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
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
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: 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 : 2CJE; Ligand: DUN; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 2cje.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S9K CIT 0.01549 0.45523 None
2 1MDZ DCS 0.004287 0.40256 1.86567
3 1D6H COA 0.005747 0.40851 2.23881
4 2PT9 2MH 0.004862 0.40181 2.23881
5 2I7C AAT 0.004888 0.40054 2.23881
6 1M5B BN1 0.0153 0.40196 2.28137
7 1I52 CTP 0.003755 0.40075 2.54237
8 2RHW C0E 0.01905 0.40088 2.61194
9 2G86 UMP 0.007765 0.40797 2.98507
10 1ZK7 FAD 0.005537 0.41092 3.35821
11 3MPI GRA 0.02849 0.40763 3.35821
12 2YC5 6BC 0.002079 0.41616 3.50877
13 2IXB A2G 0.006227 0.40235 3.73134
14 2AQJ FAD 0.01658 0.40194 3.73134
15 2QQ0 TMP 0.001721 0.41396 3.80435
16 2QQ0 ADP 0.001721 0.41396 3.80435
17 2QQ0 ANP 0.002989 0.40555 3.80435
18 2QQ0 THM 0.002494 0.40555 3.80435
19 1RM0 D6P 0.004004 0.41877 4.10448
20 3HAZ FAD 0.001423 0.41686 4.10448
21 1RM0 NAI 0.004828 0.41313 4.10448
22 3O03 NAP 0.01422 0.40318 4.10448
23 3OND NAD 0.01017 0.40275 4.10448
24 3OND ADN 0.01017 0.40275 4.10448
25 4FR3 LYS ARG ARG LYS SEP VAL 0.02501 0.40033 4.2735
26 1FIQ FAD 0.003117 0.40868 4.47761
27 3K7M FAD 0.01455 0.4007 4.47761
28 2R40 EPH 0.0008318 0.42431 4.56274
29 2F01 BTQ 0.01117 0.41181 4.72441
30 2F01 BTN 0.01117 0.41181 4.72441
31 2F2U M77 0.00134 0.42811 4.85075
32 3CQD ATP 0.003959 0.40841 4.85075
33 2WA4 069 0.005113 0.40095 4.85075
34 2PP3 LGT 0.0004799 0.40092 4.85075
35 2C7G FAD 0.002293 0.43281 5.22388
36 2C7G ODP 0.002192 0.43277 5.22388
37 4CKU P2F 0.001831 0.43063 5.22388
38 1Q0H FOM 0.004691 0.4136 5.22388
39 1TDF NAP 0.02609 0.40014 5.22388
40 4O8A FAD 0.0006358 0.42911 5.59701
41 1TIW FAD 0.004336 0.40805 5.59701
42 1TIW TFB 0.004336 0.40805 5.59701
43 1NNU NAD 0.032 0.40064 5.67686
44 3WO0 ALA 0.005173 0.40312 6.34328
45 3WO0 ADP 0.005173 0.40312 6.34328
46 4LWA Q13 0.002593 0.41721 6.71642
47 1H82 GZZ 0.01514 0.40412 7.83582
48 1H82 FAD 0.01622 0.40098 7.83582
49 4DQ2 BTX 0.002441 0.40587 8.20895
50 4DEM YS4 0.002014 0.44894 8.95522
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