Receptor
PDB id Resolution Class Description Source Keywords
1SJN 1.8 Å EC: 3.6.1.23 MYCOBACTERIUM TUBERCULOSIS DUTPASE COMPLEXED WITH MAGNESIUM BETA-IMIDO-DUTP MYCOBACTERIUM TUBERCULOSIS JELLY-ROLL STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITTB STRUCTURAL GENOMICS CONSORTIUM TBSGC HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE MYCOBACTERIUM TUBERCULOSIS INSIGHTS INTO THE CATALYTIC MECHANISM. J.MOL.BIOL. V. 341 503 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUP A:1170;
B:2170;
B:3170;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
467.157 C9 H16 N3 O13 P3 C1[C@...
MG C:171;
A:171;
B:171;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NO3 B:172;
C:172;
Invalid;
Invalid;
none;
none;
submit data
62.005 N O3 [N+](...
TRS A:1171;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SJN 1.8 Å EC: 3.6.1.23 MYCOBACTERIUM TUBERCULOSIS DUTPASE COMPLEXED WITH MAGNESIUM BETA-IMIDO-DUTP MYCOBACTERIUM TUBERCULOSIS JELLY-ROLL STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITTB STRUCTURAL GENOMICS CONSORTIUM TBSGC HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE MYCOBACTERIUM TUBERCULOSIS INSIGHTS INTO THE CATALYTIC MECHANISM. J.MOL.BIOL. V. 341 503 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 1SJN - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1SJN - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 3I93 - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
3 3H6D - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
4 3HZA - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
5 5EDD Kd = 5.7 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
6 1SIX - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
7 5ECT Kd = 5.2 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
8 2PY4 Kd = 0.2 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
9 1SNF - UMP C9 H13 N2 O8 P C1[C@@H]([....
10 3LOJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
11 1SMC - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1SJN - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 1RN8 Kd = 1 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
3 1RNJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
4 3I93 - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
5 5EDD Kd = 5.7 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
6 1SIX - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
7 5ECT Kd = 5.2 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
8 2PY4 Kd = 0.2 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
9 1SNF - UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DUP; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 DUP 1 1
2 DUN 0.816901 1
3 DU 0.742857 0.956522
4 UMP 0.742857 0.956522
5 DUD 0.739726 0.971014
6 DUT 0.701299 0.971014
7 UC5 0.671053 0.957143
8 DUT MG 0.621951 0.876712
9 DUS 0.6 0.820513
10 UMP AF3 PO4 0.595238 0.842105
11 DUR 0.585714 0.842857
12 2KH 0.585366 0.915493
13 UM3 0.506329 0.914286
14 DU DU DU DU BRU DU DU 0.495238 0.831169
15 DDN 0.47561 0.956522
16 DU4 0.472527 0.730769
17 BRU 0.458824 0.891892
18 DDU 0.453333 0.722222
19 DUA 0.450549 0.776316
20 DU3 0.450549 0.773333
21 TYD 0.449438 0.930556
22 UFP 0.447059 0.891892
23 5HU 0.44186 0.930556
24 TMP 0.44186 0.916667
25 5IU 0.436782 0.891892
26 UNP 0.434783 0.915493
27 YYY 0.433333 0.90411
28 UDP 0.431818 0.887324
29 TTP 0.430108 0.930556
30 DC 0.425287 0.890411
31 DCM 0.425287 0.890411
32 UTP 0.417582 0.887324
33 DCP 0.414894 0.90411
34 U5P 0.411765 0.873239
35 BVP 0.408602 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SJN; Ligand: DUP; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 1sjn.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5E9W SAH 0.003408 0.41086 None
2 5DHU 5A8 0.04055 0.40415 1.17647
3 3B6R CRN 0.002283 0.45527 2.35294
4 2V2V V12 0.006103 0.43425 2.94118
5 5AE2 FAD 0.02092 0.42649 2.94118
6 5AE2 FYC 0.02092 0.42649 2.94118
7 2UUU FAD 0.01192 0.42929 3.42466
8 2UUU PL3 0.01192 0.42929 3.42466
9 1T3Q FAD 0.02419 0.40174 4.7619
10 1E8G FAD 0.01499 0.41639 7.05882
11 1E8G FCR 0.01436 0.41639 7.05882
12 2PHN GDP 0.01093 0.40188 8.23529
13 4B5W PYR 0.02194 0.40071 11.1765
14 3HRD FAD 0.009846 0.42427 13.5294
15 3W8X FAD 0.01373 0.41997 18.8235
16 1XS1 DUT 0.00002247 0.51798 20
17 4XJC TTP 0.00001942 0.52079 25.8824
18 1Q5H DUD 0.000000002102 0.68972 49.6599
Pocket No.: 2; Query (leader) PDB : 1SJN; Ligand: DUP; 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: 1sjn.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1SJN; Ligand: DUP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1sjn.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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