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 1256 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 1068 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 922 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 3YN 0.683673 0.972973
13 DWN 0.683673 0.947368
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 T5K 0.551181 0.890244
28 T4K 0.551181 0.890244
29 7SG 0.543307 0.878049
30 TQP 0.543307 0.878049
31 TBD 0.525773 0.896104
32 T5A 0.504132 0.855422
33 DT DT PST 0.491071 0.896104
34 DT DT DT DT DT 0.490909 0.933333
35 0DN 0.483146 0.8
36 THM 0.477273 0.837838
37 LLT 0.477273 0.837838
38 AZD 0.466667 0.85
39 ATY 0.461538 0.933333
40 UFP 0.458333 0.846154
41 5IU 0.44898 0.846154
42 THP 0.444444 0.905405
43 T3P 0.442105 0.88
44 5HU 0.438776 0.906667
45 BRU 0.438776 0.846154
46 TPE 0.438596 0.934211
47 DUT 0.436893 0.891892
48 ATM 0.436893 0.8375
49 FDM 0.434343 0.858974
50 NYM 0.434343 0.894737
51 4TA 0.434109 0.821429
52 DT ME6 DT 0.432 0.884615
53 TXS 0.428571 0.759494
54 DUD 0.425743 0.891892
55 D3T 0.423077 0.906667
56 T3S 0.42 0.782051
57 DT DT DT 0.416667 0.893333
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: 35
This union binding pocket(no: 1) in the query (biounit: 4zu5.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SAO NKN 0.003637 0.42892 None
2 4RFR RHN 0.002987 0.40781 None
3 4QM9 CYS 0.004338 0.43598 1.38889
4 3WV6 GAL BGC 0.002368 0.45027 4.16667
5 3WV6 GAL GLC 0.01772 0.40317 4.16667
6 2XOM GAL GAL GAL 0.002862 0.4337 4.86111
7 4BPZ GLC BGC BGC 0.005718 0.42422 4.86111
8 5HV0 AKG 0.007074 0.40682 4.86111
9 2XUM OGA 0.001145 0.46555 5.55556
10 3N9Q OGA 0.01004 0.41876 5.55556
11 3N9O OGA 0.01012 0.41864 5.55556
12 3N9P OGA 0.01171 0.41528 5.55556
13 3AVR OGA 0.01574 0.40833 5.55556
14 3HAV ATP 0.007585 0.426 6.25
15 1DZT TPE 0.006622 0.42453 6.25
16 5NFB 8VT 0.01305 0.40921 6.25
17 5TFZ 7BC 0.003135 0.43699 6.94444
18 3B00 16A 0.004919 0.42267 6.94444
19 5I0U DCY 0.004527 0.42439 7.63889
20 5FLJ QUE 0.001459 0.40806 7.63889
21 5FWJ MMK 0.01757 0.40028 7.63889
22 4GJY OGA 0.001271 0.46337 8.33333
23 1OI6 TMP 0.00306 0.43048 8.33333
24 1P0Z FLC 0.002831 0.44824 9.16031
25 5JSP DQY 0.005076 0.43332 9.72222
26 3MPB FRU 0.001476 0.43773 10.4167
27 2D6M LBT 0.003514 0.42753 10.4167
28 1NYW DAU 0.0001195 0.46698 11.8056
29 5OO5 UUA 0.001173 0.43762 12.9032
30 2IXC TRH 0.0004781 0.43015 13.1944
31 1LRH NLA 0.00154 0.44671 17.3611
32 4HN1 TYD 0.00006567 0.51194 20.1389
33 2GC0 PAN 0.0002744 0.4581 20.8333
34 1J3R 6PG 0.0005272 0.46888 22.9167
35 1N5S ADL 0.004491 0.41177 24.1071
Pocket No.: 2; Query (leader) PDB : 4ZU5; Ligand: THM; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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