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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 318 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 280 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 187 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 with APoc: 77
This union binding pocket(no: 1) in the query (biounit: 3upy.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2PLK P3D 1.19332
2 2C9O ADP 1.57303
3 3TTY GLA 1.57303
4 6C1R EFD 1.65877
5 3DG6 MUC 1.90736
6 3H55 GLA 2
7 1QO8 FAD 2.02247
8 5AEI LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 2.0979
9 1NZY BCA 2.23048
10 5NWI TYR PHE SER SEP ASN 2.29008
11 5KTN 13P 2.30263
12 4IRX INS 2.36486
13 1UAS GLA 2.48619
14 3FS1 MYR 2.6087
15 3O3O 2RH 2.85714
16 3UCL NAP 2.92135
17 3UCL CYH 2.92135
18 3UCL FAD 2.92135
19 1RQJ RIS 3.01003
20 3LDW ZOL 3.0303
21 5ICK FEZ 3.05677
22 3RUU 37G 3.05677
23 2J3M ATP 3.14607
24 2J3M PRI 3.14607
25 4EN4 ATP 3.20513
26 4EN4 GT1 3.20513
27 4EN4 GT0 3.20513
28 1KTC NGA 3.20988
29 2ZW5 COA 3.32226
30 1I2L DCS 3.34572
31 1J39 UPG 3.37079
32 4AMW 5DI 3.59551
33 12AS AMP 3.82022
34 3S5Y DGJ 4.0201
35 2RH1 CAU 4.04494
36 4NMC FAD 4.04494
37 4NMC 2OP 4.04494
38 3V4S ATP 4.04494
39 2XN2 GLA 4.04494
40 5CX6 CDP 4.26966
41 5TBM 79A 4.2735
42 3TAY MN0 4.29448
43 3A23 GAL 4.49438
44 1VQ2 DDN 4.66321
45 4UCF GLA 4.7191
46 2BOY BHO 4.72441
47 2P1C GG3 4.87179
48 1ZM1 BGC BGC BGC 4.97925
49 5FYR INS 5.03356
50 2J1P GRG 5.11945
51 3R5T VBN 5.16854
52 3LOO B4P 5.20548
53 5IXK 6EW 5.26316
54 4OHU 2TK 5.53633
55 4OHU NAD 5.53633
56 1Q19 SSC 5.61798
57 4TM3 FAD 6.09481
58 2YFO GLA 6.96629
59 2YFO GAL 6.96629
60 2YI0 YI0 7.86026
61 1Q0H NDP 7.88177
62 1Q0H FOM 7.88177
63 4JYD SAH 8.04598
64 1S9A BEZ 8.17121
65 2ZFZ ARG 10.1266
66 3RET PYR 11.8812
67 3RET SAL 11.8812
68 4OOE NDP 12.3762
69 4OOE FOM 12.3762
70 3AJH BL3 14.5161
71 4KP7 1UQ 14.9883
72 4KP7 NAP 14.9883
73 3WQQ NDP 15.0562
74 3WQQ IB3 15.0562
75 4X6F 3XU 18.0952
76 5WL1 D3D 19.1919
77 5WL1 CUY 19.1919
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