Receptor
PDB id Resolution Class Description Source Keywords
3OH1 2.18 Å EC: 2.7.7.64 PROTEIN STRUCTURE OF USP FROM L. MAJOR BOUND TO URIDINE-5'- DIPHOSPHATE-GALACTURONIC ACID 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...
UGB A:642;
Valid;
none;
submit data
580.285 C15 H22 N2 O18 P2 C1=CN...
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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: UGB; Similar ligands found: 80
No: Ligand ECFP6 Tc MDL keys Tc
1 UGA 1 1
2 UGB 1 1
3 HP7 0.776596 0.985075
4 UPG 0.738636 0.985075
5 UFM 0.738636 0.985075
6 GDU 0.738636 0.985075
7 GUD 0.738636 0.985075
8 MJZ 0.731959 0.956522
9 USQ 0.698925 0.857143
10 UDX 0.677419 0.985075
11 UAD 0.677419 0.985075
12 UFG 0.677419 0.929577
13 UPF 0.659574 0.929577
14 U2F 0.659574 0.929577
15 G3N 0.65625 0.956522
16 UDP 0.654762 0.955224
17 UTP 0.651163 0.955224
18 UD2 0.65 0.970588
19 UD1 0.65 0.970588
20 UD4 0.640777 0.956522
21 UD7 0.637255 0.970588
22 UNP 0.629214 0.927536
23 EPZ 0.62037 0.956522
24 EEB 0.614679 0.942857
25 IUG 0.613208 0.846154
26 660 0.610526 0.942029
27 URM 0.610526 0.942029
28 UDZ 0.601852 0.891892
29 3UC 0.6 0.929577
30 EPU 0.6 0.942857
31 UPP 0.583333 0.955882
32 U5P 0.583333 0.940298
33 UDH 0.583333 0.853333
34 UPU 0.580645 0.955224
35 12V 0.579439 0.915493
36 HWU 0.579439 0.915493
37 UDM 0.567308 0.928571
38 44P 0.563218 0.914286
39 UMA 0.559322 0.956522
40 UD0 0.546154 0.857143
41 UDP GAL 0.544554 0.955882
42 UDP UDP 0.544444 0.925373
43 2KH 0.537634 0.927536
44 U22 0.532258 0.825
45 U20 0.52 0.846154
46 U21 0.52 0.846154
47 Y6W 0.509804 0.902778
48 C5G 0.509615 0.929577
49 2QR 0.5 0.835443
50 4RA 0.496241 0.868421
51 UAG 0.492537 0.90411
52 GDX 0.486957 0.797468
53 UP5 0.478632 0.866667
54 UUA 0.47619 0.787879
55 U U 0.47619 0.941176
56 2GW 0.473214 0.942857
57 U 0.464286 0.850746
58 URI 0.464286 0.850746
59 4TC 0.458333 0.844156
60 1GW 0.457627 0.90411
61 UML 0.452055 0.846154
62 CXY 0.449541 0.929577
63 CJB 0.448276 0.835821
64 CSV 0.442478 0.864865
65 CSQ 0.442478 0.864865
66 CH 0.43617 0.873239
67 U3P 0.434783 0.897059
68 UA3 0.434783 0.897059
69 CTP 0.411765 0.901408
70 U4S 0.410526 0.743243
71 PMP UD1 0.410072 0.831169
72 CDP 0.41 0.901408
73 U1S 0.409524 0.786667
74 TRH 0.40708 0.878378
75 18T 0.40708 0.878378
76 1JB 0.40708 0.878378
77 PUP 0.405405 0.873239
78 U2P 0.404255 0.911765
79 U3S 0.402062 0.767123
80 N3E 0.4 0.77027
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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