Receptor
PDB id Resolution Class Description Source Keywords
1NZD 2 Å EC: 2.4.1.27 T4 PHAGE BGT-D100A MUTANT IN COMPLEX WITH UDP-GLUCOSE: FORM ENTEROBACTERIA PHAGE T4 GT-B GLYCOSYLTRANSFERASE UDP-GLUCOSE TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF THE T4 PHAGE BETA-GLUCOSYLTRA AND THE D100A MUTANT IN COMPLEX WITH UDP-GLUCOSE: G BINDING AND IDENTIFICATION OF THE CATALYTIC BASE FO DIRECT DISPLACEMENT MECHANISM J.MOL.BIOL. V. 330 1077 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:352;
A:353;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:355;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
UPG A:354;
Valid;
none;
submit data
566.302 C15 H24 N2 O17 P2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1J39 1.87 Å EC: 2.4.1.27 CRYSTAL STRUCTURE OF T4 PHAGE BGT IN COMPLEX WITH ITS UDP-GL SUBSTRATE ENTEROBACTERIA PHAGE T4 GLYCOSYLTRANSFERASE GT-B UDP-GLUCOSE TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF THE T4 PHAGE BETA-GLUCOSYLTRA AND THE D100A MUTANT IN COMPLEX WITH UDP-GLUCOSE: G BINDING AND IDENTIFICATION OF THE CATALYTIC BASE FO DIRECT DISPLACEMENT MECHANISM. J.MOL.BIOL. V. 330 1077 2003
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JG7 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 1JG6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 1J39 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 1BGU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 1NVK - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 1JIX - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 1NZD - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
8 1QKJ - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
9 1JIV - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
10 2BGU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
11 1C3J - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
12 1JIU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
13 1NZF - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JG7 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 1JG6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 1J39 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 1BGU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 1NVK - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 1JIX - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 1NZD - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
8 1QKJ - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
9 1JIV - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
10 2BGU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
11 1C3J - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
12 1JIU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
13 1NZF - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JG7 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 1JG6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 1J39 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 1BGU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 1NVK - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 1JIX - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 1NZD - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
8 1QKJ - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
9 1JIV - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
10 2BGU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
11 1C3J - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
12 1JIU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
13 1NZF - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UPG; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 GDU 1 1
2 UPG 1 1
3 GUD 1 1
4 UFM 1 1
5 USQ 0.8 0.846154
6 UPF 0.797619 0.943662
7 U2F 0.797619 0.943662
8 UFG 0.797619 0.943662
9 UD1 0.73913 0.985294
10 UD2 0.73913 0.985294
11 UGA 0.738636 0.985075
12 UGB 0.738636 0.985075
13 UDP 0.717949 0.941176
14 UAD 0.715909 0.970588
15 UDP GAL 0.715909 0.970588
16 UDX 0.715909 0.970588
17 UTP 0.7125 0.941176
18 IUG 0.693878 0.835443
19 C5G 0.688889 0.943662
20 UPU 0.670588 0.970149
21 EPZ 0.650485 0.971014
22 UNP 0.647059 0.914286
23 EPU 0.644231 0.957143
24 EEB 0.644231 0.957143
25 U 0.641026 0.926471
26 U5P 0.641026 0.926471
27 HP7 0.636364 0.970588
28 UD7 0.636364 0.956522
29 2GW 0.632653 0.957143
30 MJZ 0.63 0.942857
31 UD4 0.623762 0.942857
32 UDZ 0.615385 0.88
33 UPP 0.615385 0.942029
34 UDH 0.615385 0.866667
35 UMA 0.598214 0.971014
36 44P 0.597561 0.901408
37 UDM 0.59596 0.942857
38 12V 0.592233 0.929577
39 HWU 0.592233 0.929577
40 1GW 0.590476 0.917808
41 2KH 0.586207 0.914286
42 UDP UDP 0.576471 0.911765
43 U20 0.567797 0.858974
44 U21 0.567797 0.858974
45 U22 0.567797 0.8375
46 URI 0.552632 0.865672
47 CJB 0.551282 0.850746
48 UP5 0.527273 0.855263
49 UAG 0.523438 0.917808
50 2QR 0.520325 0.848101
51 DAU 0.519608 0.891892
52 U3P 0.511905 0.911765
53 UA3 0.511905 0.911765
54 CSQ 0.504762 0.878378
55 CSV 0.504762 0.878378
56 4TC 0.504425 0.833333
57 U U 0.5 0.927536
58 UD0 0.484848 0.846154
59 PUP 0.480392 0.887324
60 UML 0.478571 0.858974
61 U2P 0.476744 0.926471
62 CXY 0.471154 0.916667
63 GKE 0.463636 0.8
64 GDD 0.463636 0.8
65 GDC 0.463636 0.8
66 A U 0.461538 0.831169
67 CTP 0.447917 0.888889
68 CDP 0.446809 0.888889
69 ADQ 0.443396 0.828947
70 DKX 0.44186 0.774648
71 U2S 0.43956 0.77027
72 UMF 0.438202 0.833333
73 U4S 0.433333 0.733333
74 DUT 0.43299 0.861111
75 U3S 0.423913 0.756757
76 5GW 0.421569 0.915493
77 DUD 0.421053 0.861111
78 5FU 0.417582 0.863014
79 C2G 0.417476 0.902778
80 UPA 0.416667 0.868421
81 U1S 0.415842 0.776316
82 2TU 0.411765 0.777778
83 UTP U U U 0.409524 0.897059
84 139 0.406504 0.835443
85 APU 0.401639 0.831169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1J39; Ligand: UPG; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 1j39.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3CV3 UDP 3.206e-05 0.52355
2 3RHZ UDP 0.0001169 0.49274
3 3OKP GDD 0.000392 0.48383
4 4PQG UDP 0.0003082 0.46938
5 4PQG UDP 0.0003194 0.4687
6 1RZU ADP 0.001773 0.4622
7 1RZU ADP 0.003114 0.44525
8 4EE7 PIS 0.007361 0.43957
9 3B6R CRN 0.01479 0.43504
10 3Q3H UDP 0.006946 0.43248
11 2IW1 U2F 0.001231 0.42241
12 4I9B 1KA 0.03147 0.41974
13 2IV3 UDP 0.0002273 0.41883
14 2ZWS PLM 0.006159 0.41839
15 2ZWS PLM 0.006159 0.41839
16 3OTI TYD 0.004199 0.41624
17 3OTI TYD 0.004199 0.41624
18 2IV3 UDP 0.0003021 0.41521
19 3Q3H UDP 0.02592 0.41161
20 3AIA SAM 0.01125 0.4105
21 1GPM AMP 0.02795 0.40885
22 3UPY FOM 0.02753 0.40736
23 2WTX VDO 0.004624 0.40727
24 2WTX UDP 0.004332 0.40727
25 4KBC 1QJ 0.01856 0.4072
26 3UZO PLP 0.01882 0.40691
27 3BBH SFG 0.01196 0.40586
28 1Y8E SVR 0.03551 0.40544
29 4HNN LYS 0.03345 0.40476
30 3HT5 PMP 0.01762 0.40473
31 4N39 UDP 0.01513 0.40444
32 4CLJ 5P8 0.016 0.40331
33 1SZO CAX 0.03962 0.40321
34 1SZO CAX 0.03969 0.40304
35 1SZO CAX 0.03969 0.40304
36 3AJ6 NGA 0.03832 0.40287
37 3AJ6 NGA 0.03832 0.40287
38 4HNN LYS 0.04046 0.40242
39 2H1H AFH 0.008851 0.40227
40 1XV5 UDP 0.01691 0.40217
41 4KBC 1QJ 0.02368 0.40198
42 4KBC 1QJ 0.02368 0.40198
43 4KBA 1QM 0.0241 0.4016
44 2XA2 UPG 0.01085 0.40143
45 3RET PYR 0.02089 0.40116
46 3RET SAL 0.02089 0.40116
47 4UYG 73B 0.04599 0.40072
48 1TVP CBI 0.03113 0.40068
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