Receptor
PDB id Resolution Class Description Source Keywords
3OH3 2.03 Å EC: 2.7.7.64 PROTEIN STRUCTURE OF USP FROM L. MAJOR BOUND TO URIDINE-5'-D -ARABINOSE LEISHMANIA MAJOR LEFT HANDED BETA HELIX ROSSMANN FOLD UDP SUGAR PYROPHOSPHOTRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE BROAD SUBSTRATE RANGE OF T UDP-SUGAR PYROPHOSPHORYLASE FROM LEISHMANIA MAJOR. J.MOL.BIOL. V. 405 461 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:643;
A:644;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
UAD A:642;
Valid;
none;
submit data
536.276 C14 H22 N2 O16 P2 C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OH3 2.03 Å EC: 2.7.7.64 PROTEIN STRUCTURE OF USP FROM L. MAJOR BOUND TO URIDINE-5'-D -ARABINOSE LEISHMANIA MAJOR LEFT HANDED BETA HELIX ROSSMANN FOLD UDP SUGAR PYROPHOSPHOTRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE BROAD SUBSTRATE RANGE OF T UDP-SUGAR PYROPHOSPHORYLASE FROM LEISHMANIA MAJOR. J.MOL.BIOL. V. 405 461 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3OH2 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
2 3OH4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 3OH1 - UGB C15 H22 N2 O18 P2 C1=CN(C(=O....
4 3OH0 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
5 3OH3 - UAD C14 H22 N2 O16 P2 C1[C@@H]([....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3OH2 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
2 3OH4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 3OH1 - UGB C15 H22 N2 O18 P2 C1=CN(C(=O....
4 3OH0 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
5 3OH3 - UAD C14 H22 N2 O16 P2 C1[C@@H]([....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3OH2 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
2 3OH4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 3OH1 - UGB C15 H22 N2 O18 P2 C1=CN(C(=O....
4 3OH0 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
5 3OH3 - UAD C14 H22 N2 O16 P2 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UAD; Similar ligands found: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 UDX 1 1
2 UAD 1 1
3 G3N 0.804598 0.971014
4 UPG 0.715909 0.970588
5 UFM 0.715909 0.970588
6 GDU 0.715909 0.970588
7 GUD 0.715909 0.970588
8 USQ 0.695652 0.87013
9 UFG 0.692308 0.916667
10 UGB 0.677419 0.985075
11 UGA 0.677419 0.985075
12 CXY 0.677419 0.943662
13 U2F 0.673913 0.916667
14 UPF 0.673913 0.916667
15 UDP 0.670732 0.941176
16 UTP 0.666667 0.941176
17 UD2 0.63 0.956522
18 UD1 0.63 0.956522
19 UNP 0.625 0.914286
20 HP7 0.617647 0.970588
21 UD7 0.617647 0.956522
22 MJZ 0.61165 0.942857
23 UPU 0.611111 0.941176
24 UD4 0.605769 0.942857
25 EPZ 0.601852 0.942857
26 U5P 0.597561 0.926471
27 3UC 0.59596 0.916667
28 UDH 0.595745 0.866667
29 UPP 0.595745 0.942029
30 IUG 0.59434 0.835443
31 660 0.589474 0.956522
32 URM 0.589474 0.956522
33 2QR 0.583333 0.848101
34 UDZ 0.583333 0.88
35 EEB 0.581818 0.929577
36 44P 0.576471 0.928571
37 UDP UDP 0.574713 0.911765
38 EPU 0.567568 0.929577
39 HWU 0.560748 0.902778
40 12V 0.560748 0.902778
41 UMA 0.555556 0.942857
42 2KH 0.549451 0.914286
43 UDP GAL 0.54 0.942029
44 TDX 0.539216 0.90411
45 UDM 0.533333 0.942857
46 U20 0.504 0.858974
47 U21 0.504 0.858974
48 U22 0.504 0.8375
49 PUP 0.495146 0.887324
50 C5G 0.490385 0.916667
51 Y6W 0.490196 0.916667
52 UAG 0.488722 0.917808
53 UP5 0.486957 0.855263
54 U U 0.485437 0.927536
55 U 0.47561 0.838235
56 URI 0.47561 0.838235
57 4RA 0.470149 0.857143
58 4TC 0.466102 0.857143
59 UD0 0.463235 0.846154
60 UML 0.458333 0.858974
61 2GW 0.455357 0.929577
62 CSQ 0.45045 0.853333
63 CSV 0.45045 0.853333
64 DUT 0.44898 0.887324
65 U3P 0.444444 0.884058
66 UA3 0.444444 0.884058
67 CJB 0.44186 0.823529
68 DUD 0.4375 0.887324
69 CH 0.430108 0.861111
70 1GW 0.428571 0.891892
71 CTP 0.42 0.888889
72 U4S 0.419355 0.733333
73 CDP 0.418367 0.888889
74 A U 0.414634 0.807692
75 U2P 0.413043 0.898551
76 UTP U U U 0.411215 0.897059
77 U3S 0.410526 0.756757
78 U2S 0.410526 0.77027
79 UC5 0.408163 0.875
80 U1S 0.403846 0.776316
81 U U U U 0.401869 0.913043
82 DU 0.4 0.873239
83 UMP 0.4 0.873239
84 0FX 0.4 0.893333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OH3; Ligand: UAD; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 3oh3.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CKZ ZMR 0.009696 0.40393 1.81818
2 4QN7 G39 0.008705 0.41662 2.05128
3 1FWY UD1 0.00001559 0.52228 2.1148
4 4KQL 1SG 0.00003436 0.50473 2.19298
5 1YP4 ADQ 0.000002629 0.52783 2.21729
6 2BO4 FLC 0.0031 0.40336 2.51889
7 3TI8 LNV 0.006701 0.41454 2.53165
8 5HS2 CTP 0.007575 0.41571 2.58621
9 4G87 UD1 0.000000663 0.52033 2.65211
10 2ITM XUL 0.01914 0.41612 2.89256
11 2CHT TSA 0.03327 0.40323 3.14961
12 4QN6 LNV 0.009127 0.41194 3.32481
13 2PA4 UPG 0.000007332 0.51815 3.40557
14 3JUK UPG 0.000002974 0.51829 3.55872
15 4CPZ ZMR 0.008331 0.41024 4.07725
16 5IFK HPA 0.0348 0.40174 4.16667
17 3ZF8 GDP 0.0254 0.40147 4.2623
18 1HV9 UD1 0.000009936 0.53078 4.38596
19 1FRW GTP 0.0004645 0.47191 4.63918
20 3LKF PC 0.03263 0.40815 5.01672
21 4MWV BCZ 0.007217 0.41668 5.15464
22 2MSB NAG BMA MAN MAN MAN MAN MAN 0.02838 0.40424 5.21739
23 2QES ADE 0.03897 0.4015 5.36398
24 1WVC CTP 0.0003653 0.44679 5.40541
25 1JYL CDC 0.00006604 0.49015 5.51181
26 1VMK GUN 0.01593 0.41757 5.77617
27 3HCH RSM 0.02549 0.41452 6.16438
28 4B7J G39 0.009247 0.41928 6.18337
29 1I52 CTP 0.001411 0.4019 7.20339
30 2YIP YIO 0.01425 0.41118 7.97101
31 4K91 SIN 0.003675 0.41157 8.95954
32 4Y7U 2KH 0.0003406 0.4338 9.09091
33 1H5T DAU 0.00000382 0.50736 9.21502
34 1H5R G1P 0.01107 0.41548 9.21502
35 1IIM TTP 0.000007535 0.44857 9.24658
36 5MX4 HPA 0.01852 0.41772 11.1588
37 4OWK NGA 0.01022 0.42743 12.3188
38 5G3R NAG 0.02367 0.41106 13.0682
39 2YQS UD1 0.000000001897 0.64042 18.5185
40 2ICY UPG 0.0000000411 0.61239 20.4691
41 1JV1 UD1 0.00000000008695 0.65638 24.1584
42 2OEG UPG 0.000000218 0.55919 26.1386
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