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Receptor
PDB id Resolution Class Description Source Keywords
2CJE 2.34 Å EC: 3.6.1.23 THE CRYSTAL STRUCTURE OF A COMPLEX OF LEISHMANIA MAJOR DUTPASE WITH SUBSTRATE ANALOGUE DUPNHP LEISHMANIA MAJOR PATHOGEN ALL-ALPHA HYDROLASE DRUG TARGET
Ref.: THE CRYSTAL STRUCTURE OF THE LEISHMANIA MAJOR DEOXYURIDINE TRIPHOSPHATE NUCLEOTIDOHYDROLASE IN COMPLEX WITH NUCLEOTIDE ANALOGUES, DUMP, AND DEOXYURIDINE. J.BIOL.CHEM. V. 286 16470 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUN A:1266;
Valid;
none;
submit data
387.177 C9 H15 N3 O10 P2 C1[C@...
MG A:1267;
A:1268;
A:1269;
Part of Protein;
Part of Protein;
Part of Protein;
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
2YAY 1.86 Å EC: 3.6.1.23 THE CRYSTAL STRUCTURE OF LEISHMANIA MAJOR DUTPASE IN COMPLEX WITH SUBSTRATE ANALOGUE DUPNPP LEISHMANIA MAJOR HYDROLASE LEISHMANIASIS
Ref.: THE CRYSTAL STRUCTURE OF THE LEISHMANIA MAJOR DEOXYURIDINE TRIPHOSPHATE NUCLEOTIDOHYDROLASE IN COMPLEX WITH NUCLEOTIDE ANALOGUES, DUMP, AND DEOXYURIDINE. J.BIOL.CHEM. V. 286 16470 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2CJE - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
2 2YB0 Kd = 140 uM DUR C9 H12 N2 O5 C1[C@@H]([....
3 2YAZ Kd = 7.3 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
4 2YAY Kd = 0.8 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2CJE - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
2 2YB0 Kd = 140 uM DUR C9 H12 N2 O5 C1[C@@H]([....
3 2YAZ Kd = 7.3 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
4 2YAY Kd = 0.8 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2CJE - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
2 2YB0 Kd = 140 uM DUR C9 H12 N2 O5 C1[C@@H]([....
3 2YAZ Kd = 7.3 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
4 2YAY Kd = 0.8 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
5 4DK4 - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
6 4DLC - UMP C9 H13 N2 O8 P C1[C@@H]([....
7 4DL8 - UMP AF3 PO4 n/a n/a
8 4DKB - 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 : 2YAY; Ligand: DUP; Similar sites found with APoc: 19
This union binding pocket(no: 1) in the query (biounit: 2yay.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 4Q0A 4OA 1.84502
2 5UC9 MYR 2.65487
3 2QES ADE 2.68199
4 4WMY 3S6 2.95203
5 5IUY BOG 4.05904
6 3ZVS MLI 4.375
7 5C1M OLC 4.8
8 6BVJ EAS 5.16605
9 6BVL EBY 5.38922
10 6BVI EC4 5.38922
11 4O4Z N2O 5.84416
12 5MIL DUP 5.94059
13 5U97 PIT 6.64207
14 5HVA DUP 7.14286
15 5HX1 UMP 7.24638
16 4OGQ 7PH 11.25
17 1E4I NFG 11.8081
18 6GMN F4E 17.9012
19 5XNA SHV 18.8406
Pocket No.: 2; Query (leader) PDB : 2YAY; Ligand: DUP; 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: 2yay.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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