Receptor
PDB id Resolution Class Description Source Keywords
4J7G 1.7 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF EVAA, A 2,3-DEHYDRATASE IN COMPLEX WITH FUCOSE 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
1JB A:502;
B:502;
Valid;
Valid;
none;
none;
submit data
548.33 C16 H26 N2 O15 P2 C[C@@...
TRH B:501;
A:501;
Valid;
Valid;
none;
none;
submit data
548.33 C16 H26 N2 O15 P2 C[C@H...
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: 1JB; 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: 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
Similar Ligands (3D)
Ligand no: 1; Ligand: 1JB; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: TRH; Similar ligands found: 0
No: Ligand Similarity coefficient
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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