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: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 DUN 1 1
2 DUP 0.816901 1
3 UMP 0.75 0.956522
4 DU 0.75 0.956522
5 DUD 0.69863 0.971014
6 UC5 0.69863 0.957143
7 DUT 0.662338 0.971014
8 DUS 0.625 0.820513
9 DUT MG 0.625 0.876712
10 UMP AF3 PO4 0.617284 0.842105
11 DUR 0.588235 0.842857
12 DU DU DU DU BRU DU DU 0.509804 0.831169
13 UM3 0.506494 0.914286
14 DDN 0.475 0.956522
15 DDU 0.472222 0.722222
16 DUA 0.465909 0.776316
17 UNP 0.465909 0.915493
18 DU3 0.465909 0.773333
19 2KH 0.45977 0.915493
20 BRU 0.457831 0.891892
21 DU4 0.455556 0.730769
22 UFP 0.445783 0.891892
23 5HU 0.440476 0.930556
24 TMP 0.440476 0.916667
25 5IU 0.435294 0.891892
26 DCM 0.423529 0.890411
27 DC 0.423529 0.890411
28 TYD 0.41573 0.930556
29 U5P 0.409639 0.873239
30 BVP 0.406593 0.90411
31 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: 32
This union binding pocket(no: 1) in the query (biounit: 1w2y.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5TVI MYR 0.003951 0.46 None
2 4F4S EFO 0.008265 0.42873 None
3 2ALG DAO 0.02134 0.4086 None
4 1LPD ADE 0.006321 0.42518 1.31004
5 2HFK E4H 0.01718 0.41233 1.31004
6 3SQP 3J8 0.01364 0.41661 2.62009
7 5BU2 AMP 0.01135 0.40806 2.62009
8 3ZH4 FLC 0.04356 0.40352 2.62009
9 5IQZ MAL 0.01948 0.40123 2.62009
10 2QES ADE 0.03767 0.40048 2.62009
11 4QVH MAL 0.01441 0.40766 3.05677
12 3H4Z GLC GLC 0.02362 0.40101 3.05677
13 2GH9 MLR 0.01151 0.41244 3.49345
14 4MRP GSH 0.03376 0.41317 3.93013
15 4UCC ZKW 0.00293 0.45964 4.80349
16 1WNB BTL 0.02 0.40029 4.80349
17 4XR8 MAL 0.01472 0.41136 5.29801
18 3WFD AXO 0.02426 0.4102 5.47945
19 4ARE FLC 0.02003 0.40478 5.67686
20 5J32 IPM 0.01502 0.41759 6.45161
21 3A51 VDY 0.008633 0.40672 6.9869
22 5F74 AMP 0.02488 0.404 7.42358
23 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.01755 0.40752 7.86026
24 5EXA 5SO 0.02326 0.40135 7.86026
25 5FPN KYD 0.01603 0.41485 8.29694
26 2YLD CMO 0.03402 0.40415 8.66142
27 4NKW PLO 0.007444 0.40264 8.73362
28 2NZU BG6 0.007069 0.43223 9.09091
29 3PGF GLC GLC 0.01537 0.41042 9.30233
30 1YLH PYR 0.00599 0.40454 12.2271
31 5HX1 UMP 0.0004526 0.49547 20.2899
32 5MIL DUP 0.00000004397 0.63819 21.2871
Pocket No.: 2; Query (leader) PDB : 1W2Y; Ligand: DUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1w2y.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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