Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BNE B:1003;
Valid;
none;
ic50 = 0.06 nM
471.594 C28 H33 N5 O2 CC[C@...
FPP B:1002;
Valid;
none;
submit data
382.326 C15 H28 O7 P2 CC(=C...
SUC B:938;
Valid;
none;
submit data
342.296 C12 H22 O11 C([C@...
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: BNE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BNE 1 1
Ligand no: 2; Ligand: FPP; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 OTP 1 0.975
2 ZTP 1 0.975
3 GRG 1 1
4 FPP 1 1
5 VTP 1 0.975
6 GPP 0.911111 0.974359
7 DSL 0.744681 0.9
8 0K3 0.744681 0.9
9 FJP 0.744681 0.923077
10 FDF 0.727273 0.904762
11 FFF 0.714286 0.928571
12 FGG 0.590164 0.928571
13 FPF 0.57377 0.928571
14 2CF 0.57377 0.928571
15 10E 0.568627 0.702128
16 10D 0.568627 0.785714
17 MGM 0.5625 0.764706
18 DMA 0.5625 0.846154
19 A4S 0.558824 0.698113
20 3E9 0.555556 0.951219
21 FPS 0.551724 0.880952
22 GGS 0.551724 0.880952
23 H6P 0.54902 0.785714
24 FPQ 0.539683 0.826087
25 10G 0.538462 0.767442
26 FII 0.507937 0.666667
27 GST 0.482759 0.857143
28 PS7 0.48 0.906977
29 FHP 0.473684 0.761905
30 1NH 0.457831 0.770833
31 0FV 0.442623 0.904762
32 LA6 0.442623 0.904762
33 749 0.428571 0.897436
34 SZH 0.428571 0.655172
Ligand no: 3; Ligand: SUC; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC FRU 1 1
2 SWE 1 1
3 SUC 1 1
4 FRU GLC GLA 0.736842 0.972973
5 RAF 0.736842 0.972973
6 SUP 0.701754 0.8
7 GLC FRU FRU 0.684211 0.972973
8 DQR 0.666667 0.972973
9 FNY 0.612903 0.972973
10 NYT 0.612903 0.972973
11 20S 0.534247 0.8
12 SUC GLA 0.5 0.921053
13 AGR 0.467532 0.782609
14 TRE 0.42 0.864865
15 MMA 0.411765 0.789474
16 MBG 0.411765 0.789474
17 AMG 0.411765 0.789474
18 GYP 0.411765 0.789474
19 GLC GLC FRU 0.4 0.947368
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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