Receptor
PDB id Resolution Class Description Source Keywords
1RQJ 1.95 Å EC: 2.5.1.10 ACTIVE CONFORMATION OF FARNESYL PYROPHOSPHATE SYNTHASE BOUND ISOPENTYL PYROPHOSPHATE AND RISEDRONATE ESCHERICHIA COLI BISPHOSPHONATE ISOPRENYL SYNTHASE TRANSFERASE
Ref.: STRUCTURAL BASIS FOR BISPHOSPHONATE-MEDIATED INHIBI ISOPRENOID BIOSYNTHESIS J.BIOL.CHEM. V. 279 8526 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPR A:900;
B:902;
Valid;
Valid;
none;
none;
submit data
248.108 C5 H14 O7 P2 CC(C)...
MG A:907;
A:908;
A:909;
B:904;
B:905;
B:906;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
RIS A:901;
B:903;
Valid;
Valid;
none;
none;
submit data
283.112 C7 H11 N O7 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RQJ 1.95 Å EC: 2.5.1.10 ACTIVE CONFORMATION OF FARNESYL PYROPHOSPHATE SYNTHASE BOUND ISOPENTYL PYROPHOSPHATE AND RISEDRONATE ESCHERICHIA COLI BISPHOSPHONATE ISOPRENYL SYNTHASE TRANSFERASE
Ref.: STRUCTURAL BASIS FOR BISPHOSPHONATE-MEDIATED INHIBI ISOPRENOID BIOSYNTHESIS J.BIOL.CHEM. V. 279 8526 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1RQI - DST C5 H14 O6 P2 S CC(C)CCS[P....
2 1RQJ - RIS C7 H11 N O7 P2 c1cc(cnc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1RQI - DST C5 H14 O6 P2 S CC(C)CCS[P....
2 1RQJ - RIS C7 H11 N O7 P2 c1cc(cnc1)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1RQI - DST C5 H14 O6 P2 S CC(C)CCS[P....
2 1RQJ - RIS C7 H11 N O7 P2 c1cc(cnc1)....
3 4UMJ ic50 = 2.7 uM BFQ C9 H23 N O7 P2 CCCCC[N@](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IPR; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 IPR 1 1
2 IS3 0.666667 0.918919
3 EIP 0.631579 0.864865
4 P23 0.542857 0.885714
5 DED 0.5 0.772727
6 IPE 0.475 0.820513
7 P25 0.475 0.842105
8 P22 0.457143 0.771429
9 BHI 0.454545 0.780488
10 0CH 0.45 0.74359
11 43W 0.45 0.805556
12 0CJ 0.44186 0.842105
13 0JX 0.439024 0.828571
14 0K2 0.428571 0.805556
15 DST 0.425 0.837838
16 0O3 0.418605 0.707317
17 DP6 0.416667 0.8
18 0CM 0.414634 0.777778
19 3E9 0.413793 0.829268
Ligand no: 2; Ligand: RIS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RIS 1 1
2 HRX 0.590909 0.947368
3 2E4 0.411765 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RQJ; Ligand: RIS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1rqj.bio3) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1RQJ; Ligand: RIS; Similar sites found: 59
This union binding pocket(no: 2) in the query (biounit: 1rqj.bio3) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.008245 0.43365 None
2 4WG0 CHD 0.007787 0.43285 None
3 4URG C2E 0.03827 0.40108 None
4 5GUE GGS 0.007512 0.40098 2.00669
5 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.01665 0.41331 2.04918
6 3B9Z CO2 0.04663 0.40852 2.34114
7 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.02372 0.42048 2.38095
8 5G61 FNY 0.01011 0.40493 2.67559
9 5D3X 4IP 0.01795 0.41484 2.99401
10 2V5E SCR 0.007531 0.43457 3
11 1TV5 N8E 0.02745 0.40628 3.01003
12 3TL1 JRO 0.03554 0.40035 3.14465
13 1J54 TMP 0.007995 0.41312 3.22581
14 4J26 EST 0.01505 0.40753 3.33333
15 4KWD JF2 0.0007053 0.43356 3.34448
16 2Y7P SAL 0.02113 0.41226 3.34448
17 5FQK 6NT 0.03373 0.40324 3.34572
18 3P5P A3C 0.005159 0.41118 3.67893
19 5F91 5WJ 0.01892 0.40647 3.67893
20 5LWY OLA 0.008252 0.40555 3.76712
21 1R6N 434 0.03829 0.40308 4.2654
22 5V4R MGT 0.003277 0.46016 4.32099
23 1NF8 BOG 0.02755 0.40882 4.34783
24 3LXI CAM 0.03587 0.4006 4.34783
25 2YOO K2B 0.01094 0.40012 4.34783
26 3G08 FEE 0.01723 0.40411 5.05051
27 5L2J 6UL 0.01137 0.41832 5.10204
28 5L2J 70E 0.01211 0.41832 5.10204
29 5U9J GER 0.02629 0.40727 5.32544
30 1US5 GLU 0.01768 0.40412 5.41401
31 4W4S B29 0.004714 0.40644 5.68562
32 4ZGM 32M 0.02339 0.40752 5.7377
33 5JF2 SF7 0.008585 0.40479 5.88235
34 4RLT FSE 0.01501 0.40758 6.12245
35 2GN2 C5P 0.003341 0.46063 6.35452
36 4V3I ASP LEU THR ARG PRO 0.00799 0.4378 6.61479
37 5HCN DAO 0.009539 0.43035 6.89655
38 1I0B PEL 0.02548 0.41682 7.02341
39 3R9V DXC 0.02888 0.407 7.34266
40 5VRH OLB 0.02174 0.41387 7.35786
41 4OKZ 3E9 0.001769 0.40981 7.35786
42 3ZPG 5GP 0.02538 0.40218 7.35786
43 3LDW ZOL 0.00000000003468 0.64565 8.3612
44 3LDW IPE 0.000000009522 0.60444 8.3612
45 1OW4 2AN 0.008477 0.41962 8.52713
46 4UCC ZKW 0.007177 0.44371 9.44206
47 2VWA PTY 0.01801 0.41869 9.90099
48 2QJY UQ2 0.03609 0.4 10.1604
49 5OCA 9QZ 0.006466 0.4384 10.3679
50 5CX8 TG6 0.02219 0.41839 10.3679
51 3SDV 911 0.004056 0.43081 11.0368
52 2O1O RIS 0.00000006571 0.70629 15.3846
53 4V2O CLQ 0.02899 0.40098 18.2927
54 2Y69 CHD 0.03262 0.40176 20.2703
55 5MWE TCE 0.01645 0.41796 32.0988
56 1UBY DMA 0.0000323 0.44855 34.4482
57 3WJO IPE 0.00000009482 0.69823 39.1304
58 2Z7I 742 0.0000002118 0.63407 39.7993
59 2J1P GRG 0.0000474 0.4895 49.4881
Pocket No.: 3; Query (leader) PDB : 1RQJ; Ligand: RIS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1rqj.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1RQJ; Ligand: RIS; Similar sites found: 7
This union binding pocket(no: 4) in the query (biounit: 1rqj.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TUZ 36J 0.01778 0.40098 1.96078
2 5ERM 210 0.01247 0.42117 2.67559
3 3UPY FOM 0.008231 0.4354 3.01003
4 5CX6 CDP 0.02975 0.40374 5.35117
5 1KNY KAN 0.02956 0.40073 8.3004
6 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.005527 0.42109 9.82143
7 4RHP PEF 0.0009556 0.40754 13.617
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