Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
THM B:202;
A:201;
Valid;
Valid;
none;
none;
submit data
242.229 C10 H14 N2 O5 CC1=C...
PXN B:201;
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: THM; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 THM 1 1
2 LLT 1 1
3 0DN 0.777778 0.923077
4 TXS 0.704918 0.869565
5 TMP 0.693548 0.859155
6 T3S 0.68254 0.869565
7 TYD 0.641791 0.873239
8 ID2 0.637931 0.910448
9 T3P 0.629032 0.84507
10 TBD 0.623188 0.837838
11 AZZ 0.609375 0.857143
12 TTP 0.605634 0.873239
13 BVD 0.587302 0.953846
14 BTD 0.550725 0.873239
15 3DT 0.540984 0.953846
16 FDM 0.536232 0.8
17 NYM 0.536232 0.835616
18 THP 0.528571 0.84507
19 WMJ 0.525 0.78481
20 DAU 0.52381 0.863014
21 TLO 0.518519 0.849315
22 ATM 0.513514 0.779221
23 DUR 0.508197 0.952381
24 0TT 0.506494 0.926471
25 DT DT DT 0.5 0.833333
26 3YN 0.5 0.837838
27 3R2 0.494118 0.826667
28 TDX 0.494118 0.849315
29 18T 0.494118 0.837838
30 1JB 0.494118 0.837838
31 TRH 0.494118 0.837838
32 MCY 0.492308 0.925373
33 74W 0.488636 0.775
34 74X 0.488636 0.775
35 DT DT DT DT DT 0.488372 0.824324
36 ATY 0.487179 0.824324
37 T3F 0.482759 0.815789
38 T3Q 0.482759 0.815789
39 DWN 0.482759 0.815789
40 5HU 0.478873 0.873239
41 T46 0.477273 0.837838
42 0N2 0.477273 0.805195
43 AZD 0.475 0.792208
44 DT DT PST 0.47191 0.813333
45 MMF 0.47191 0.815789
46 0FX 0.47191 0.815789
47 UFP 0.464789 0.786667
48 2DT 0.463768 0.833333
49 QDM 0.461538 0.805195
50 BRU 0.458333 0.786667
51 AKM 0.456522 0.775
52 FNF 0.456522 0.826667
53 1YF 0.456522 0.826667
54 JHZ 0.456522 0.794872
55 5IU 0.452055 0.786667
56 4TG 0.451613 0.826667
57 BVP 0.435897 0.821918
58 T5A 0.431373 0.756098
59 TMC 0.426471 0.882353
60 ABT 0.425287 0.772152
61 DCZ 0.424242 0.880597
62 LDC 0.424242 0.880597
63 QUH 0.42 0.815789
64 FUH 0.42 0.815789
65 4TA 0.419048 0.743902
66 D3T 0.417722 0.847222
67 DT ME6 DT 0.415842 0.802632
68 5MD 0.411765 0.953125
69 ADS THS THS THS 0.411215 0.746988
70 DPB 0.407407 0.783784
71 TPE 0.406593 0.802632
72 B86 0.405797 0.84507
73 5BT 0.405797 0.84507
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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