Receptor
PDB id Resolution Class Description Source Keywords
4O9E 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF QDTA, A SUGAR 3,4-KETOISEMERASE FROM THERMOANAEROBACTERIUM THERMOSACCHAROLYTICUM IN COMPLEX WITH 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
TYD B:201;
A:201;
Valid;
Valid;
none;
none;
submit data
402.188 C10 H16 N2 O11 P2 CC1=C...
4TD B:202;
Invalid;
none;
submit data
368.463 C17 H36 O8 C[C@H...
TDR A:202;
Valid;
none;
submit data
126.113 C5 H6 N2 O2 CC1=C...
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: TYD; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 TYD 1 1
2 TTP 0.884058 1
3 TMP 0.80597 0.985714
4 TLO 0.716049 0.945205
5 DAU 0.694118 0.932432
6 18T 0.682353 0.932432
7 TDX 0.682353 0.945205
8 3R2 0.682353 0.92
9 1JB 0.682353 0.932432
10 TRH 0.682353 0.932432
11 ATY 0.670886 0.945205
12 3YN 0.666667 0.932432
13 DWN 0.666667 0.907895
14 T3F 0.666667 0.907895
15 T3Q 0.666667 0.907895
16 TBD 0.662338 0.958904
17 0N2 0.659091 0.896104
18 T46 0.659091 0.932432
19 AZD 0.654321 0.907895
20 MMF 0.651685 0.907895
21 0FX 0.651685 0.907895
22 LLT 0.641791 0.873239
23 THM 0.641791 0.873239
24 QDM 0.637363 0.896104
25 AKM 0.630435 0.886076
26 FNF 0.630435 0.92
27 JHZ 0.630435 0.884615
28 1YF 0.630435 0.92
29 4TG 0.623656 0.92
30 DUD 0.61039 0.957143
31 0DN 0.6 0.833333
32 UFP 0.6 0.905405
33 DT DT DT DT DT 0.582418 0.945205
34 QUH 0.58 0.907895
35 FUH 0.58 0.907895
36 T5A 0.572816 0.841463
37 5HU 0.571429 0.971831
38 BRU 0.571429 0.905405
39 FDM 0.564103 0.918919
40 NYM 0.564103 0.958333
41 5IU 0.564103 0.905405
42 DT DT PST 0.56383 0.881579
43 T3P 0.56 0.943662
44 THP 0.556962 0.971429
45 ATM 0.542169 0.894737
46 D3T 0.542169 0.971831
47 DUT 0.542169 0.957143
48 TXS 0.538462 0.789474
49 YYY 0.536585 0.891892
50 T3S 0.525 0.789474
51 BVP 0.52381 0.944444
52 ABT 0.521739 0.884615
53 DT DT DT 0.511364 0.878378
54 D4D 0.506024 0.928571
55 7SG 0.504274 0.864198
56 TQP 0.504274 0.864198
57 T5K 0.5 0.853659
58 TPE 0.5 0.894737
59 DT ME6 DT 0.5 0.87013
60 T4K 0.5 0.853659
61 2DT 0.5 0.957747
62 4TA 0.486486 0.807229
63 DCP 0.477273 0.891892
64 8DD 0.473118 0.8125
65 AZZ 0.469136 0.779221
66 UMP 0.469136 0.942857
67 DU 0.469136 0.942857
68 8GD 0.467391 0.829268
69 WMJ 0.452632 0.761905
70 D4T 0.449438 0.928571
71 DUP 0.449438 0.930556
72 6U4 0.447917 0.848101
73 DDN 0.439024 0.942857
74 3DT 0.428571 0.835616
75 UC5 0.425287 0.943662
76 ID2 0.423077 0.8
77 DT MA7 DT 0.420635 0.797619
78 8DG 0.418367 0.829268
79 DUN 0.41573 0.930556
80 DUT MG 0.413043 0.864865
81 5GW 0.410526 0.878378
82 DC 0.406977 0.878378
83 DCM 0.406977 0.878378
84 DT DC 0.405405 0.833333
85 ADS THS THS THS 0.403361 0.767442
86 74W 0.4 0.732558
87 D4M 0.4 0.914286
88 74X 0.4 0.732558
Ligand no: 2; Ligand: TDR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 TDR 1 1
2 IUR 0.483871 0.860465
3 WBU 0.451613 0.840909
4 URF 0.451613 0.860465
5 5UC 0.4375 0.860465
6 FYU 0.4 0.95
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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