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Receptor
PDB id Resolution Class Description Source Keywords
2QXX 2 Å EC: 3.5.4.13 BIFUNCTIONAL DCTP DEAMINASE: DUTPASE FROM MYCOBACTERIUM TUBE IN COMPLEX WITH DTTP MYCOBACTERIUM TUBERCULOSIS DISTORTED BETA BARREL HYDROLASE NUCLEOTIDE METABOLISM
Ref.: MECHANISM OF DTTP INHIBITION OF THE BIFUNCTIONAL DC DEAMINASE:DUTPASE ENCODED BY MYCOBACTERIUM TUBERCUL J.MOL.BIOL. V. 376 554 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:203;
B:203;
B:204;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
MG A:202;
B:202;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
TTP A:201;
B:201;
Valid;
Valid;
none;
none;
submit data
482.168 C10 H17 N2 O14 P3 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QXX 2 Å EC: 3.5.4.13 BIFUNCTIONAL DCTP DEAMINASE: DUTPASE FROM MYCOBACTERIUM TUBE IN COMPLEX WITH DTTP MYCOBACTERIUM TUBERCULOSIS DISTORTED BETA BARREL HYDROLASE NUCLEOTIDE METABOLISM
Ref.: MECHANISM OF DTTP INHIBITION OF THE BIFUNCTIONAL DC DEAMINASE:DUTPASE ENCODED BY MYCOBACTERIUM TUBERCUL J.MOL.BIOL. V. 376 554 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2QXX - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2QXX - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2V9X - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
2 1XS1 - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
3 1XS6 - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
4 2QXX - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
5 1PKJ - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
6 4XJC - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TTP; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 TTP 1 1
2 TYD 0.884058 1
3 TMP 0.760563 0.985714
4 TLO 0.722892 0.945205
5 DAU 0.701149 0.932432
6 TDX 0.689655 0.945205
7 18T 0.689655 0.932432
8 TRH 0.689655 0.932432
9 3R2 0.689655 0.92
10 1JB 0.689655 0.932432
11 3YN 0.674157 0.932432
12 T3Q 0.674157 0.907895
13 DWN 0.674157 0.907895
14 T3F 0.674157 0.907895
15 0N2 0.666667 0.896104
16 T46 0.666667 0.932432
17 0FX 0.659341 0.907895
18 MMF 0.659341 0.907895
19 QDM 0.645161 0.896104
20 AKM 0.638298 0.886076
21 1YF 0.638298 0.92
22 JHZ 0.638298 0.884615
23 FNF 0.638298 0.92
24 4TG 0.631579 0.92
25 TBD 0.62963 0.958904
26 DUT 0.62963 0.957143
27 D3T 0.62963 0.971831
28 T5A 0.61165 0.841463
29 THM 0.605634 0.873239
30 LLT 0.605634 0.873239
31 ATY 0.6 0.945205
32 FUH 0.588235 0.907895
33 QUH 0.588235 0.907895
34 AZD 0.586207 0.907895
35 DT DT DT 0.571429 0.917808
36 UFP 0.56962 0.905405
37 0DN 0.567568 0.833333
38 DCP 0.55814 0.891892
39 5HU 0.54321 0.971831
40 BRU 0.54321 0.905405
41 DUD 0.542169 0.957143
42 DT DT DT DT DT 0.541667 0.945205
43 NYM 0.536585 0.958333
44 FDM 0.536585 0.918919
45 5IU 0.536585 0.905405
46 ABT 0.531915 0.884615
47 T3P 0.531646 0.943662
48 DT DT PST 0.530612 0.87013
49 THP 0.53012 0.971429
50 D4T 0.528736 0.928571
51 6U4 0.521277 0.848101
52 ATM 0.517241 0.894737
53 7SG 0.512605 0.864198
54 TQP 0.512605 0.864198
55 TXS 0.512195 0.789474
56 TPE 0.510204 0.894737
57 T5K 0.508333 0.853659
58 T4K 0.508333 0.853659
59 BVP 0.5 0.944444
60 T3S 0.5 0.789474
61 8DG 0.489583 0.829268
62 YYY 0.477273 0.891892
63 2DT 0.47561 0.957747
64 4TA 0.469565 0.807229
65 DT ME6 DT 0.468468 0.87013
66 D4D 0.449438 0.928571
67 AZZ 0.447059 0.779221
68 DU 0.447059 0.942857
69 UMP 0.447059 0.942857
70 DUP 0.430108 0.930556
71 ADS THS THS THS 0.429752 0.758621
72 UTP 0.428571 0.875
73 8DD 0.424242 0.8125
74 WMJ 0.42 0.761905
75 DDN 0.418605 0.942857
76 8GD 0.418367 0.829268
77 DGT 0.415842 0.759036
78 UC5 0.406593 0.943662
79 ID2 0.402439 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QXX; Ligand: TTP; Similar sites found with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 2qxx.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1ORR CDP None
2 1C3M MAN MAN 2.04082
3 4JJF N2I 3.15789
4 5D3U TRP 3.15789
5 3O5N BR0 3.57143
6 4NZ6 DGL 3.68421
7 2IMG MLT 3.97351
8 5WHU SIA 4.02685
9 6M7X JD7 4.21053
10 3T64 DU3 4.97238
11 1K4M CIT 5.78947
12 5Y5Q DUT 6.32184
13 4WOE 3S5 6.84211
14 1Z0N BCD 7.29167
15 1VEM GLC GLC 7.36842
16 1ON3 DXX 7.89474
17 2HHP FLC 11.5789
18 3V0H I3P 12.6316
19 4P5Y NGA 13.1737
20 5T63 ALA ALA ALA ALA 15.7895
21 5CCO UMP 17.0588
22 5H4J FKM 21.3415
23 2WE0 UMP 22.1053
24 3F4F UMP 22.1557
25 2D4N DUP 23.0263
26 1Q5H DUD 23.8095
27 2PY4 DUP 24.1379
28 1SJN DUP 24.7059
29 1F7K UMP 30.8824
30 1DUC DUD 31.3433
31 4B0H DUR 33.3333
Pocket No.: 2; Query (leader) PDB : 2QXX; Ligand: TTP; 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: 2qxx.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QXX; Ligand: TTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2qxx.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QXX; Ligand: TTP; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 2qxx.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1RZM E4P 2.63158
2 2B6N ALA PRO THR 4.21053
3 4XWT U5P 4.21053
4 2QJY UQ2 9.62567
5 3P48 DUP 25.1701
6 4OOP DUP 35.5422
Pocket No.: 5; Query (leader) PDB : 2QXX; Ligand: TTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2qxx.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2QXX; Ligand: TTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2qxx.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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