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Receptor
PDB id Resolution Class Description Source Keywords
2XA2 2.5 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF TREHALOSE SYNTHASE TRET MUTANT E326A FR P.HORIKOSHII IN COMPLEX WITH UDPG PYROCOCCUS HORIKOSHII BIOSYNTHETIC PROTEIN
Ref.: STRUCTURAL INSIGHTS ON THE NEW MECHANISM OF TREHALO SYNTHESIS BY TREHALOSE SYNTHASE TRET FROM PYROCOCCU HORIKOSHII. J.MOL.BIOL. V. 404 247 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UPG A:1415;
B:1415;
Valid;
Valid;
none;
none;
submit data
566.302 C15 H24 N2 O17 P2 C1=CN...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XA2 2.5 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF TREHALOSE SYNTHASE TRET MUTANT E326A FR P.HORIKOSHII IN COMPLEX WITH UDPG PYROCOCCUS HORIKOSHII BIOSYNTHETIC PROTEIN
Ref.: STRUCTURAL INSIGHTS ON THE NEW MECHANISM OF TREHALO SYNTHESIS BY TREHALOSE SYNTHASE TRET FROM PYROCOCCU HORIKOSHII. J.MOL.BIOL. V. 404 247 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 2XMP - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 2XA2 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 2XMP - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 2XA2 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 2XMP - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 2XA2 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UPG; Similar ligands found: 97
No: Ligand ECFP6 Tc MDL keys Tc
1 GUD 1 1
2 GDU 1 1
3 UPG 1 1
4 UFM 1 1
5 USQ 0.8 0.846154
6 U2F 0.797619 0.943662
7 UPF 0.797619 0.943662
8 UFG 0.797619 0.943662
9 UD2 0.73913 0.985294
10 UD1 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 UTP 0.7125 0.941176
17 IUG 0.693878 0.835443
18 G3N 0.692308 0.942857
19 C5G 0.688889 0.943662
20 660 0.681818 0.956522
21 URM 0.681818 0.956522
22 UPU 0.670588 0.970149
23 EPZ 0.650485 0.971014
24 3UC 0.648936 0.943662
25 UNP 0.647059 0.914286
26 EPU 0.644231 0.957143
27 EEB 0.644231 0.957143
28 U5P 0.641026 0.926471
29 U 0.641026 0.926471
30 UD7 0.636364 0.956522
31 HP7 0.636364 0.970588
32 2GW 0.632653 0.957143
33 MJZ 0.63 0.942857
34 F5G 0.623762 0.956522
35 UD4 0.623762 0.942857
36 F5P 0.623762 0.942857
37 UPP 0.615385 0.942029
38 UDH 0.615385 0.866667
39 UDZ 0.615385 0.88
40 UMA 0.598214 0.971014
41 44P 0.597561 0.901408
42 UDM 0.59596 0.942857
43 HWU 0.592233 0.929577
44 12V 0.592233 0.929577
45 1GW 0.590476 0.917808
46 2KH 0.586207 0.914286
47 Y6W 0.585106 0.916667
48 UDP UDP 0.576471 0.911765
49 U22 0.567797 0.8375
50 U20 0.567797 0.858974
51 U21 0.567797 0.858974
52 URI 0.552632 0.865672
53 CJB 0.551282 0.850746
54 UP5 0.527273 0.855263
55 UAG 0.523438 0.917808
56 2QR 0.520325 0.848101
57 DAU 0.519608 0.891892
58 UA3 0.511905 0.911765
59 U3P 0.511905 0.911765
60 CSV 0.504762 0.878378
61 CSQ 0.504762 0.878378
62 4TC 0.504425 0.833333
63 U U 0.5 0.927536
64 4RA 0.492308 0.857143
65 UD0 0.484848 0.846154
66 PUP 0.480392 0.887324
67 UML 0.478571 0.858974
68 U2P 0.476744 0.926471
69 CXY 0.471154 0.916667
70 GDD 0.463636 0.8
71 GKE 0.463636 0.8
72 GDC 0.463636 0.8
73 A U 0.461538 0.831169
74 HF4 0.447917 0.888889
75 CTP 0.447917 0.888889
76 CDP 0.446809 0.888889
77 ADQ 0.443396 0.828947
78 DKX 0.44186 0.774648
79 G U 0.441667 0.790123
80 U2S 0.43956 0.77027
81 UMF 0.438202 0.833333
82 U4S 0.433333 0.733333
83 DUT 0.43299 0.861111
84 U3S 0.423913 0.756757
85 5GW 0.421569 0.915493
86 DUD 0.421053 0.861111
87 5FU 0.417582 0.863014
88 C2G 0.417476 0.902778
89 UPA 0.416667 0.868421
90 U1S 0.415842 0.776316
91 7XL 0.415842 0.890411
92 U U U U 0.413462 0.913043
93 2TU 0.411765 0.777778
94 UTP U U U 0.409524 0.897059
95 139 0.406504 0.835443
96 APU 0.401639 0.831169
97 PMP UD1 0.40146 0.835443
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XA2; Ligand: UPG; Similar sites found with APoc: 46
This union binding pocket(no: 1) in the query (biounit: 2xa2.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3ITJ CIT 2.07101
2 3CV3 UDP 2.46305
3 1QM5 PLP 2.88462
4 2IV3 UDP 2.92398
5 5NNS AKR 3.11111
6 4WCX MET 3.36538
7 1RJW ETF 3.53982
8 2X1E X1E 3.64146
9 5OCG 9R5 3.7037
10 4F97 VDO 3.84615
11 4F97 GDP 3.84615
12 4ZNO SUC 3.8806
13 6FA4 D1W 4.04624
14 6FK3 PPI 4.08654
15 1ZX5 LFR 4.66667
16 5M37 9SZ 4.78261
17 1XV5 UDP 5.23691
18 1EM6 NBG 5.28846
19 2WTX UDP 5.52885
20 2WTX VDO 5.52885
21 2VOH CIT 5.73248
22 1VKF CIT 5.85106
23 3NB0 G6P 6.49038
24 4XCZ T3Q 7.93269
25 2YY8 MTA 9.45274
26 4PQG UDP 11.7788
27 5C1M CLR 12
28 3ZZQ TRP 12.3077
29 6GNF ADP 13.2212
30 6EJI UD2 13.6729
31 5DNK SAH 13.7019
32 1RZU ADP 15.3846
33 2QZS GLC 16.8269
34 2QZS 250 16.8269
35 2QZS ADP 16.8269
36 3RYC GTP 17.4825
37 3OKP GDD 19.797
38 3OKA GDD 20.4724
39 1UO4 PIH 20.5882
40 4XSU GLC 20.6186
41 4XSU UDP 20.6186
42 4X7R UDP 24.5192
43 4X7R 3YW 24.5192
44 4X7R NTO 24.5192
45 2IW1 U2F 24.8663
46 2GEK GDP 31.5271
Pocket No.: 2; Query (leader) PDB : 2XA2; Ligand: UPG; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 2xa2.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4UP4 NDG 1.99501
2 1J39 UPG 2.2792
3 3VC1 GST 2.5641
4 5I8F ML1 3.63636
5 1ZDQ MSM 5.95238
6 4WGF HX2 17.0732
7 5LXT GTP 17.4825
8 5LXT 7AK 17.4825
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