Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:501;
A:502;
A:503;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
UPG A:400;
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 1JG6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 1J39 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 1NZD - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 1QKJ - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 2BGU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 1C3J - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 1NZF - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
8 1JG7 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
9 1BGU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
10 1NVK - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
11 1JIX - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
12 1JIV - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
13 1JIU - UDP C9 H14 N2 O12 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 1JG6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 1J39 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 1NZD - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 1QKJ - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 2BGU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 1C3J - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 1NZF - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
8 1JG7 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
9 1BGU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
10 1NVK - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
11 1JIX - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
12 1JIV - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
13 1JIU - UDP C9 H14 N2 O12 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 1JG6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 1J39 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 1NZD - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 1QKJ - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 2BGU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 1C3J - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 1NZF - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
8 1JG7 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
9 1BGU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
10 1NVK - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
11 1JIX - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
12 1JIV - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
13 1JIU - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UPG; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 GDU 1 1
2 UFM 1 1
3 UPG 1 1
4 GUD 1 1
5 USQ 0.8 0.846154
6 UFG 0.797619 0.943662
7 U2F 0.797619 0.943662
8 UPF 0.797619 0.943662
9 UD1 0.73913 0.985294
10 UD2 0.73913 0.985294
11 UGB 0.738636 0.985075
12 UGA 0.738636 0.985075
13 UDP 0.717949 0.941176
14 UDX 0.715909 0.970588
15 UAD 0.715909 0.970588
16 UDP GAL 0.715909 0.970588
17 UTP 0.7125 0.941176
18 IUG 0.693878 0.835443
19 G3N 0.692308 0.942857
20 C5G 0.688889 0.943662
21 URM 0.681818 0.956522
22 660 0.681818 0.956522
23 UPU 0.670588 0.970149
24 EPZ 0.650485 0.971014
25 3UC 0.648936 0.943662
26 UNP 0.647059 0.914286
27 EEB 0.644231 0.957143
28 EPU 0.644231 0.957143
29 U5P 0.641026 0.926471
30 HP7 0.636364 0.970588
31 UD7 0.636364 0.956522
32 2GW 0.632653 0.957143
33 MJZ 0.63 0.942857
34 UD4 0.623762 0.942857
35 UDH 0.615385 0.866667
36 UPP 0.615385 0.942029
37 UDZ 0.615385 0.88
38 UMA 0.598214 0.971014
39 44P 0.597561 0.901408
40 UDM 0.59596 0.942857
41 12V 0.592233 0.929577
42 HWU 0.592233 0.929577
43 1GW 0.590476 0.917808
44 2KH 0.586207 0.914286
45 Y6W 0.585106 0.916667
46 UDP UDP 0.576471 0.911765
47 U22 0.567797 0.8375
48 U21 0.567797 0.858974
49 U20 0.567797 0.858974
50 URI 0.552632 0.865672
51 U 0.552632 0.865672
52 CJB 0.551282 0.850746
53 UP5 0.527273 0.855263
54 UAG 0.523438 0.917808
55 2QR 0.520325 0.848101
56 DAU 0.519608 0.891892
57 U3P 0.511905 0.911765
58 UA3 0.511905 0.911765
59 CSQ 0.504762 0.878378
60 CSV 0.504762 0.878378
61 4TC 0.504425 0.833333
62 U U 0.5 0.927536
63 4RA 0.492308 0.857143
64 UD0 0.484848 0.846154
65 PUP 0.480392 0.887324
66 UML 0.478571 0.858974
67 U2P 0.476744 0.926471
68 CXY 0.471154 0.916667
69 GDD 0.463636 0.8
70 GKE 0.463636 0.8
71 GDC 0.463636 0.8
72 A U 0.461538 0.831169
73 CTP 0.447917 0.888889
74 CDP 0.446809 0.888889
75 CH 0.444444 0.861111
76 ADQ 0.443396 0.828947
77 DKX 0.44186 0.774648
78 U2S 0.43956 0.77027
79 UMF 0.438202 0.833333
80 U4S 0.433333 0.733333
81 DUT 0.43299 0.861111
82 U3S 0.423913 0.756757
83 5GW 0.421569 0.915493
84 DUD 0.421053 0.861111
85 5FU 0.417582 0.863014
86 C2G 0.417476 0.902778
87 UPA 0.416667 0.868421
88 7XL 0.415842 0.890411
89 U1S 0.415842 0.776316
90 U U U U 0.413462 0.913043
91 2TU 0.411765 0.777778
92 UTP U U U 0.409524 0.897059
93 139 0.406504 0.835443
94 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: 38
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) Sequence Similarity
1 2ZWS PLM 0.006159 0.41839 1.1396
2 3RET PYR 0.02089 0.40116 1.9802
3 3RET SAL 0.02089 0.40116 1.9802
4 2XA2 UPG 0.01085 0.40143 2.2792
5 3Q3H UDP 0.02592 0.41161 2.5641
6 3AIA SAM 0.01125 0.4105 2.8436
7 2IV3 UDP 0.0002273 0.41883 2.92398
8 5LKC FUC GLA A2G 0.02222 0.42477 3.24675
9 4EE7 PIS 0.007361 0.43957 3.28947
10 2H1H AFH 0.008851 0.40227 3.29341
11 3UPY FOM 0.02753 0.40736 3.37079
12 3OKP GDD 0.000392 0.48383 3.4188
13 3B6R CRN 0.01479 0.43504 3.4188
14 4I9B 1KA 0.03147 0.41974 3.4188
15 1GPM AMP 0.02795 0.40885 3.4188
16 3AJ6 NGA 0.03832 0.40287 3.4965
17 3BBH SFG 0.01196 0.40586 3.90244
18 3OTI TYD 0.004199 0.41624 3.9886
19 1XV5 UDP 0.01691 0.40217 3.9886
20 1TVP CBI 0.03113 0.40068 4.09556
21 3CV3 UDP 0.00003206 0.52355 4.2735
22 2IW1 U2F 0.001231 0.42241 4.2735
23 4KBA 1QM 0.01443 0.42066 4.53172
24 4X7R UDP 0.001058 0.4499 4.5584
25 4X7R 3YW 0.0004769 0.44196 4.5584
26 1SZO CAX 0.03962 0.40321 4.66926
27 3RHZ UDP 0.0001169 0.49274 6.19469
28 4PQG UDP 0.0003082 0.46938 6.26781
29 4XSU GLC 0.0002082 0.44292 6.4433
30 4XSU UDP 0.0002969 0.43682 6.4433
31 1RZU ADP 0.001773 0.4622 6.55271
32 4HNN LYS 0.03345 0.40476 6.93642
33 4UYG 73B 0.04599 0.40072 8.28025
34 4N39 UDP 0.01513 0.40444 9.11681
35 3UZO PLP 0.01882 0.40691 10.8262
36 2WTX UDP 0.004332 0.40727 12.8205
37 2WTX VDO 0.004624 0.40727 12.8205
38 5KK4 44E 0.03736 0.40533 14.5833
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