Receptor
PDB id Resolution Class Description Source Keywords
3UPY 1.8 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE BRUCELLA ABORTUS ENZYME CATALYZING COMMITTED STEP OF THE METHYLERYTHRITOL 4-PHOSPHATE PATHWAY. BRUCELLA MELITENSIS BIOVAR ABORTUS 230ORGANISM_TAXID: 359391 ROSSMANN FOLD OXIDOREDUCTASE NADPH BINDING
Ref.: CRYSTAL STRUCTURE OF BRUCELLA ABORTUS DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERASE-LIKE (DR INVOLVED IN ISOPRENOID BIOSYNTHESIS. J.BIOL.CHEM. V. 287 15803 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FOM A:447;
Valid;
none;
ic50 = 2.39 uM
183.1 C4 H10 N O5 P C(CN(...
MG A:446;
B:446;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UPY 1.8 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE BRUCELLA ABORTUS ENZYME CATALYZING COMMITTED STEP OF THE METHYLERYTHRITOL 4-PHOSPHATE PATHWAY. BRUCELLA MELITENSIS BIOVAR ABORTUS 230ORGANISM_TAXID: 359391 ROSSMANN FOLD OXIDOREDUCTASE NADPH BINDING
Ref.: CRYSTAL STRUCTURE OF BRUCELLA ABORTUS DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERASE-LIKE (DR INVOLVED IN ISOPRENOID BIOSYNTHESIS. J.BIOL.CHEM. V. 287 15803 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3UPY ic50 = 2.39 uM FOM C4 H10 N O5 P C(CN(C=O)O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3UPY ic50 = 2.39 uM FOM C4 H10 N O5 P C(CN(C=O)O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 3UPY ic50 = 2.39 uM FOM C4 H10 N O5 P C(CN(C=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FOM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 FOM 1 1
2 129 0.566667 0.904762
3 F98 0.432432 0.888889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UPY; Ligand: FOM; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 3upy.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PLK P3D 0.02492 0.4059 1.19332
2 2C9O ADP 0.02872 0.40913 1.57303
3 3DG6 MUC 0.01024 0.41168 1.90736
4 3H55 GLA 0.009461 0.40829 2
5 1QO8 FAD 0.02254 0.42272 2.02247
6 1NZY BCA 0.03062 0.40545 2.23048
7 4IRX INS 0.006312 0.40335 2.36486
8 1UAS GLA 0.001731 0.44708 2.48619
9 3FS1 MYR 0.01476 0.40081 2.6087
10 3O3O 2RH 0.005881 0.43914 2.85714
11 3UCL NAP 0.043 0.42992 2.92135
12 3UCL CYH 0.04055 0.42992 2.92135
13 3UCL FAD 0.04055 0.42992 2.92135
14 1RQJ RIS 0.008231 0.4354 3.01003
15 3LDW ZOL 0.01759 0.41557 3.0303
16 3RUU 37G 0.02153 0.41365 3.05677
17 2J3M ATP 0.02544 0.4099 3.14607
18 2J3M PRI 0.02769 0.4091 3.14607
19 1KTC NGA 0.008143 0.40921 3.20988
20 2ZW5 COA 0.01851 0.4119 3.32226
21 3I51 45C 0.02184 0.403 3.33333
22 1I2L DCS 0.02239 0.40963 3.34572
23 1J39 UPG 0.02753 0.40736 3.37079
24 3S5Y DGJ 0.009084 0.41167 4.0201
25 2RH1 CAU 0.01706 0.40906 4.04494
26 4NMC FAD 0.03495 0.40525 4.04494
27 4NMC 2OP 0.03371 0.40525 4.04494
28 3V4S ATP 0.03022 0.4042 4.04494
29 5CX6 CDP 0.01129 0.40572 4.26966
30 3A23 GAL 0.002252 0.43475 4.49438
31 1VQ2 DDN 0.02112 0.40723 4.66321
32 2BOY BHO 0.009179 0.41288 4.72441
33 1ZM1 BGC BGC BGC 0.02117 0.40963 4.97925
34 5FYR INS 0.009476 0.40346 5.03356
35 2J1P GRG 0.01717 0.40497 5.11945
36 3R5T VBN 0.01324 0.41707 5.16854
37 3LOO B4P 0.03168 0.41122 5.20548
38 1Q19 SSC 0.004244 0.41991 5.61798
39 5BYZ 4WE 0.01934 0.41249 6.03448
40 4TM3 FAD 0.01239 0.46025 6.09481
41 1Q0H FOM 0.02323 0.43051 7.88177
42 1Q0H NDP 0.02462 0.43051 7.88177
43 1S9A BEZ 0.007833 0.41764 8.17121
44 2ZFZ ARG 0.04842 0.40676 10.1266
45 3RET PYR 0.01159 0.4109 11.8812
46 4OOE FOM 0.001593 0.46501 12.3762
47 3AJH BL3 0.006526 0.4256 14.5161
48 4KP7 1UQ 0.003924 0.48369 14.9883
49 4KP7 NAP 0.005298 0.47774 14.9883
50 3WQQ NDP 0.004747 0.47719 15.0562
51 3WQQ IB3 0.004747 0.47719 15.0562
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