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
652.814 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 RAS TRANSFERASE
Ref.: DUAL PROTEIN FARNESYLTRANSFERASE-GERANYLGERANYLTRANSFERASE-I INHIBITORS AS POTENTIAL CANCER CHEMOTHERAPEUTIC AGENTS. 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 5 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
Ligand no: 1; Ligand: FII; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 FII 1 1
2 0K3 0.553571 0.603448
3 DSL 0.553571 0.603448
4 FJP 0.553571 0.614035
5 FPP 0.507937 0.666667
6 ZTP 0.507937 0.655172
7 VTP 0.507937 0.655172
8 GRG 0.507937 0.666667
9 OTP 0.507937 0.655172
10 FPQ 0.5 0.683333
11 GPP 0.444444 0.649123
12 GGS 0.41791 0.6
13 FPS 0.41791 0.6
14 FFF 0.402778 0.633333
Ligand no: 2; Ligand: LYS LYS SER LYS THR LYS CYS VAL ILE PHE; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 1 1
2 THR LYS CYS VAL PHE MET 0.508929 0.846154
3 GLU THR LEU GLU ASP SER VAL PHE 0.494845 0.851064
4 SER LEU PHE ASN THR ILE ALA VAL LEU 0.479339 0.897959
5 ARG ABA VAL ILE PHE ALA ASN ILE 0.47541 0.701754
6 LYS VAL ILE THR PHE ILE ASP LEU 0.454545 0.86
7 ALA GLU THR PHE 0.431373 0.808511
8 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.430894 0.84
9 CYS VAL PHE MET 0.428571 0.77551
10 VAL ASN ASP ILE PHE GLU ALA ILE 0.427419 0.78
11 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.42623 0.86
12 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.422764 0.895833
13 SER SER ILE GLU PHE ALA ARG LEU 0.419847 0.754386
14 THR PHE LYS LYS THR ASN 0.419643 0.754717
15 SER GLU ILE GLU PHE ALA ARG LEU 0.418605 0.736842
16 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.418182 0.833333
17 ARG ABA PHE ILE PHE ALA ASN ILE 0.416 0.661017
18 SER LEU PHE ASN THR VAL ALA THR LEU 0.414634 0.857143
19 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.414634 0.627119
20 THR ASN GLU PHE ALA PHE 0.412844 0.647059
21 ACE GLN LEU ALA LEU PHE 0.412844 0.714286
22 THR LYS THR ALA THR ILE ASN ALA SER 0.410256 0.754717
23 ASP PHE SER ILE 0.409524 0.87234
24 ARG ABA GLN ILE PHE ALA ASN ILE 0.409449 0.764706
25 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.409091 0.754717
26 ILE ASN PHE ASP PHE ASN THR ILE 0.408696 0.803922
27 THR ILE THR SER 0.408602 0.869565
28 GLU VAL ASN 1OL ALA GLU PHE 0.407692 0.764706
29 THR LYS CYS VAL VAL MET 0.407407 0.788462
30 ACE MET GLU GLU VAL PHE 0.40708 0.711538
31 ILE ILE SER ALA VAL VAL GLY ILE LEU 0.4 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MZC; Ligand: SUC; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 1mzc.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q9I TEO 0.02764 0.43016 2.746
2 5M67 NAD 0.02922 0.42394 2.87958
3 5M67 ADE 0.03353 0.42063 2.87958
4 4FMS BDP 0.005684 0.41974 2.87958
5 5M67 3D1 0.0355 0.41927 2.87958
6 5FA6 NAP 0.02199 0.44453 2.91262
7 5FA6 FAD 0.02153 0.44453 2.91262
8 5FA6 FMN 0.02106 0.44453 2.91262
9 1DEK DGP 0.004708 0.43246 5.80913
10 5UAO FAD 0.02042 0.42583 5.94966
11 3C6K SPD 0.04395 0.4022 6.29921
12 3C6K MTA 0.04395 0.4022 6.29921
13 2OUA AES 0.008672 0.42226 6.91489
14 3NOJ PYR 0.02237 0.4056 8.40336
15 3EYA FAD 0.005526 0.45094 16.7539
Pocket No.: 2; Query (leader) PDB : 1MZC; Ligand: BNE; Similar sites found: 26
This union binding pocket(no: 2) in the query (biounit: 1mzc.bio1) has 59 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PPF FLC 0.04793 0.41628 2
2 1P7T PYR 0.04129 0.42626 2.87958
3 1KAE HSO 0.03872 0.41861 3.14136
4 3B6C SDN 0.01292 0.44944 3.4188
5 4OKS 2T9 0.01197 0.44673 3.66379
6 3TDC 0EU 0.04196 0.43088 3.80577
7 1E4I NFG 0.01329 0.40503 3.89016
8 4BCQ TJF 0.04785 0.41349 3.9267
9 3P5P A3C 0.03146 0.40143 4.18848
10 2WBV SIA 0.01644 0.45409 4.2328
11 1TIQ COA 0.0274 0.41616 4.44444
12 3MBC NAP 0.02408 0.40907 4.80549
13 4RW3 SHV 0.008314 0.48008 4.96689
14 5AK8 ALA ARG 0.04466 0.41161 5.75916
15 3K8L CEY 0.01921 0.44201 6.28272
16 2AGC MYR 0.04658 0.42187 8.02469
17 3CV2 OXL 0.04341 0.42374 8.46682
18 2CB8 MYA 0.03896 0.42393 11.4943
19 1KYV RBF 0.04271 0.40033 11.9497
20 1EJH M7G 0.03497 0.42187 12.6316
21 4WNB 4BN 0.0141 0.42421 14.4385
22 1EJ4 M7G 0.01513 0.4366 42.8571
23 3SFX JAN 0.000000000000001443 0.88328 48.5126
24 3Q78 FPS 0.0000000003373 0.77731 48.5126
25 3SFX FII 0.000000000000001443 0.6722 48.5126
26 3DST GRG 0.0000000007455 0.50696 49.5468
Pocket No.: 3; Query (leader) PDB : 1MZC; Ligand: FPP; Similar sites found: 13
This union binding pocket(no: 3) in the query (biounit: 1mzc.bio1) has 59 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PPF FLC 0.04793 0.41628 2
2 1KAE HSO 0.03872 0.41861 3.14136
3 3B6C SDN 0.01292 0.44944 3.4188
4 3P5P A3C 0.03146 0.40143 4.18848
5 2WBV SIA 0.01644 0.45409 4.2328
6 4RW3 SHV 0.008314 0.48008 4.96689
7 5AK8 ALA ARG 0.04466 0.41161 5.75916
8 3K8L CEY 0.01921 0.44201 6.28272
9 3CV2 OXL 0.04341 0.42374 8.46682
10 3Q78 FPS 0.0000000003373 0.77731 48.5126
11 3SFX FII 0.000000000000001443 0.6722 48.5126
12 3SFX JAN 0.000000000000001443 0.6722 48.5126
13 3DST GRG 0.0000000007455 0.50696 49.5468
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