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: 84
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 1JB 0.689655 0.932432
7 18T 0.689655 0.932432
8 TRH 0.689655 0.932432
9 TDX 0.689655 0.945205
10 3R2 0.689655 0.92
11 DWN 0.674157 0.907895
12 3YN 0.674157 0.932432
13 T3Q 0.674157 0.907895
14 T3F 0.674157 0.907895
15 0N2 0.666667 0.896104
16 T46 0.666667 0.932432
17 MMF 0.659341 0.907895
18 0FX 0.659341 0.907895
19 TTP MG 0.646341 0.943662
20 QDM 0.645161 0.896104
21 1YF 0.638298 0.92
22 AKM 0.638298 0.886076
23 JHZ 0.638298 0.884615
24 FNF 0.638298 0.92
25 9RC 0.636364 0.829268
26 4TG 0.631579 0.92
27 TBD 0.62963 0.958904
28 DUT 0.62963 0.957143
29 D3T 0.62963 0.971831
30 T5A 0.61165 0.841463
31 LLT 0.605634 0.873239
32 THM 0.605634 0.873239
33 ATY 0.6 0.945205
34 FUH 0.588235 0.907895
35 QUH 0.588235 0.907895
36 AZD 0.586207 0.907895
37 DT DT DT 0.571429 0.917808
38 UFP 0.56962 0.905405
39 0DN 0.567568 0.833333
40 DCP 0.55814 0.891892
41 BRU 0.54321 0.905405
42 5HU 0.54321 0.971831
43 DUD 0.542169 0.957143
44 DT DT DT DT DT 0.541667 0.945205
45 NYM 0.536585 0.958333
46 FDM 0.536585 0.918919
47 5IU 0.536585 0.905405
48 F6G 0.534091 0.855263
49 ABT 0.531915 0.884615
50 T3P 0.531646 0.943662
51 DT DT PST 0.530612 0.87013
52 THP 0.53012 0.971429
53 D4T 0.528736 0.928571
54 6U4 0.521277 0.848101
55 ATM 0.517241 0.894737
56 7SG 0.512605 0.864198
57 TQP 0.512605 0.864198
58 TXS 0.512195 0.789474
59 TPE 0.510204 0.894737
60 T4K 0.508333 0.853659
61 T5K 0.508333 0.853659
62 T3S 0.5 0.789474
63 BVP 0.5 0.944444
64 8DG 0.489583 0.829268
65 YYY 0.477273 0.891892
66 2DT 0.47561 0.957747
67 4TA 0.469565 0.807229
68 DT ME6 DT 0.468468 0.87013
69 D4D 0.449438 0.928571
70 AZZ 0.447059 0.779221
71 DU 0.447059 0.942857
72 UMP 0.447059 0.942857
73 523 0.442105 0.921053
74 DUP 0.430108 0.930556
75 ADS THS THS THS 0.429752 0.758621
76 UTP 0.428571 0.875
77 8DD 0.424242 0.8125
78 U5F 0.423913 0.875
79 WMJ 0.42 0.761905
80 DDN 0.418605 0.942857
81 8GD 0.418367 0.829268
82 DGT 0.415842 0.759036
83 UC5 0.406593 0.943662
84 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2qxx.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2qxx.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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
APoc FAQ
Feedback