Receptor
PDB id Resolution Class Description Source Keywords
4UMJ 1.85 Å EC: 2.5.1.10 NATIVE STRUCTURE OF FARNESYL PYROPHOSPHATE SYNTHASE FROM PSEUDOMONAS AERUGINOSA PA01, WITH BOUND IBANDRONIC ACID M OLECULES. PSEUDOMONAS AERUGINOSA TRANSFERASE FPPS BONVIVA BISPHOSPHONATE
Ref.: STRUCTURAL CHARACTERIZATION OF SUBSTRATE AND INHIBI BINDING TO FARNESYL PYROPHOSPHATE SYNTHASE FROM PSE AERUGINOSA. ACTA CRYSTALLOGR.,SECT.D V. 71 721 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1300;
A:1302;
B:1296;
B:1292;
A:1294;
A:1301;
A:1296;
A:1295;
B:1293;
Invalid;
Invalid;
Invalid;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
BFQ B:1294;
B:1295;
A:1297;
A:1298;
A:1299;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
ic50 = 2.7 uM
319.229 C9 H23 N O7 P2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UMJ 1.85 Å EC: 2.5.1.10 NATIVE STRUCTURE OF FARNESYL PYROPHOSPHATE SYNTHASE FROM PSEUDOMONAS AERUGINOSA PA01, WITH BOUND IBANDRONIC ACID M OLECULES. PSEUDOMONAS AERUGINOSA TRANSFERASE FPPS BONVIVA BISPHOSPHONATE
Ref.: STRUCTURAL CHARACTERIZATION OF SUBSTRATE AND INHIBI BINDING TO FARNESYL PYROPHOSPHATE SYNTHASE FROM PSE AERUGINOSA. ACTA CRYSTALLOGR.,SECT.D V. 71 721 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4UMJ ic50 = 2.7 uM BFQ C9 H23 N O7 P2 CCCCC[N@](....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4UMJ ic50 = 2.7 uM BFQ C9 H23 N O7 P2 CCCCC[N@](....
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: BFQ; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 BFQ 1 1
2 GG3 0.538462 0.90566
3 028 0.463415 0.74
4 H23 0.452381 0.72549
5 252 0.452381 0.72549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UMJ; Ligand: BFQ; 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: 4umj.bio1) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4UMJ; Ligand: BFQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4umj.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4UMJ; Ligand: BFQ; Similar sites found: 52
This union binding pocket(no: 3) in the query (biounit: 4umj.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FP2 TSA 0.02757 0.40321 None
2 1SO2 666 0.01702 0.40594 1.68919
3 4OKZ 3E9 0.002981 0.45915 2.02703
4 4WAS COO 0.03278 0.41329 2.02703
5 5L2J 6UL 0.01696 0.45146 2.7027
6 2WR1 NAG 0.003505 0.43941 2.7027
7 5L2J 70E 0.02916 0.43141 2.7027
8 3L9R L9Q 0.0262 0.42212 2.7027
9 3L9R L9R 0.03765 0.41307 2.7027
10 4ZBR DIF 0.03461 0.41156 2.7027
11 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.01442 0.40386 2.7027
12 1MDC PLM 0.005533 0.43418 3.0303
13 5FPN KYD 0.0008227 0.41432 3.04054
14 5CX8 TG6 0.007951 0.40439 3.04054
15 2ALG HP6 0.004603 0.44432 3.26087
16 2ALG DAO 0.004603 0.44432 3.26087
17 1UVC STE 0.01023 0.42084 3.2967
18 3OV6 MK0 0.00365 0.45964 3.37838
19 1RV1 IMZ 0.02809 0.40032 3.52941
20 3KP6 SAL 0.003929 0.42316 3.97351
21 4UCC ZKW 0.005411 0.41005 4.29185
22 3MBG FAD 0.02665 0.40716 4.31655
23 5XDT ZI7 0.003612 0.45261 4.39189
24 1ATL 0QI 0.013 0.42164 4.45545
25 4RC8 STE 0.01389 0.4234 4.5045
26 3KDU NKS 0.04404 0.40923 4.69314
27 3TGE TGE 0.04929 0.41626 4.72973
28 3G4G D71 0.01393 0.41396 4.72973
29 4U0S ADP 0.01861 0.40281 4.72973
30 3SVJ 4LI 0.02512 0.40063 4.92611
31 2ZCQ B65 0.005334 0.45843 5.11945
32 2A1L PCW 0.01145 0.44107 5.55556
33 3OJI PYV 0.01292 0.41455 5.74324
34 5TVI O8N 0.005673 0.41374 5.74324
35 5N7O 69Y 0.01803 0.41206 5.88235
36 1FCH TYR GLN SER LYS LEU 0.00582 0.43759 6.08108
37 4IA6 EIC 0.003911 0.42934 6.41892
38 3WCA FPS 0.03717 0.40375 6.41892
39 1BWO LPC 0.01099 0.41703 6.66667
40 1CZA ADP 0.00134 0.4196 7.43243
41 3SCM LGN 0.00358 0.48576 8.08081
42 3G08 FEE 0.01765 0.43821 8.08081
43 2AMV BIN 0.03939 0.40983 8.10811
44 2IXE ATP 0.02175 0.40628 8.11808
45 3FS1 MYR 0.01161 0.42388 8.78378
46 1KUK PCA LYS TRP 0.01328 0.40547 9.35961
47 2DYR PGV 0.04754 0.41408 19.1489
48 2O1O RIS 0.0000009874 0.53438 24.6622
49 1UBY DMA 0.00009583 0.56318 34.1216
50 3LDW ZOL 0.0000001414 0.40011 35.473
51 2Z7I 742 0.0000001021 0.75968 38.5135
52 3WJO IPE 0.0008822 0.42935 38.5135
Pocket No.: 4; Query (leader) PDB : 4UMJ; Ligand: BFQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4umj.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4UMJ; Ligand: BFQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4umj.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback