Receptor
PDB id Resolution Class Description Source Keywords
4LRL 2.35 Å NON-ENZYME: OTHER STRUCTURE OF AN ENTEROCOCCUS FAECALIS HD-DOMAIN PROTEIN COMP DGTP AND DTTP ENTEROCOCCUS FAECALIS STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE MICENTER FOR STRUCTURAL GENOMICS MCSG HD DOMAIN PHOSPHOHYDDNTPASE ALLOSTERIC REGULATION METAL BINDING PROTEIN HYDR
Ref.: MECHANISMS OF ALLOSTERIC ACTIVATION AND INHIBITION DEOXYRIBONUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLAS ENTEROCOCCUS FAECALIS. J.BIOL.CHEM. V. 289 2815 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TTP D:503;
B:503;
Valid;
Valid;
none;
none;
submit data
482.168 C10 H17 N2 O14 P3 CC1=C...
TRS B:505;
B:506;
A:503;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
NI C:501;
D:501;
A:501;
B:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
MLI B:504;
C:503;
Invalid;
Invalid;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
DGT C:502;
D:502;
B:502;
A:502;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LRL 2.35 Å NON-ENZYME: OTHER STRUCTURE OF AN ENTEROCOCCUS FAECALIS HD-DOMAIN PROTEIN COMP DGTP AND DTTP ENTEROCOCCUS FAECALIS STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE MICENTER FOR STRUCTURAL GENOMICS MCSG HD DOMAIN PHOSPHOHYDDNTPASE ALLOSTERIC REGULATION METAL BINDING PROTEIN HYDR
Ref.: MECHANISMS OF ALLOSTERIC ACTIVATION AND INHIBITION DEOXYRIBONUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLAS ENTEROCOCCUS FAECALIS. J.BIOL.CHEM. V. 289 2815 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3IRH - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
2 4LRL - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3IRH - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
2 4LRL - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3IRH - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
2 4LRL - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
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 TRH 0.689655 0.932432
7 1JB 0.689655 0.932432
8 TDX 0.689655 0.945205
9 3R2 0.689655 0.92
10 18T 0.689655 0.932432
11 T3Q 0.674157 0.907895
12 3YN 0.674157 0.932432
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 TTP MG 0.646341 0.943662
20 QDM 0.645161 0.896104
21 FNF 0.638298 0.92
22 JHZ 0.638298 0.884615
23 1YF 0.638298 0.92
24 AKM 0.638298 0.886076
25 9RC 0.636364 0.829268
26 4TG 0.631579 0.92
27 DUT 0.62963 0.957143
28 TBD 0.62963 0.958904
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 UFP 0.56962 0.905405
38 0DN 0.567568 0.833333
39 DCP 0.55814 0.891892
40 BRU 0.54321 0.905405
41 5HU 0.54321 0.971831
42 DUD 0.542169 0.957143
43 NYM 0.536585 0.958333
44 FDM 0.536585 0.918919
45 5IU 0.536585 0.905405
46 F6G 0.534091 0.855263
47 ABT 0.531915 0.884615
48 T3P 0.531646 0.943662
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 TQP 0.512605 0.864198
54 7SG 0.512605 0.864198
55 TXS 0.512195 0.789474
56 TPE 0.510204 0.894737
57 T4K 0.508333 0.853659
58 T5K 0.508333 0.853659
59 3DR DT DT DT DT DT 0.504854 0.905405
60 BVP 0.5 0.944444
61 T3S 0.5 0.789474
62 8DG 0.489583 0.829268
63 BUP 0.477778 0.842105
64 YYY 0.477273 0.891892
65 2DT 0.47561 0.957747
66 4TA 0.469565 0.807229
67 DT ME6 DT 0.468468 0.87013
68 D4D 0.449438 0.928571
69 DU 0.447059 0.942857
70 UMP 0.447059 0.942857
71 AZZ 0.447059 0.779221
72 523 0.442105 0.921053
73 5CM 0.438202 0.918919
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
Ligand no: 2; Ligand: DGT; Similar ligands found: 97
No: Ligand ECFP6 Tc MDL keys Tc
1 DGT 1 1
2 DGI 0.897436 1
3 DGP 0.775 0.986842
4 DG 0.775 0.986842
5 GH3 0.673913 0.948052
6 GTP 0.659341 0.923077
7 0O2 0.622449 0.935065
8 CGP 0.6 0.914634
9 GP3 0.597826 0.9
10 GDP 0.591398 0.923077
11 GSP 0.561224 0.878049
12 G3D 0.561224 0.935065
13 DTP 0.557895 0.909091
14 HF7 0.556701 0.897436
15 GAV 0.55 0.888889
16 G4P 0.55 0.935065
17 GNH 0.536082 0.911392
18 G1R 0.535354 0.911392
19 G2R 0.533981 0.961538
20 9GM 0.53 0.9
21 GNP 0.53 0.9
22 G 0.521277 0.910256
23 5GP 0.521277 0.910256
24 GCP 0.52 0.924051
25 GPX 0.514563 0.922078
26 GPD 0.513514 0.902439
27 G5P 0.509091 0.9
28 GTG 0.504587 0.86747
29 G2P 0.5 0.936709
30 G3A 0.5 0.9
31 GKE 0.495413 0.888889
32 GDD 0.495413 0.888889
33 GDC 0.495413 0.888889
34 GMV 0.49505 0.9
35 DI 0.494737 0.960526
36 6CK 0.486486 0.86747
37 DAT 0.484536 0.909091
38 Y9Z 0.481818 0.880952
39 GP2 0.48 0.936709
40 JB2 0.477876 0.888889
41 GFB 0.477477 0.888889
42 GDR 0.477477 0.888889
43 QBQ 0.475248 0.910256
44 GPG 0.472222 0.888889
45 2GP 0.46875 0.935065
46 3GP 0.46875 0.897436
47 ALF 5GP 0.466019 0.823529
48 GKD 0.464912 0.888889
49 BGO 0.462185 0.878049
50 8DG 0.461538 0.857143
51 GDP BEF 0.461538 0.864198
52 GDX 0.46087 0.9
53 P2G 0.459184 0.860759
54 GTP MG 0.457143 0.886076
55 MGP 0.456311 0.888889
56 JB3 0.453782 0.878049
57 GDP ALF 0.453704 0.823529
58 6G0 0.451923 0.888889
59 CAG 0.451613 0.818182
60 GMP 0.450549 0.810127
61 P1G 0.45 0.873418
62 NGD 0.45 0.888889
63 YGP 0.446429 0.835294
64 3PD UM3 0.446281 0.86747
65 G1G 0.444444 0.857143
66 GDP AF3 0.440367 0.823529
67 F6G 0.44 0.8375
68 N5P 0.439252 0.75
69 DUT 0.438776 0.7875
70 01G 0.433628 0.903614
71 C1Z 0.432432 0.935065
72 TPG 0.430769 0.782609
73 DCP 0.43 0.848101
74 CF2 0.428571 0.802326
75 GGM 0.427419 0.857143
76 2MD 0.427419 0.827586
77 U2G 0.42623 0.86747
78 CZF 0.423077 0.860759
79 CG2 0.419355 0.86747
80 KB7 0.419048 0.785714
81 MGD 0.417323 0.827586
82 TTP 0.415842 0.759036
83 MD1 0.415385 0.848837
84 PGD 0.415385 0.857143
85 FEG 0.414634 0.858824
86 ZGP 0.41129 0.848837
87 3AT 0.409524 0.871795
88 DDS 0.409524 0.858974
89 DBG 0.409091 0.878049
90 3ZE 0.407767 0.886076
91 6U4 0.407407 0.853659
92 GDP 7MG 0.40678 0.843373
93 GPC 0.40625 0.816092
94 523 0.403846 0.788235
95 SGP 0.401961 0.807229
96 7D4 0.401961 0.814815
97 AGO 0.401575 0.86747
Similar Ligands (3D)
Ligand no: 1; Ligand: TTP; Similar ligands found: 28
No: Ligand Similarity coefficient
1 DTP 0.9873
2 DZ4 0.9766
3 MG TTP 0.9753
4 HF7 0.9630
5 HEJ 0.9540
6 HDV 0.9485
7 HF4 0.9432
8 DUT MG 0.9338
9 HFD 0.9332
10 JSQ 0.9100
11 GTF 0.9093
12 ACP 0.9066
13 ANP 0.9060
14 CTP 0.8971
15 AGS 0.8934
16 ATP 0.8917
17 3AT 0.8877
18 GTP 0.8866
19 2KH 0.8825
20 0RC 0.8807
21 DCT 0.8752
22 APC 0.8740
23 MGT 0.8701
24 SAM 0.8585
25 UDP 0.8581
26 ADP BEF 0.8567
27 GNP 0.8526
28 ADP ALF 0.8523
Ligand no: 2; Ligand: DGT; Similar ligands found: 24
No: Ligand Similarity coefficient
1 HDV 0.9878
2 DZ4 0.9790
3 JSQ 0.9693
4 HFD 0.9578
5 HEJ 0.9531
6 ANP 0.9413
7 AGS 0.9355
8 ATP 0.9177
9 ACP 0.9114
10 ADP BEF 0.9102
11 ADP ALF 0.9081
12 MGT 0.9047
13 HF4 0.9026
14 APC 0.9014
15 ALF ADP 0.8890
16 2KH 0.8809
17 UTP 0.8773
18 8GD 0.8707
19 ADP 0.8685
20 SAM 0.8665
21 8QN 0.8658
22 CTP 0.8611
23 BEF ADP 0.8591
24 IDP 0.8537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LRL; Ligand: DGT; 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: 4lrl.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4LRL; 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: 4lrl.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4LRL; Ligand: DGT; 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: 4lrl.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4LRL; Ligand: DGT; 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: 4lrl.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4LRL; Ligand: DGT; 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: 4lrl.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4LRL; Ligand: DGT; 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: 4lrl.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4LRL; 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: 7) in the query (biounit: 4lrl.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4LRL; 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: 8) in the query (biounit: 4lrl.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4LRL; Ligand: DGT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4lrl.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4LRL; Ligand: DGT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4lrl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4LRL; Ligand: DGT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4lrl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4LRL; 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: 12) in the query (biounit: 4lrl.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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