Receptor
PDB id Resolution Class Description Source Keywords
3JUK 2.3 Å EC: 2.7.7.9 THE CRYSTAL STRUCTURE OF UDP-GLUCOSE PYROPHOSPHORYLASE COMPL UDP-GLUCOSE HELICOBACTER PYLORI UDP-GLUCOSE PYROPHOSPHORYLASE HELICOBACTER PYLORI TRANSFER
Ref.: STRUCTURAL BASIS FOR THE REACTION MECHANISM OF UDP-PYROPHOSPHORYLASE MOL.CELLS V. 29 397 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:301;
A:302;
A:303;
B:304;
B:305;
B:306;
C:307;
C:308;
C:309;
D:310;
D:311;
D:312;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
UPG A:282;
B:282;
C:283;
D:284;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
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
3JUK 2.3 Å EC: 2.7.7.9 THE CRYSTAL STRUCTURE OF UDP-GLUCOSE PYROPHOSPHORYLASE COMPL UDP-GLUCOSE HELICOBACTER PYLORI UDP-GLUCOSE PYROPHOSPHORYLASE HELICOBACTER PYLORI TRANSFER
Ref.: STRUCTURAL BASIS FOR THE REACTION MECHANISM OF UDP-PYROPHOSPHORYLASE MOL.CELLS V. 29 397 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3JUK - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3JUK - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3JUK - UPG C15 H24 N2 O17 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 : 3JUK; Ligand: UPG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3juk.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3JUK; Ligand: UPG; Similar sites found: 37
This union binding pocket(no: 2) in the query (biounit: 3juk.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JQY A32 0.02622 0.41005 1.94175
2 2D7I UDP 0.01586 0.40924 2.4911
3 2Z48 A2G 0.03149 0.40215 2.4911
4 4MJ0 SIA SIA GAL 0.03735 0.40371 2.54545
5 1FRW GTP 0.01167 0.40838 2.57732
6 3BJE URA 0.03373 0.40744 2.5788
7 5HS2 CTP 0.0004676 0.47348 3.01724
8 4G87 UD1 0.000000001944 0.61554 3.20285
9 2X8S AHR AHR AHR 0.02565 0.41056 3.20285
10 3OH3 UAD 0.000002974 0.51829 3.55872
11 3MBC NAP 0.01915 0.41686 3.55872
12 1U6R IOM 0.04321 0.40504 3.55872
13 4S1D 41M 0.02757 0.4089 4.09091
14 1LTT GAL BGC 0.02415 0.40323 4.86486
15 1JT1 MCO 0.002294 0.45721 5.33808
16 4CT7 TRP 0.00391 0.43861 5.55556
17 1JV1 UD1 0.0000004483 0.53197 6.04982
18 2FAH MLA 0.03701 0.40518 8.18505
19 2YQS UD1 0.0000005045 0.55299 8.8968
20 1L0I PSR 0.0288 0.40953 8.97436
21 1I52 CTP 0.0004862 0.42291 9.32203
22 2XWL CTP 0.001956 0.44039 9.86547
23 4JD0 1KH 0.001966 0.47 10.757
24 4KQL 1SG 0.000002784 0.54534 11.032
25 4PEG 5GP 0.0157 0.42548 11.3879
26 1H7F C5P 0.01476 0.4003 11.4286
27 1WVC CTP 0.0003365 0.44996 11.583
28 1YP4 ADQ 0.000008954 0.5001 12.0996
29 4K30 NLG 0.03163 0.40172 16.875
30 1JYL CDC 0.00005324 0.49603 18.1102
31 2Y6P CTP 0.01326 0.417 18.3761
32 1FWY UD1 0.00000001265 0.65926 25.2669
33 1HV9 UD1 0.00000002449 0.64674 25.2669
34 1H5R G1P 0.000000003328 0.73434 44.8399
35 1H5T DAU 0.00000000003178 0.70423 44.8399
36 1IIM TTP 0.000000000295 0.58638 44.8399
37 4Y7U 2KH 0.0004459 0.43306 45.8874
Pocket No.: 3; Query (leader) PDB : 3JUK; Ligand: UPG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3juk.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3JUK; Ligand: UPG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3juk.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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