Receptor
PDB id Resolution Class Description Source Keywords
4J7H 1.69 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF EVAA, A 2,3-DEHYDRATASE IN COMPLEX WITH BENZENE AND DTDP-RHAMNOSE AMYCOLATOPSIS ORIENTALIS NUDIX HYDROLASE SUPERFAMILY DEHYDRATION BIOSYNTHETIC PROTE
Ref.: STRUCTURE OF EVAA: A PARADIGM FOR SUGAR 2,3-DEHYDRA BIOCHEMISTRY V. 52 2078 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:504;
B:503;
A:506;
B:504;
A:503;
A:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
TRH A:502;
B:502;
Valid;
Valid;
none;
none;
submit data
548.33 C16 H26 N2 O15 P2 C[C@H...
TLO A:501;
B:501;
Valid;
Valid;
none;
none;
submit data
478.284 C16 H20 N2 O11 P2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4J7H 1.69 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF EVAA, A 2,3-DEHYDRATASE IN COMPLEX WITH BENZENE AND DTDP-RHAMNOSE AMYCOLATOPSIS ORIENTALIS NUDIX HYDROLASE SUPERFAMILY DEHYDRATION BIOSYNTHETIC PROTE
Ref.: STRUCTURE OF EVAA: A PARADIGM FOR SUGAR 2,3-DEHYDRA BIOCHEMISTRY V. 52 2078 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4J7G - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
2 4J7H - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4J7G - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
2 4J7H - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4J7G - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
2 4J7H - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TRH; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 TRH 1 1
2 1JB 1 1
3 18T 1 1
4 T3Q 0.840909 0.973333
5 T3F 0.840909 0.973333
6 0FX 0.802198 0.973333
7 MMF 0.802198 0.973333
8 DAU 0.788889 0.972973
9 QDM 0.784946 0.935065
10 1YF 0.776596 0.986486
11 FNF 0.776596 0.986486
12 4TG 0.768421 0.986486
13 TDX 0.73913 0.986301
14 T46 0.734043 1
15 QUH 0.715686 0.973333
16 FUH 0.715686 0.973333
17 0N2 0.697917 0.960526
18 TTP 0.689655 0.932432
19 3R2 0.684211 0.96
20 TYD 0.682353 0.932432
21 3YN 0.653061 0.972973
22 DWN 0.653061 0.947368
23 JHZ 0.637255 0.923077
24 AKM 0.637255 0.924051
25 TLO 0.625 0.933333
26 TMP 0.623529 0.918919
27 7SG 0.608333 0.878049
28 TQP 0.608333 0.878049
29 T4K 0.603306 0.890244
30 T5K 0.603306 0.890244
31 9RC 0.585859 0.821429
32 TTP MG 0.557895 0.905405
33 TBD 0.526316 0.896104
34 AWU 0.519608 0.891892
35 T5A 0.516949 0.855422
36 0DN 0.5 0.8
37 3DR DT DT DT DT DT 0.5 0.92
38 LLT 0.494118 0.837838
39 THM 0.494118 0.837838
40 UFP 0.48913 0.846154
41 AZD 0.480392 0.85
42 ATY 0.475248 0.933333
43 THP 0.473684 0.905405
44 5HU 0.468085 0.906667
45 T3P 0.456522 0.88
46 BRU 0.452632 0.846154
47 TPE 0.45045 0.934211
48 DUT 0.45 0.891892
49 D3T 0.45 0.906667
50 ATM 0.45 0.8375
51 GDR 0.448276 0.724138
52 GFB 0.448276 0.724138
53 5IU 0.447917 0.846154
54 NYM 0.447917 0.894737
55 FDM 0.447917 0.858974
56 TXS 0.442105 0.759494
57 DUD 0.438776 0.891892
58 4TA 0.433071 0.821429
59 T3S 0.43299 0.782051
60 DT ME6 DT 0.430894 0.884615
61 BVP 0.421569 0.881579
62 ABT 0.414414 0.829268
63 2DT 0.410526 0.893333
64 UGB 0.40708 0.878378
65 UGA 0.40708 0.878378
Ligand no: 2; Ligand: TLO; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 TLO 1 1
2 TPE 0.725275 0.946667
3 TTP 0.722892 0.945205
4 TYD 0.716049 0.945205
5 TMP 0.654321 0.931507
6 9RC 0.645161 0.876543
7 T3Q 0.628866 0.909091
8 T3F 0.628866 0.909091
9 18T 0.625 0.933333
10 3R2 0.625 0.921053
11 TDX 0.625 0.945946
12 1JB 0.625 0.933333
13 TRH 0.625 0.933333
14 DAU 0.618557 0.933333
15 DWN 0.612245 0.909091
16 3YN 0.612245 0.933333
17 T46 0.606061 0.933333
18 0N2 0.606061 0.897436
19 0FX 0.6 0.909091
20 MMF 0.6 0.909091
21 QDM 0.588235 0.897436
22 1YF 0.582524 0.921053
23 JHZ 0.582524 0.886076
24 FNF 0.582524 0.921053
25 AKM 0.582524 0.864198
26 TTP MG 0.582418 0.917808
27 4TG 0.576923 0.921053
28 FUH 0.554545 0.909091
29 QUH 0.554545 0.909091
30 TBD 0.549451 0.907895
31 T5A 0.521739 0.865854
32 THM 0.518519 0.849315
33 LLT 0.518519 0.849315
34 ATY 0.510417 0.894737
35 0DN 0.506024 0.810811
36 UFP 0.494382 0.857143
37 UPP 0.49 0.878378
38 AZD 0.484848 0.860759
39 T3S 0.483516 0.792208
40 5IU 0.483516 0.857143
41 FDM 0.483516 0.87013
42 TXS 0.477778 0.769231
43 T3P 0.477273 0.891892
44 5HU 0.472527 0.918919
45 BRU 0.472527 0.857143
46 NYM 0.467391 0.906667
47 TQP 0.465116 0.888889
48 7SG 0.465116 0.888889
49 3DR DT DT DT DT DT 0.464286 0.906667
50 THP 0.462366 0.917808
51 T5K 0.461538 0.878049
52 T4K 0.461538 0.878049
53 D3T 0.453608 0.918919
54 DUT 0.453608 0.90411
55 ATM 0.453608 0.848101
56 DUD 0.442105 0.90411
57 BVP 0.438776 0.893333
58 4TA 0.435484 0.831325
59 DT ME6 DT 0.433333 0.871795
60 ABT 0.416667 0.839506
61 DCP 0.415842 0.844156
62 2DT 0.413043 0.905405
63 YYY 0.40404 0.844156
64 ADS THS THS THS 0.4 0.781609
Similar Ligands (3D)
Ligand no: 1; Ligand: TRH; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: TLO; Similar ligands found: 2
No: Ligand Similarity coefficient
1 UDX 0.8661
2 CTP 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4J7H; Ligand: TLO; 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: 4j7h.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4J7H; Ligand: TLO; 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: 4j7h.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4J7H; Ligand: TRH; 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: 4j7h.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4J7H; Ligand: TRH; 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: 4j7h.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4J7H; Ligand: TRH; 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: 4j7h.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4J7H; Ligand: TLO; 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: 4j7h.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4J7H; Ligand: TLO; 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: 4j7h.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4J7H; Ligand: TRH; 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: 4j7h.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4J7H; Ligand: TRH; 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: 4j7h.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4J7H; Ligand: TLO; 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: 4j7h.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4J7H; Ligand: TRH; 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: 4j7h.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4J7H; Ligand: TRH; 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: 4j7h.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 4J7H; Ligand: TLO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 4j7h.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 4J7H; Ligand: TLO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 4j7h.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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