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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...
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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: 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 : 3JUK; Ligand: UPG; Similar sites found with APoc: 56
This union binding pocket(no: 1) in the query (biounit: 3juk.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4CSD MFU None
2 1JQY A32 1.94175
3 2Z48 A2G 2.4911
4 2D7I UDP 2.4911
5 1FRW GTP 2.57732
6 3BJE URA 2.5788
7 1UH4 GLC 2.84698
8 5HS2 CTP 3.01724
9 2X8S AHR AHR AHR 3.20285
10 1VRP IOM 3.41207
11 3OH3 UAD 3.55872
12 1U6R IOM 3.55872
13 3HQ9 OXL 3.55872
14 3NV6 CAM 3.9823
15 4S1D 41M 4.09091
16 2J0B UDP 4.64286
17 1JT1 MCO 5.33808
18 4CT7 TRP 5.55556
19 1PZM 5GP 5.6872
20 1JV1 UD1 6.04982
21 1W55 C 6.04982
22 3ZF8 GDP 6.04982
23 3DUV KDO 6.87023
24 1OFZ FUL 7.11744
25 1OFZ FUC 7.11744
26 6AR9 3L4 7.35294
27 5W8X UDP 7.82918
28 2FAH MLA 8.18505
29 2YC5 6BC 8.33333
30 2YQS UD1 8.8968
31 1I52 CTP 9.32203
32 2XWL CTP 9.86547
33 4JD0 1KH 10.757
34 4KQL 1SG 11.032
35 4PEG 5GP 11.3879
36 1GXS DKA 11.3924
37 1H7F C5P 11.4286
38 1WVC CTP 11.583
39 1YP4 ADQ 12.0996
40 1YP4 ADP 12.0996
41 3K8D KDO 15.1515
42 3K8D CTP 15.1515
43 4K30 NLG 16.875
44 2Y6P CTP 18.3761
45 1FWY UD1 25.2669
46 1HV9 UD1 25.2669
47 2X65 M1P 40.5694
48 5Z0A NAG 42.7046
49 1LVW TYD 43.4164
50 1H5R G1P 44.8399
51 1IIM TTP 44.8399
52 1H5T DAU 44.8399
53 1H5R THM 44.8399
54 1H5S TMP 44.8399
55 4Y7U 2KH 45.8874
56 4Y7U 491 45.8874
Pocket No.: 2; Query (leader) PDB : 3JUK; Ligand: UPG; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 3juk.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6F7X MFU None
2 3ZZQ TRP None
3 4MJ0 SIA SIA GAL 2.54545
4 5C9P FUC 2.84698
5 1GPJ CIT 3.20285
6 1XF1 CIT 4.62633
7 6H0B UDP 4.62633
8 5NXX 3Q7 5.22388
9 3B4Y FLC 5.33808
10 5D6C 57S 9.09091
11 5HZ7 BGC 10.3203
12 5W3X ACO 17.5
Pocket No.: 3; Query (leader) PDB : 3JUK; Ligand: UPG; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 3juk.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3MBC NAP 3.55872
2 1LTT GAL BGC 4.86486
3 5A0U CHT 7.47331
4 1L0I PSR 8.97436
Pocket No.: 4; Query (leader) PDB : 3JUK; Ligand: UPG; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 3juk.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3A16 PXO 3.55872
2 1RV0 NDG 3.91459
3 3CQL NAG 4.93827
4 6BXO SAH 4.98221
5 3N29 GOL 5.74163
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