O7 P2 CC(=CCC/C(....
12 1O1S Ki = 49 nM 1NH C24 H30 O9 P2 C/C(=CCO[P....
13 1MZC ic50 = 0.06 nM BNE C28 H33 N5 O2 CC[C@]1(CC....
14 4GTR - FPP C15 H28 O7 P2 CC(=CCC/C(....
15 2ZIR ic50 = 6.4 nM NH7 C30 H27 Cl N4 O4 Cn1cncc1[C....
16 1TN8 - FII C17 H30 N O5 P CC(=CCC/C(....
17 3E34 - FPP C15 H28 O7 P2 CC(=CCC/C(....
18 4GTO ic50 = 10.5 nM 7TO C30 H28 F3 N5 O6 S2 Cn1cncc1CN....
19 1JCS - FII C17 H30 N O5 P CC(=CCC/C(....
20 3KSQ ic50 = 0.38 nM Z96 C28 H32 Cl N5 O3 CC(C)(C)OC....
21 1JCR - CYS VAL PHE MET n/a n/a
22 3E33 - FPP C15 H28 O7 P2 CC(=CCC/C(....
23 1O1R - GRG C20 H36 O7 P2 CC(=CCC/C(....
24 1LD7 ic50 = 1.1 nM U66 C27 H27 N5 O2 c1cc2ccc3c....
25 1O5M ic50 = 1.9 nM 336 C27 H31 Br2 Cl N4 O2 c1c(cc(c2c....
26 1O1T - 2NH C36 H62 N4 O6 S2 CC[C@H](C)....
27 2IEJ - FII C17 H30 N O5 P CC(=CCC/C(....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1SA4 - JAN C27 H22 Cl2 N4 O Cn1cncc1[C....
2 4GTM ic50 = 9.2 nM 7TM C36 H42 N6 O5 S CCCCCCNC(=....
3 1S63 Ki = 0.9 nM 778 C22 H20 Cl N5 O c1cc(cc(c1....
4 1TN7 - FII C17 H30 N O5 P CC(=CCC/C(....
5 3E30 - FPP C15 H28 O7 P2 CC(=CCC/C(....
6 3E37 ic50 = 4050 nM ED5 C32 H42 N6 O4 S Cc1ccccc1S....
7 1LD8 ic50 = 3.5 nM U49 C26 H21 N5 O2 c1cc2ccc3c....
8 3PZ4 ic50 = 6 nM 3PZ C29 H29 N5 O3 S Cn1cncc1CN....
9 3KSL - SZH C13 H25 F3 N2 O9 P2 C[C@@H](CC....
10 3E32 - FPP C15 H28 O7 P2 CC(=CCC/C(....
11 1JCQ - FPP C15 H28 O7 P2 CC(=CCC/C(....
12 1O1S Ki = 49 nM 1NH C24 H30 O9 P2 C/C(=CCO[P....
13 1MZC ic50 = 0.06 nM BNE C28 H33 N5 O2 CC[C@]1(CC....
14 4GTR - FPP C15 H28 O7 P2 CC(=CCC/C(....
15 2ZIR ic50 = 6.4 nM NH7 C30 H27 Cl N4 O4 Cn1cncc1[C....
16 1TN8 - FII C17 H30 N O5 P CC(=CCC/C(....
17 3E34 - FPP C15 H28 O7 P2 CC(=CCC/C(....
18 4GTO ic50 = 10.5 nM 7TO C30 H28 F3 N5 O6 S2 Cn1cncc1CN....
19 1JCS - FII C17 H30 N O5 P CC(=CCC/C(....
20 3KSQ ic50 = 0.38 nM Z96 C28 H32 Cl N5 O3 CC(C)(C)OC....
21 1JCR - CYS VAL PHE MET n/a n/a
22 3E33 - FPP C15 H28 O7 P2 CC(=CCC/C(....
23 1O1R - GRG C20 H36 O7 P2 CC(=CCC/C(....
24 1LD7 ic50 = 1.1 nM U66 C27 H27 N5 O2 c1cc2ccc3c....
25 1O5M ic50 = 1.9 nM 336 C27 H31 Br2 Cl N4 O2 c1c(cc(c2c....
26 1O1T - 2NH C36 H62 N4 O6 S2 CC[C@H](C)....
27 2IEJ - FII C17 H30 N O5 P CC(=CCC/C(....
28 1NI1 ic50 = 0.9 nM 2C5 C25 H17 Cl2 N5 O Cn1cncc1[C....
29 2R2L ic50 = 0.58 nM PB9 C28 H33 N7 O4 S Cn1cncc1CN....
30 1QBQ Ki = 5 nM HFP C15 H33 O4 P CC(C)CCCC(....
31 1N95 - HFP C15 H33 O4 P CC(C)CCCC(....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1SA4 - JAN C27 H22 Cl2 N4 O Cn1cncc1[C....
2 4GTM ic50 = 9.2 nM 7TM C36 H42 N6 O5 S CCCCCCNC(=....
3 1S63 Ki = 0.9 nM 778 C22 H20 Cl N5 O c1cc(cc(c1....
4 1TN7 - FII C17 H30 N O5 P CC(=CCC/C(....
5 3E30 - FPP C15 H28 O7 P2 CC(=CCC/C(....
6 3E37 ic50 = 4050 nM ED5 C32 H42 N6 O4 S Cc1ccccc1S....
7 1LD8 ic50 = 3.5 nM U49 C26 H21 N5 O2 c1cc2ccc3c....
8 3PZ4 ic50 = 6 nM 3PZ C29 H29 N5 O3 S Cn1cncc1CN....
9 3KSL - SZH C13 H25 F3 N2 O9 P2 C[C@@H](CC....
10 3E32 - FPP C15 H28 O7 P2 CC(=CCC/C(....
11 1JCQ - FPP C15 H28 O7 P2 CC(=CCC/C(....
12 1O1S Ki = 49 nM 1NH C24 H30 O9 P2 C/C(=CCO[P....
13 1MZC ic50 = 0.06 nM BNE C28 H33 N5 O2 CC[C@]1(CC....
14 4GTR - FPP C15 H28 O7 P2 CC(=CCC/C(....
15 2ZIR ic50 = 6.4 nM NH7 C30 H27 Cl N4 O4 Cn1cncc1[C....
16 1TN8 - FII C17 H30 N O5 P CC(=CCC/C(....
17 3E34 - FPP C15 H28 O7 P2 CC(=CCC/C(....
18 4GTO ic50 = 10.5 nM 7TO C30 H28 F3 N5 O6 S2 Cn1cncc1CN....
19 1JCS - FII C17 H30 N O5 P CC(=CCC/C(....
20 3KSQ ic50 = 0.38 nM Z96 C28 H32 Cl N5 O3 CC(C)(C)OC....
21 1JCR - CYS VAL PHE MET n/a n/a
22 3E33 - FPP C15 H28 O7 P2 CC(=CCC/C(....
23 1O1R - GRG C20 H36 O7 P2 CC(=CCC/C(....
24 1LD7 ic50 = 1.1 nM U66 C27 H27 N5 O2 c1cc2ccc3c....
25 1O5M ic50 = 1.9 nM 336 C27 H31 Br2 Cl N4 O2 c1c(cc(c2c....
26 1O1T - 2NH C36 H62 N4 O6 S2 CC[C@H](C)....
27 2IEJ - FII C17 H30 N O5 P CC(=CCC/C(....
28 1NI1 ic50 = 0.9 nM 2C5 C25 H17 Cl2 N5 O Cn1cncc1[C....
29 2R2L ic50 = 0.58 nM PB9 C28 H33 N7 O4 S Cn1cncc1CN....
30 1QBQ Ki = 5 nM HFP C15 H33 O4 P CC(C)CCCC(....
31 1N95 - HFP C15 H33 O4 P CC(C)CCCC(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FII; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FII 1 1
2 DSL 0.553571 0.603448
3 0K3 0.553571 0.603448
4 FJP 0.553571 0.614035
5 GRG 0.507937 0.666667
6 FPP 0.507937 0.666667
7 VTP 0.507937 0.655172
8 OTP 0.507937 0.655172
9 ZTP 0.507937 0.655172
10 FPQ 0.5 0.683333
11 GPP 0.444444 0.649123
12 C0X 0.444444 0.622951
13 FPS 0.41791 0.6
14 GGS 0.41791 0.6
15 FFF 0.402778 0.633333
Ligand no: 2; Ligand: THR LYS CYS VAL PHE MET; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 THR LYS CYS VAL PHE MET 1 1
2 THR LYS CYS VAL VAL MET 0.75 0.942308
3 CYS VAL PHE MET 0.65625 0.826923
4 THR PHE LYS LYS THR ASN 0.6 0.836364
5 CYS THR PHE LYS THR LYS THR ASN 0.544643 0.854545
6 VAL GLN GLN GLU SER SER PHE VAL MET 0.543103 0.907407
7 ALA ILE PHE GLN SER SER MET THR LYS 0.531746 0.910714
8 LYS CYS VAL VAL MET 0.53 0.846154
9 LEU PRO PHE GLU LYS SER THR VAL MET 0.507042 0.787879
10 ALA MET TYR LYS 0.504673 0.854545
11 THR PHE ALY SER ILE MET LYS 0.496241 0.892857
12 ALA VAL TYR ASN PHE ALA THR MET 0.492063 0.79661
13 ACE MET GLU GLU VAL PHE 0.472727 0.777778
14 LYS MET ASN THR GLN PHE THR ALA VAL 0.470149 0.945455
15 CYS ASP PTR ALA ASN PHE LYS 0.462264 0.759259
16 GLU GLN TYR LYS PHE TYR SER VAL 0.456693 0.766667
17 LEU PRO PHE ASP LYS THR THR ILE MET 0.44898 0.787879
18 LEU PRO PHE ASP LYS SER THR ILE MET 0.447368 0.776119
19 GLU LEU LYS ARG LYS MET ILE TYR MET 0.439716 0.75
20 PHE LEU SER TYR LYS 0.438017 0.810345
21 GLU LEU ARG ARG LYS MET MET TYR MET 0.43609 0.777778
22 THR LYS ASN TYR LYS GLN PHE SER VAL 0.434109 0.783333
23 LYS VAL LEU PHE LEU ASP GLY 0.430894 0.796296
24 LYS VAL ILE THR PHE ILE ASP LEU 0.430769 0.888889
25 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.427536 0.803571
26 CYS VAL ASN GLY SER CYS PHE THR VAL 0.427481 0.803571
27 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.426357 0.803571
28 PHE LEU ALA TYR LYS 0.42623 0.77193
29 TYR GLY GLY PHE MET 0.425 0.762712
30 PRO 0A1 VAL PSA ALA MET THR 0.423358 0.816667
31 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.422535 0.666667
32 ACE PHE ASP GLU MET GLU GLU CYS 0.422414 0.814815
33 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.421429 0.746032
34 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.420168 0.672414
35 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 0.420168 0.849057
36 SER LEU LYS LEU MET THR THR VAL 0.418803 0.924528
37 ALA THR ILE GLY THR ALA MET TYR LYS 0.41844 0.894737
38 ASP PHE M3L THR ASP 0.418033 0.833333
39 GLY SER LYS MET GLU GLU VAL ASP 0.416667 0.857143
40 ARG VAL LEU PHE GLU ALA MET 0.416058 0.766667
41 PHE TYR ARG ALA LEU MET 0.414815 0.746032
42 GLU ILE ILE ASN PHE GLU LYS LEU 0.413534 0.785714
43 GLU LEU ASN ARG LYS MET ILE TYR MET 0.413333 0.769231
44 SER ILE ILE ASN PHE GLU LYS LEU 0.410448 0.839286
45 PHE LEU GLU LYS 0.408696 0.792453
46 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.407692 0.8
47 GLU THR PHE TYR VAL ASP GLY 0.40625 0.762712
48 GLN VAL ASN PHE LEU GLY LYS 0.406015 0.785714
49 GLY ASP GLU VAL LYS VAL PHE ARG 0.405797 0.688525
50 THR THR ALA PRO PHE LEU SER GLY LYS 0.402685 0.716418
51 LEU PRO PHE GLU ARG ALA THR VAL MET 0.402516 0.71831
52 ALA GLU THR PHE TYR VAL ASP GLY 0.401575 0.724138
53 LYS ALA VAL PHE ASN PHE ALA THR MET 0.4 0.803571
54 GLU ASN GLN LYS GLU TYR PHE PHE 0.4 0.7
55 SER GLY ILE PHE LEU GLU THR SER 0.4 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: FII; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: THR LYS CYS VAL PHE MET; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MZC; Ligand: BNE; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 1mzc.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 3SFX JAN 48.5126
2 3SFX FII 48.5126
3 3Q78 FPS 48.5126
Pocket No.: 2; Query (leader) PDB : 1MZC; Ligand: GLC FRU; 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: 1mzc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1MZC; Ligand: FPP; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 1mzc.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 3SFX FII 48.5126
2 3SFX JAN 48.5126
3 3Q78 FPS 48.5126
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