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 29 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 21 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 (2D)
Ligand no: 1; Ligand: ATY; Similar ligands found: 54
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 TLO 0.510417 0.894737
12 D3T 0.505618 0.945205
13 9RC 0.489796 0.788235
14 ABT 0.489796 0.8625
15 TTP MG 0.48913 0.891892
16 ATM 0.488889 0.871795
17 LLT 0.487179 0.824324
18 THM 0.487179 0.824324
19 DAU 0.485149 0.907895
20 1JB 0.475248 0.933333
21 18T 0.475248 0.933333
22 3R2 0.475248 0.921053
23 TRH 0.475248 0.933333
24 TDX 0.475248 0.92
25 0DN 0.475 0.786667
26 TBD 0.472527 0.907895
27 D4D 0.47191 0.902778
28 DWN 0.466019 0.934211
29 3YN 0.466019 0.959459
30 T3Q 0.466019 0.909091
31 T3F 0.466019 0.909091
32 2DT 0.464286 0.931507
33 0N2 0.461538 0.922078
34 T46 0.461538 0.933333
35 FNF 0.457944 0.921053
36 JHZ 0.457944 0.910256
37 AKM 0.457944 0.911392
38 1YF 0.457944 0.921053
39 MMF 0.457143 0.909091
40 0FX 0.457143 0.909091
41 3DR DT DT DT DT DT 0.453704 0.881579
42 QDM 0.448598 0.897436
43 4TG 0.440367 0.921053
44 QUH 0.438596 0.909091
45 FUH 0.438596 0.909091
46 AZZ 0.436782 0.759494
47 T5A 0.435897 0.8
48 DUD 0.428571 0.90411
49 DT ME6 DT 0.422414 0.848101
50 D4T 0.421053 0.902778
51 PAX 0.417323 0.809524
52 TXS 0.41573 0.746835
53 T3S 0.406593 0.746835
54 UFP 0.4 0.857143
Ligand no: 2; Ligand: TPE; Similar ligands found: 43
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 TYD 0.5 0.894737
6 THP 0.5 0.893333
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 T3F 0.455357 0.910256
13 T3Q 0.455357 0.910256
14 UPP 0.45283 0.855263
15 1JB 0.45045 0.934211
16 TDX 0.45045 0.921053
17 18T 0.45045 0.934211
18 TRH 0.45045 0.934211
19 3R2 0.45045 0.922078
20 DAU 0.446429 0.909091
21 NYM 0.443299 0.858974
22 DWN 0.442478 0.935065
23 3YN 0.442478 0.96
24 0N2 0.438596 0.923077
25 T46 0.438596 0.934211
26 JHZ 0.435897 0.911392
27 FNF 0.435897 0.922078
28 AKM 0.435897 0.888889
29 1YF 0.435897 0.922078
30 MMF 0.434783 0.910256
31 0FX 0.434783 0.910256
32 D3T 0.431373 0.894737
33 FUH 0.430894 0.910256
34 QUH 0.430894 0.910256
35 QDM 0.42735 0.898734
36 4TG 0.420168 0.922078
37 TTP MG 0.419048 0.868421
38 ATM 0.417476 0.82716
39 0DN 0.413043 0.766234
40 LLT 0.406593 0.802632
41 THM 0.406593 0.802632
42 T5A 0.40625 0.823529
43 TBD 0.403846 0.860759
Similar Ligands (3D)
Ligand no: 1; Ligand: ATY; Similar ligands found: 2
No: Ligand Similarity coefficient
1 UDP 0.8691
2 GDP 0.8684
Ligand no: 2; Ligand: TPE; 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 : 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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