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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 1SEH - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 1DUD Ki = 15 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
4 1SYL - DUT C9 H15 N2 O14 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: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 DUP 1 1
2 DUN 0.816901 1
3 UMP 0.742857 0.956522
4 DU 0.742857 0.956522
5 DUD 0.739726 0.971014
6 DUT 0.701299 0.971014
7 UC5 0.671053 0.957143
8 DUS 0.6 0.820513
9 DUR 0.585714 0.842857
10 2KH 0.585366 0.915493
11 UM3 0.506329 0.914286
12 DU DU DU DU BRU DU DU 0.495238 0.831169
13 DDN 0.47561 0.956522
14 DU4 0.472527 0.730769
15 BRU 0.458824 0.891892
16 DDU 0.453333 0.722222
17 DUA 0.450549 0.776316
18 DU3 0.450549 0.773333
19 TYD 0.449438 0.930556
20 UFP 0.447059 0.891892
21 TMP 0.44186 0.916667
22 5HU 0.44186 0.930556
23 5IU 0.436782 0.891892
24 UNP 0.434783 0.915493
25 YYY 0.433333 0.90411
26 UDP 0.431818 0.887324
27 TTP 0.430108 0.930556
28 DC 0.425287 0.890411
29 DCM 0.425287 0.890411
30 UTP 0.417582 0.887324
31 DCP 0.414894 0.90411
32 U 0.411765 0.873239
33 U5P 0.411765 0.873239
34 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 with APoc: 47
This union binding pocket(no: 1) in the query (biounit: 1sjn.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5E9W SAH None
2 5H4S RAM None
3 5DHU 5A8 1.17647
4 6BND OPE 1.76471
5 3B6R CRN 2.35294
6 1TZD ADP 2.90909
7 2V2V V12 2.94118
8 5AE2 FYC 2.94118
9 5AE2 FAD 2.94118
10 4NFE BEN 2.94118
11 3WMX THR 3.07263
12 4NTO 1PW 3.52941
13 4MZU TDR 3.52941
14 5NDB 8TW 3.52941
15 3FJG 3PG 4.70588
16 3X01 AMP 4.70588
17 1T3Q FAD 4.7619
18 3B8I OXL 5.29412
19 1TL2 NDG 5.29412
20 5W6Y TRP 6.32911
21 4B2D SER 6.47059
22 5YW5 ADE 6.47059
23 5OJY CIT 7.05882
24 1E8G FAD 7.05882
25 1E8G FCR 7.05882
26 3VSV XYS 7.05882
27 4G86 BNT 7.05882
28 4FGC PQ0 7.64706
29 1U6R IOM 7.64706
30 5C1M OLC 7.64706
31 2G50 ALA 7.64706
32 2PHN GDP 8.23529
33 3UN3 G16 8.23529
34 5N9X THR 9.41177
35 4TQK NAG 10
36 4B5W PYR 11.1765
37 1M5B BN1 12.9412
38 3HB5 NAP 12.9412
39 3HRD FAD 13.5294
40 5HTL C2E 16.5517
41 2JBH 5GP 17.6471
42 3W8X FAD 18.8235
43 3W8X FTK 18.8235
44 1XS1 DUT 20
45 4XJC TTP 25.8824
46 5Y5Q DUT 44.7059
47 1Q5H DUD 49.6599
Pocket No.: 2; Query (leader) PDB : 1SJN; Ligand: DUP; Similar sites found with APoc: 40
This union binding pocket(no: 2) in the query (biounit: 1sjn.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1BZY IMU 1.17647
2 1XVV CCQ 2.94118
3 1VLJ NAP 2.94118
4 4XTX 590 2.94118
5 2UUU PL3 3.42466
6 2UUU FAD 3.42466
7 5ZAI COA 3.52941
8 4BQO COA 3.52941
9 1F0X FAD 4.11765
10 1KRH FAD 4.70588
11 1Q19 APC 4.70588
12 4A59 AMP 4.70588
13 3GPO APR 4.7619
14 2GQT FAD 5.29412
15 3FW3 GLC 5.29412
16 2JB2 PHE 5.88235
17 2JB2 FAD 5.88235
18 5J60 FAD 6.47059
19 5KMS FAD 6.47059
20 1V5Y FMN 6.47059
21 4RGQ 13P 6.47059
22 1V5Y 4HC 6.47059
23 5G5G FAD 7.64706
24 4RVG SAM 7.64706
25 2GAG FAD 8.23529
26 1WPQ 13P 8.23529
27 3U2U UDP 8.23529
28 1FFU FAD 8.58896
29 5G3U FDA 8.82353
30 1NZY BCA 8.82353
31 3VPB ADP 8.82353
32 3NUG NAD 9.41177
33 2FXV 5GP 10
34 3C6K SPD 11.7647
35 3C6K MTA 11.7647
36 4QIJ 1HA 11.7647
37 1A8R GTP 12.3529
38 3ZV6 NAD 14.7059
39 2QXX TTP 24.7059
40 3BP1 GUN 37.0588
Pocket No.: 3; Query (leader) PDB : 1SJN; Ligand: DUP; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 1sjn.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4K6B GLU 1.86335
2 1N62 FAD 3.61446
3 3W9F I3P 4.11765
4 1A99 PUT 4.11765
5 1VRP IOM 5.24934
6 4P8K 38C 5.29412
7 5BUK FAD 5.88235
8 4ZOH FAD 6.47059
9 1YQC GLV 8.23529
10 3FSY SCA 8.82353
11 1KUV CA5 8.82353
12 1S68 AMP 10.5882
13 4X3R 686 12.9412
14 5MB4 NAG 15.2941
15 1RM6 FAD 21.7647
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