Receptor
PDB id Resolution Class Description Source Keywords
1DZT 2.2 Å EC: 5.1.3.13 RMLC FROM SALMONELLA TYPHIMURIUM SALMONELLA TYPHIMURIUM ISOMERASE 35 HEXULOSE EPIMERASE
Ref.: RMLC, THE THIRD ENZYME OF DTDP-L-RHAMNOSE PATHWAY, IS A NEW CLASS OF EPIMERASE. NAT.STRUCT.BIOL. V. 7 398 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATY B:1000;
Valid;
none;
submit data
444.225 C12 H18 N2 O12 P2 CC1=C...
GOL A:203;
A:204;
B:201;
B:202;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:301;
B:302;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
TPE A:1000;
Valid;
none;
submit data
520.321 C18 H22 N2 O12 P2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DZT 2.2 Å EC: 5.1.3.13 RMLC FROM SALMONELLA TYPHIMURIUM SALMONELLA TYPHIMURIUM ISOMERASE 35 HEXULOSE EPIMERASE
Ref.: RMLC, THE THIRD ENZYME OF DTDP-L-RHAMNOSE PATHWAY, IS A NEW CLASS OF EPIMERASE. NAT.STRUCT.BIOL. V. 7 398 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1DZT - TPE C18 H22 N2 O12 P2 CC1=CN(C(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1DZT - TPE C18 H22 N2 O12 P2 CC1=CN(C(=....
2 2IXI Ka = 1320 M^-1 TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
3 2IXH Ka = 11600 M^-1 TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1DZT - TPE C18 H22 N2 O12 P2 CC1=CN(C(=....
2 2IXI Ka = 1320 M^-1 TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
3 2IXH Ka = 11600 M^-1 TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
4 1EPZ - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 5BUV - CYT C4 H5 N3 O C1=C(NC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ATY; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 ATY 1 1
2 TPE 0.744186 0.946667
3 TYD 0.670886 0.945205
4 AZD 0.609195 0.884615
5 TTP 0.6 0.945205
6 THP 0.592593 0.944444
7 T3P 0.556962 0.917808
8 TMP 0.548781 0.931507
9 FDM 0.542169 0.894737
10 NYM 0.52381 0.906667
11 DT DT DT 0.510417 0.893333
12 TLO 0.510417 0.894737
13 D3T 0.505618 0.945205
14 9RC 0.489796 0.788235
15 ABT 0.489796 0.8625
16 TTP MG 0.48913 0.891892
17 ATM 0.488889 0.871795
18 THM 0.487179 0.824324
19 LLT 0.487179 0.824324
20 DAU 0.485149 0.907895
21 DT DT DT DT DT 0.485149 0.92
22 DT DT PST 0.475728 0.848101
23 3R2 0.475248 0.921053
24 1JB 0.475248 0.933333
25 TDX 0.475248 0.92
26 18T 0.475248 0.933333
27 TRH 0.475248 0.933333
28 0DN 0.475 0.786667
29 TBD 0.472527 0.907895
30 D4D 0.47191 0.902778
31 T3Q 0.466019 0.909091
32 3YN 0.466019 0.959459
33 T3F 0.466019 0.909091
34 DWN 0.466019 0.934211
35 2DT 0.464286 0.931507
36 0N2 0.461538 0.922078
37 T46 0.461538 0.933333
38 1YF 0.457944 0.921053
39 AKM 0.457944 0.911392
40 JHZ 0.457944 0.910256
41 FNF 0.457944 0.921053
42 0FX 0.457143 0.909091
43 MMF 0.457143 0.909091
44 QDM 0.448598 0.897436
45 4TG 0.440367 0.921053
46 QUH 0.438596 0.909091
47 FUH 0.438596 0.909091
48 AZZ 0.436782 0.759494
49 T5A 0.435897 0.8
50 DC DC DT DG 0.435185 0.820513
51 DUD 0.428571 0.90411
52 DT ME6 DT 0.422414 0.848101
53 D4T 0.421053 0.902778
54 DT DC 0.421053 0.8125
55 PAX 0.417323 0.809524
56 TXS 0.41573 0.746835
57 T3S 0.406593 0.746835
58 UFP 0.4 0.857143
Ligand no: 2; Ligand: TPE; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 TPE 1 1
2 ATY 0.744186 0.946667
3 TLO 0.725275 0.946667
4 TTP 0.510204 0.894737
5 THP 0.5 0.893333
6 TYD 0.5 0.894737
7 T3P 0.483516 0.868421
8 9RC 0.476636 0.833333
9 FDM 0.473684 0.848101
10 TMP 0.463158 0.881579
11 AZD 0.461538 0.839506
12 T3Q 0.455357 0.910256
13 T3F 0.455357 0.910256
14 UPP 0.45283 0.855263
15 18T 0.45045 0.934211
16 TRH 0.45045 0.934211
17 3R2 0.45045 0.922078
18 TDX 0.45045 0.921053
19 1JB 0.45045 0.934211
20 DAU 0.446429 0.909091
21 NYM 0.443299 0.858974
22 3YN 0.442478 0.96
23 DWN 0.442478 0.935065
24 DT DT DT 0.440367 0.894737
25 0N2 0.438596 0.923077
26 T46 0.438596 0.934211
27 JHZ 0.435897 0.911392
28 FNF 0.435897 0.922078
29 AKM 0.435897 0.888889
30 1YF 0.435897 0.922078
31 MMF 0.434783 0.910256
32 0FX 0.434783 0.910256
33 D3T 0.431373 0.894737
34 QUH 0.430894 0.910256
35 FUH 0.430894 0.910256
36 QDM 0.42735 0.898734
37 DT DT DT DT DT 0.421053 0.896104
38 4TG 0.420168 0.922078
39 TTP MG 0.419048 0.868421
40 ATM 0.417476 0.82716
41 DT DT PST 0.413793 0.85
42 0DN 0.413043 0.766234
43 THM 0.406593 0.802632
44 LLT 0.406593 0.802632
45 T5A 0.40625 0.823529
46 TBD 0.403846 0.860759
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DZT; Ligand: ATY; 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: 1dzt.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1DZT; Ligand: TPE; 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: 1dzt.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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