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Receptor
PDB id Resolution Class Description Source Keywords
1ld7 2 Å EC: 2.5.1.58 CO-CRYSTAL STRUCTURE OF HUMAN FARNESYLTRANSFERASE WITH FARNESYLDIPHOSPHATE AND INHIBITOR COMPOUND 66 HOMO SAPIENS ALPHA-ALPHA BARREL INHIBITOR FTASE PFTASE FPP CAAX RAS TRANSFERASE
Ref.: 3-AMINOPYRROLIDINONE FARNESYLTRANSFERASE INHIBITORS: DESIGN OF MACROCYCLIC COMPOUNDS WITH IMPROVED PHARMACOKINETICS AND EXCELLENT CELL POTENCY. J.MED.CHEM. V. 45 2388 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
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@...
U66 B:1003;
Valid;
none;
ic50 = 1.1 nM
453.536 C27 H27 N5 O2 c1cc2...
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: FPP; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 OTP 1 0.975
2 GRG 1 1
3 ZTP 1 0.975
4 FPP 1 1
5 VTP 1 0.975
6 GPP 0.911111 0.974359
7 DSL 0.744681 0.9
8 FJP 0.744681 0.923077
9 0K3 0.744681 0.9
10 FDF 0.727273 0.904762
11 FFF 0.714286 0.928571
12 FGG 0.590164 0.928571
13 2CF 0.57377 0.928571
14 FPF 0.57377 0.928571
15 10D 0.568627 0.785714
16 10E 0.568627 0.702128
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
35 9GB 0.415094 0.825
Ligand no: 2; Ligand: SUC; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 SUC 1 1
2 SWE 1 1
3 RAF 0.736842 0.972973
4 STW 0.724138 0.972973
5 SUP 0.701754 0.8
6 DQR 0.666667 0.972973
7 NYT 0.612903 0.972973
8 FNY 0.612903 0.972973
9 20S 0.534247 0.8
10 SUC GLA 0.5 0.921053
11 AGR 0.467532 0.782609
12 TRE 0.42 0.864865
13 AMG 0.411765 0.789474
14 MMA 0.411765 0.789474
15 GYP 0.411765 0.789474
16 MBG 0.411765 0.789474
Ligand no: 3; Ligand: U66; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 U66 1 1
2 U49 0.484848 0.901639
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MZC; Ligand: SUC; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 1mzc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZJ1 NAD 1.60183
2 2ZJ1 ARJ 1.60183
3 1Q9I FAD 2.746
4 1Q9I TEO 2.746
5 5M67 NAD 2.87958
6 5M67 ADE 2.87958
7 4FMS BDP 2.87958
8 5M67 3D1 2.87958
9 5FA6 FAD 2.91262
10 5FA6 FMN 2.91262
11 5FA6 NAP 2.91262
12 5WJ6 B4A 3.20366
13 1JQ3 AAT 3.37838
14 5GLN XYS 3.77907
15 5GLN XYP XYP XYP 3.77907
16 5Z5I XYP 4.18848
17 2O07 SPD 4.27632
18 2O07 MTA 4.27632
19 4GN8 ASO 4.34783
20 2VVL FAD 4.64646
21 2VVM FAD 4.64646
22 3K5I AIR 5.2356
23 2W5P CL8 5.36913
24 1DEK DGP 5.80913
25 5UAO FAD 5.94966
26 3C6K MTA 6.29921
27 3C6K SPD 6.29921
28 2OUA AES 6.91489
29 4NBU NAI 7.2
30 4U8P UDP 7.78032
31 3NOJ PYR 8.40336
32 6C74 PC 9.00901
33 5NGZ 2BG 12.1827
34 6C99 EQY 13.1313
35 3EYA FAD 16.7539
36 1N8V BDD 18.75
Pocket No.: 2; Query (leader) PDB : 1MZC; Ligand: BNE; Similar sites found with APoc: 60
This union binding pocket(no: 2) in the query (biounit: 1mzc.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 4PPF FLC 2
2 5HR5 ADP 2.28833
3 4G86 BNT 2.46479
4 5E70 RCD 2.746
5 1P7T PYR 2.87958
6 1KAE HSO 3.14136
7 5WJ6 B4A 3.20366
8 3B6C SDN 3.4188
9 3PTG 932 3.58127
10 4OKS 2T9 3.66379
11 1VBH PEP 3.66492
12 3TDC 0EU 3.80577
13 1E4I NFG 3.89016
14 4BCQ TJF 3.9267
15 1W55 GPP 4.04313
16 3P5P A3C 4.18848
17 2WBV SIA 4.2328
18 4PYA 2X3 4.34783
19 5M37 9SZ 4.34783
20 1TIQ COA 4.44444
21 2IDV M7G 4.51977
22 3MBC NAP 4.80549
23 4RW3 SHV 4.96689
24 4IA6 EIC 5.03433
25 5KWW 6YA 5.49199
26 4DE3 DN8 5.70342
27 5AK8 ALA ARG 5.75916
28 5FPE 3TR 6.20155
29 1KNY KAN 6.32411
30 1Q19 SSC 7.06806
31 4BCM T7Z 7.25191
32 6C0B MLI 7.69231
33 4NTO 1PW 7.72947
34 2BHW XAT 7.75862
35 2AGC MYR 8.02469
36 3CV2 OXL 8.46682
37 6CB2 OLC 8.53242
38 5X7Q GLC GLC GLC GLC 8.63874
39 5X7Q GLC GLC GLC 8.63874
40 5Z20 OXM 8.69565
41 5OSW DIU 8.92449
42 5FPN KYD 9.68586
43 3KPE TM3 10.2564
44 2CB8 MYA 11.4943
45 1KYV RBF 11.9497
46 1EJH M7G 12.6316
47 4WNB 4BN 14.4385
48 5URY PAM 15.0685
49 6BR8 6OU 15.0794
50 1N8V BDD 18.75
51 6FBZ MGP 19.7531
52 5ABX MGP 21.9512
53 6FC1 MGP 23.4375
54 2JGB MGT 35.2941
55 1EJ4 M7G 42.8571
56 2WOR 2AN 44
57 3SFX FII 48.5126
58 3SFX JAN 48.5126
59 3Q78 FPS 48.5126
60 3DST GRG 49.5468
Pocket No.: 3; Query (leader) PDB : 1MZC; Ligand: FPP; Similar sites found with APoc: 60
This union binding pocket(no: 3) in the query (biounit: 1mzc.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 4PPF FLC 2
2 5HR5 ADP 2.28833
3 4G86 BNT 2.46479
4 5E70 RCD 2.746
5 1P7T PYR 2.87958
6 1KAE HSO 3.14136
7 5WJ6 B4A 3.20366
8 3B6C SDN 3.4188
9 3PTG 932 3.58127
10 4OKS 2T9 3.66379
11 1VBH PEP 3.66492
12 3TDC 0EU 3.80577
13 1E4I NFG 3.89016
14 4BCQ TJF 3.9267
15 1W55 GPP 4.04313
16 3P5P A3C 4.18848
17 2WBV SIA 4.2328
18 4PYA 2X3 4.34783
19 5M37 9SZ 4.34783
20 1TIQ COA 4.44444
21 2IDV M7G 4.51977
22 3MBC NAP 4.80549
23 4RW3 SHV 4.96689
24 4IA6 EIC 5.03433
25 5KWW 6YA 5.49199
26 4DE3 DN8 5.70342
27 5AK8 ALA ARG 5.75916
28 5FPE 3TR 6.20155
29 1KNY KAN 6.32411
30 1Q19 SSC 7.06806
31 4BCM T7Z 7.25191
32 6C0B MLI 7.69231
33 4NTO 1PW 7.72947
34 2BHW XAT 7.75862
35 2AGC MYR 8.02469
36 3CV2 OXL 8.46682
37 6CB2 OLC 8.53242
38 5X7Q GLC GLC GLC GLC 8.63874
39 5X7Q GLC GLC GLC 8.63874
40 5Z20 OXM 8.69565
41 5OSW DIU 8.92449
42 5FPN KYD 9.68586
43 3KPE TM3 10.2564
44 2CB8 MYA 11.4943
45 1KYV RBF 11.9497
46 1EJH M7G 12.6316
47 4WNB 4BN 14.4385
48 5URY PAM 15.0685
49 6BR8 6OU 15.0794
50 1N8V BDD 18.75
51 6FBZ MGP 19.7531
52 5ABX MGP 21.9512
53 6FC1 MGP 23.4375
54 2JGB MGT 35.2941
55 1EJ4 M7G 42.8571
56 2WOR 2AN 44
57 3SFX FII 48.5126
58 3SFX JAN 48.5126
59 3Q78 FPS 48.5126
60 3DST GRG 49.5468
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