Receptor
PDB id Resolution Class Description Source Keywords
4O9G 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE H51N MUTANT OF THE 3,4-KETOISOMERAS FROM THERMOANAEROBACTERIUM THERMOSACCHAROLYTICUM IN COMPLEX4 -KETO-6-DEOXYGLUCOSE THERMOANAEROBACTERIUM THERMOSACCHAROLYORGANISM_TAXID: 1517 CUPIN 34-KETOISOMERASE TDP-SUGAR BINDING ISOMERASE
Ref.: THE MOLECULAR ARCHITECTURE OF QDTA, A SUGAR 3,4-KETOISOMERASE FROM THERMOANAEROBACTERIUM THERMOSACCHAROLYTICUM. PROTEIN SCI. V. 23 683 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
T46 A:201;
B:201;
Valid;
Valid;
none;
none;
submit data
546.314 C16 H24 N2 O15 P2 C[C@@...
EDO B:202;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
4TD B:203;
Invalid;
none;
submit data
368.463 C17 H36 O8 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZU5 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE QDTA 3,4-KETOISOMERASE FROM THERMOANAEROBACTERIUM THERMOSACCHAROLYTICUM, APO FORM THERMOANAEROBACTERIUM THERMOSACCHAROLYORGANISM_TAXID: 1517 CUPIN ISOMERASE 3 4-KETOISOMERASE
Ref.: BACTERIAL SUGAR 3,4-KETOISOMERASES: STRUCTURAL INSI PRODUCT STEREOCHEMISTRY. BIOCHEMISTRY V. 54 4495 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4O9G - T46 C16 H24 N2 O15 P2 C[C@@H]1C(....
2 4ZU7 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
3 4O9E - TDR C5 H6 N2 O2 CC1=CNC(=O....
4 4ZU5 - THM C10 H14 N2 O5 CC1=CN(C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4O9G - T46 C16 H24 N2 O15 P2 C[C@@H]1C(....
2 4ZU7 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
3 4O9E - TDR C5 H6 N2 O2 CC1=CNC(=O....
4 4ZU5 - THM C10 H14 N2 O5 CC1=CN(C(=....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4ZU4 - 4TG C17 H27 N3 O15 P2 C[C@@H]1[C....
2 2PA7 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
3 2PAM - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
4 2PAK - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 2PAE - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
6 5TPU - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
7 4O9G - T46 C16 H24 N2 O15 P2 C[C@@H]1C(....
8 4ZU7 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
9 4O9E - TDR C5 H6 N2 O2 CC1=CNC(=O....
10 4ZU5 - THM C10 H14 N2 O5 CC1=CN(C(=....
11 5TPV - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: T46; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 T46 1 1
2 1JB 0.734043 1
3 TRH 0.734043 1
4 18T 0.734043 1
5 T3Q 0.71875 0.973333
6 T3F 0.71875 0.973333
7 DAU 0.708333 0.972973
8 0FX 0.704082 0.973333
9 MMF 0.704082 0.973333
10 TDX 0.697917 0.986301
11 QDM 0.69 0.935065
12 DWN 0.683673 0.947368
13 3YN 0.683673 0.972973
14 FNF 0.683168 0.986486
15 1YF 0.683168 0.986486
16 4TG 0.676471 0.986486
17 TTP 0.666667 0.932432
18 3R2 0.663265 0.96
19 0N2 0.66 0.960526
20 TYD 0.659091 0.932432
21 JHZ 0.634615 0.923077
22 QUH 0.633027 0.973333
23 FUH 0.633027 0.973333
24 TLO 0.606061 0.933333
25 AKM 0.603774 0.924051
26 TMP 0.602273 0.918919
27 T4K 0.551181 0.890244
28 T5K 0.551181 0.890244
29 TQP 0.543307 0.878049
30 7SG 0.543307 0.878049
31 TBD 0.525773 0.896104
32 DT DT DT 0.514286 0.932432
33 T5A 0.504132 0.855422
34 DT DT PST 0.495495 0.884615
35 DT DT DT DT DT 0.490909 0.933333
36 0DN 0.483146 0.8
37 LLT 0.477273 0.837838
38 THM 0.477273 0.837838
39 AZD 0.466667 0.85
40 ATY 0.461538 0.933333
41 UFP 0.458333 0.846154
42 5IU 0.44898 0.846154
43 THP 0.444444 0.905405
44 T3P 0.442105 0.88
45 BRU 0.438776 0.846154
46 5HU 0.438776 0.906667
47 TPE 0.438596 0.934211
48 ATM 0.436893 0.8375
49 DUT 0.436893 0.891892
50 FDM 0.434343 0.858974
51 NYM 0.434343 0.894737
52 4TA 0.434109 0.821429
53 DT ME6 DT 0.432 0.884615
54 TXS 0.428571 0.759494
55 DUD 0.425743 0.891892
56 D3T 0.423077 0.906667
57 T3S 0.42 0.782051
58 UD7 0.413223 0.905405
59 BVP 0.409524 0.881579
60 ABT 0.403509 0.829268
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZU5; Ligand: THM; 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: 4zu5.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZU5; Ligand: THM; 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: 4zu5.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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