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Receptor
PDB id Resolution Class Description Source Keywords
1W2Y 1.65 Å EC: 3.6.1.23 THE CRYSTAL STRUCTURE OF A COMPLEX OF CAMPYLOBACTER JEJUNI DUTPASE WITH SUBSTRATE ANALOGUE DUPNHP CAMPYLOBACTER JEJUNI DUTP PYROPHOSPHATASE DIMERIC LIGAND COMPLEX MAGNESIUM IONS PATHOGEN DRUG TARGET HYDROLASE
Ref.: THE CRYSTAL STRUCTURE OF A COMPLEX OF CAMPYLOBACTER JEJUNI DUTPASE WITH SUBSTRATE ANALOGUE SHEDS LIGHT ON THE MECHANISM AND SUGGESTS THE "BASIC MODULE" FOR DIMERIC D(C/U)TPASES J.MOL.BIOL. V. 342 1583 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUN A:1230;
B:1230;
Valid;
Valid;
none;
none;
submit data
387.177 C9 H15 N3 O10 P2 C1[C@...
MG A:1231;
A:1232;
A:1233;
B:1231;
B:1232;
B:1233;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W2Y 1.65 Å EC: 3.6.1.23 THE CRYSTAL STRUCTURE OF A COMPLEX OF CAMPYLOBACTER JEJUNI DUTPASE WITH SUBSTRATE ANALOGUE DUPNHP CAMPYLOBACTER JEJUNI DUTP PYROPHOSPHATASE DIMERIC LIGAND COMPLEX MAGNESIUM IONS PATHOGEN DRUG TARGET HYDROLASE
Ref.: THE CRYSTAL STRUCTURE OF A COMPLEX OF CAMPYLOBACTER JEJUNI DUTPASE WITH SUBSTRATE ANALOGUE SHEDS LIGHT ON THE MECHANISM AND SUGGESTS THE "BASIC MODULE" FOR DIMERIC D(C/U)TPASES J.MOL.BIOL. V. 342 1583 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1W2Y - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1W2Y - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1W2Y - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DUN; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 DUN 1 1
2 DUP 0.816901 1
3 DU 0.75 0.956522
4 UMP 0.75 0.956522
5 UC5 0.69863 0.957143
6 DUD 0.69863 0.971014
7 DUT 0.662338 0.971014
8 DUS 0.625 0.820513
9 DUR 0.588235 0.842857
10 DU DU DU DU BRU DU DU 0.509804 0.831169
11 UM3 0.506494 0.914286
12 DDN 0.475 0.956522
13 DDU 0.472222 0.722222
14 DU3 0.465909 0.773333
15 DUA 0.465909 0.776316
16 UNP 0.465909 0.915493
17 2KH 0.45977 0.915493
18 BRU 0.457831 0.891892
19 DU4 0.455556 0.730769
20 UFP 0.445783 0.891892
21 TMP 0.440476 0.916667
22 5HU 0.440476 0.930556
23 5IU 0.435294 0.891892
24 DCM 0.423529 0.890411
25 DC 0.423529 0.890411
26 TYD 0.41573 0.930556
27 U5P 0.409639 0.873239
28 U 0.409639 0.873239
29 BVP 0.406593 0.90411
30 YYY 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W2Y; Ligand: DUN; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 1w2y.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5TVI MYR None
2 4F4S EFO None
3 5ET3 60C None
4 4WG0 CHD None
5 5NNT DPV None
6 2ALG DAO None
7 1LPD ADE 1.31004
8 2HFK E4H 1.31004
9 4WMY 3S6 2.18341
10 5NM7 GLY 2.18341
11 5U97 PIT 2.18341
12 5IUY BOG 2.62009
13 3SQP 3J8 2.62009
14 5BU2 AMP 2.62009
15 6BR8 PGV 2.62009
16 3ZH4 FLC 2.62009
17 5IQZ MAL 2.62009
18 2QES ADE 2.62009
19 5Y02 HBX 2.80374
20 5LX9 OLB 3.05677
21 4QVH MAL 3.05677
22 6CIB ADP 3.05677
23 3H4Z GLC GLC 3.05677
24 2OZ5 7XY 3.49345
25 2GH9 MLR 3.49345
26 5X3R 7Y3 3.90244
27 5OSW DIU 3.93013
28 4MRP GSH 3.93013
29 6CB2 OLC 3.93013
30 5EEH P9P 3.93013
31 3NJQ NJQ 4.14508
32 1R6N 434 4.2654
33 4UCC ZKW 4.80349
34 6A0S NDP 4.80349
35 2A9G ARG 4.80349
36 1WNB BTL 4.80349
37 4XR8 MAL 5.29801
38 6BVK EAV 5.38922
39 6BVM EBV 5.38922
40 6BVJ EAS 5.38922
41 6BVL EBY 5.38922
42 6BVI EC4 5.38922
43 3WFD AXO 5.47945
44 3RMK BML 5.67686
45 4ARE FLC 5.67686
46 2WQ4 SFU 5.76923
47 2HZL PYR 6.11354
48 1JBU BEN 6.34921
49 5J32 IPM 6.45161
50 3RV5 DXC 6.74157
51 4WGF HX2 6.82927
52 3E70 GDP 6.9869
53 3A51 VDY 6.9869
54 1YTV MAL 7.14286
55 5C1M OLC 7.2
56 5F74 AMP 7.42358
57 5L92 C0R 7.42358
58 5W7B MYR 7.80142
59 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 7.86026
60 2BCG GER 7.86026
61 5EXA 5SO 7.86026
62 3KP6 SAL 7.94702
63 1T0S BML 8.13953
64 5FPN KYD 8.29694
65 6D1U MAL 8.29694
66 3C4M MAL 8.29694
67 2YLD CMO 8.66142
68 4NKW PLO 8.73362
69 3KO0 TFP 8.91089
70 2NZU BG6 9.09091
71 1YLH PYR 12.2271
72 5FH7 5XL 12.9032
73 3WQQ NDP 17.0306
74 3WQQ IB3 17.0306
75 5HVA DUP 20
76 5HX1 UMP 20.2899
77 5MIL DUP 21.2871
78 2Y69 CHD 22.093
79 5Z84 CHD 22.3529
80 5ZCO CHD 22.3529
81 5W97 CHD 22.3529
Pocket No.: 2; Query (leader) PDB : 1W2Y; Ligand: DUN; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 1w2y.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1Y7I SAL 2.18341
2 4OQR 2UO 2.18341
3 1Y4C GLC GLC 2.62009
4 4MGA 27L 3.49345
5 5YX4 HCC 3.93013
6 5A1S FLC 5.24017
7 4XDY HIO 5.67686
8 2NNJ 225 6.9869
9 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 8.29694
10 3X27 TRP 8.29694
11 6GMN F4E 20.6186
12 1NU4 MLA 40.2062
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