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 (2D)
Ligand no: 1; Ligand: DUN; Similar ligands found: 33
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 UC5 0.69863 0.957143
6 DUD 0.69863 0.971014
7 DUT 0.662338 0.971014
8 DUT MG 0.632911 0.914286
9 DUS 0.625 0.820513
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 0KX 0.488636 0.931507
15 DDN 0.475 0.956522
16 DDU 0.472222 0.722222
17 DU3 0.465909 0.773333
18 DUA 0.465909 0.776316
19 UNP 0.465909 0.915493
20 2KH 0.45977 0.915493
21 BRU 0.457831 0.891892
22 DU4 0.455556 0.730769
23 UFP 0.445783 0.891892
24 5HU 0.440476 0.930556
25 TMP 0.440476 0.916667
26 5IU 0.435294 0.891892
27 DCM 0.423529 0.890411
28 DC 0.423529 0.890411
29 TYD 0.41573 0.930556
30 U 0.409639 0.873239
31 U5P 0.409639 0.873239
32 BVP 0.406593 0.90411
33 YYY 0.4 0.90411
Similar Ligands (3D)
Ligand no: 1; Ligand: DUN; Similar ligands found: 10
No: Ligand Similarity coefficient
1 UDP 0.9317
2 CDP 0.9274
3 44P 0.9108
4 ADP 0.9081
5 DAT 0.9041
6 ADX 0.8904
7 GCQ 0.8849
8 AP2 0.8702
9 GDP 0.8649
10 0RC 0.8647
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1w2y.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1W2Y; Ligand: DUN; Similar sites found with APoc: 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 Sequence Similarity
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