Receptor
PDB id Resolution Class Description Source Keywords
1TN7 2.3 Å EC: 2.5.1.58 PROTEIN FARNESYLTRANSFERASE COMPLEXED WITH A TC21 PEPTIDE SUBSTRATE AND A FPP ANALOG AT 2.3A RESOLUTION RATTUS NORVEGICUS FTASE FARNESYLTRANSFERASE FARNESYL TRANSFERASE PRENYLTRANSFERASE CAAX TC21 LIPID MODIFICATION PRENYLATION SUBSTRATE SELECTIVITY
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF CAAX PRENYLTRANSFERASES COMPLEXED WITH SUBSTRATES DEFINES RULES OF PROTEIN SUBSTRATE SELECTIVITY. J.MOL.BIOL. V. 343 417 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:3004;
B:3002;
 Invalid;
Invalid;
 none;
none;
 submit data
60.052 C2 H4 O2 CC(=O...
FII B:1;
 Valid;
 none;
 submit data
359.398 C17 H30 N O5 P CC(=C...
LYS LYS SER LYS THR LYS CYS VAL ILE PHE C:2004;
 Valid;
 none;
 submit data
651.806 n/a SCC(N...
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: LYS LYS SER LYS THR LYS CYS VAL ILE PHE; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 1 1
2 GLU THR LEU GLU ASP SER VAL PHE 0.484536 0.854167
3 ARG ABA VAL ILE PHE ALA ASN ILE 0.459677 0.719298
4 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.435185 0.836735
5 ACE CYS VAL ILE MSE 0.428571 0.698113
6 LYS VAL ILE THR PHE ILE ASP LEU 0.427419 0.882353
7 ALA PHE 0.423529 0.630435
8 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.422764 0.862745
9 THR LYS CYS VAL PHE MET 0.420168 0.849057
10 GLU VAL ASN 1OL ALA GLU PHE 0.418605 0.784314
11 ACE MET GLU GLU VAL PHE 0.416667 0.698113
12 CYS VAL PHE MET 0.415094 0.78
13 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.414634 0.897959
14 ALA GLU THR PHE 0.411765 0.8125
15 SER LEU PHE ASN THR VAL ALA THR LEU 0.41129 0.877551
16 THR ASN GLU PHE ALA PHE 0.411215 0.686275
17 0HT 0.409091 0.773585
18 SER LEU PHE ASN THR ILE ALA VAL LEU 0.40458 0.897959
19 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.403509 0.716981
20 LYS VAL LEU SER LYS ILE PHE MYR 0.402878 0.767857
21 ARG ABA GLN ILE PHE ALA ASN ILE 0.401575 0.784314
22 ARG ABA PHE ILE PHE ALA ASN ILE 0.401575 0.677966
Similar Ligands (3D)
Ligand no: 1; Ligand: FII; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: LYS LYS SER LYS THR LYS CYS VAL ILE PHE; 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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