Receptor
PDB id Resolution Class Description Source Keywords
3FRK 2.15 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF QDTB FROM T. THERMOSACCHAROLYTICUM IN COMPLEX WITH A PLP:TDP-3-AMINOQUINOVOSE ALDIMINE THERMOANAEROBACTERIUM THERMOSACCHAROLYTICUM AMINOTRANSFERASE SUGAR-MODIFICATION NATURAL PORDUCT
Ref.: STRUCTURAL ANALYSIS OF QDTB, AN AMINOTRANSFERASE REQUIRED FOR THE BIOSYNTHESIS OF DTDP-3-ACETAMIDO-3,6-DIDEOXY-ALPHA-D-GLUCOSE. BIOCHEMISTRY V. 48 1553 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TQP A:374;
B:374;
Valid;
Valid;
none;
none;
submit data
776.471 C24 H35 N4 O19 P3 Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FRK 2.15 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF QDTB FROM T. THERMOSACCHAROLYTICUM IN COMPLEX WITH A PLP:TDP-3-AMINOQUINOVOSE ALDIMINE THERMOANAEROBACTERIUM THERMOSACCHAROLYTICUM AMINOTRANSFERASE SUGAR-MODIFICATION NATURAL PORDUCT
Ref.: STRUCTURAL ANALYSIS OF QDTB, AN AMINOTRANSFERASE REQUIRED FOR THE BIOSYNTHESIS OF DTDP-3-ACETAMIDO-3,6-DIDEOXY-ALPHA-D-GLUCOSE. BIOCHEMISTRY V. 48 1553 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3FRK - TQP C24 H35 N4 O19 P3 Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3FRK - TQP C24 H35 N4 O19 P3 Cc1c(c(c(c....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 5U21 - TQP C24 H35 N4 O19 P3 Cc1c(c(c(c....
2 5U23 - TQP C24 H35 N4 O19 P3 Cc1c(c(c(c....
3 5U24 - 7SG C24 H35 N4 O19 P3 Cc1c(c(c(c....
4 1O61 - PLP C8 H10 N O6 P Cc1c(c(c(c....
5 3FRK - TQP C24 H35 N4 O19 P3 Cc1c(c(c(c....
6 3NU7 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
7 3NUB - UD0 C25 H34 N5 O22 P3 Cc1c(c(c(c....
8 3BN1 - AKG C5 H6 O5 C(CC(=O)O)....
9 3DR4 - G4M C24 H36 N7 O19 P3 Cc1c(c(c(c....
10 3DR7 - GPD C16 H26 N6 O13 P2 C[C@@H]1[C....
11 1MDZ - PLP C8 H10 N O6 P Cc1c(c(c(c....
12 2OGA - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TQP; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 7SG 1 1
2 TQP 1 1
3 T4K 0.830645 0.987805
4 T5K 0.830645 0.987805
5 1JB 0.608333 0.878049
6 TRH 0.608333 0.878049
7 18T 0.608333 0.878049
8 T3Q 0.598361 0.879518
9 T3F 0.598361 0.879518
10 MMF 0.58871 0.879518
11 FNF 0.587302 0.890244
12 1YF 0.587302 0.890244
13 QDM 0.579365 0.869048
14 4TG 0.570312 0.890244
15 0FX 0.563492 0.879518
16 DAU 0.552 0.855422
17 T46 0.543307 0.878049
18 QUH 0.540741 0.879518
19 FUH 0.540741 0.879518
20 TDX 0.531746 0.865854
21 3R2 0.519685 0.845238
22 0N2 0.51938 0.869048
23 4RA 0.512987 0.914634
24 TTP 0.512605 0.864198
25 TYD 0.504274 0.864198
26 3YN 0.5 0.878049
27 AKM 0.492537 0.860465
28 DWN 0.48855 0.879518
29 O1G 0.483871 0.707317
30 JHZ 0.481481 0.858824
31 UD0 0.477987 0.903614
32 TMP 0.474138 0.851852
33 TLO 0.465116 0.888889
34 T5A 0.422819 0.840909
35 TBD 0.401575 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FRK; Ligand: TQP; Similar sites found: 69
This union binding pocket(no: 1) in the query (biounit: 3frk.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZRR PXG 0.0009358 0.45265 2.14477
2 1VJO PLP 0.002426 0.44591 2.14477
3 4ZSY RW2 0.002092 0.43352 2.14477
4 5G4J EXT 0.003708 0.42959 2.14477
5 3B1E P1T 0.02042 0.40532 2.14477
6 1LC8 33P 0.00295 0.41168 2.1978
7 1WB4 SXX 0.01669 0.42561 2.3569
8 1DJ9 KAM 0.002275 0.44724 2.41287
9 2Y4S BCD 0.0137 0.42562 2.41287
10 2CJH AKG 0.0025 0.4453 2.68097
11 3PD6 PMP 0.0001228 0.52518 2.94906
12 3PDB PMP 0.0001557 0.51373 2.94906
13 2X5F PLP 0.006476 0.43797 2.94906
14 2R2N PMP 0.0008428 0.47748 3.21716
15 4ZM4 PLP 0.0008293 0.47276 3.21716
16 4ZM4 P3B 0.009068 0.40874 3.21716
17 3TTM PUT 0.0452 0.40347 3.46821
18 4JE5 PMP 0.01213 0.42412 3.48525
19 4JE5 PLP 0.0144 0.42032 3.48525
20 5KGS 6SR 0.004708 0.40679 3.48525
21 3CQ5 PMP 0.008265 0.44184 3.52304
22 1FC4 AKB PLP 0.005219 0.42284 4.02145
23 2TPL HPP 0.002559 0.41702 4.02145
24 4E3Q PMP 0.0002987 0.50564 4.28954
25 4UOX PLP 0.0006291 0.48376 4.28954
26 4UHO PLP 0.001447 0.48216 4.28954
27 4UOX PUT 0.00434 0.43395 4.28954
28 1JS3 PLP 142 0.005837 0.42063 4.28954
29 4UOX PLP PUT 0.007942 0.41794 4.28954
30 3ITJ CIT 0.01225 0.41824 4.43787
31 5IWQ PLP 0.005293 0.43799 4.55764
32 1SFF IK2 0.002408 0.4344 4.55764
33 3EI9 PL6 0.002136 0.4264 4.86111
34 4ZYB 4SQ 0.03149 0.40667 5.22388
35 5DNC ASN 0.03659 0.40323 5.63003
36 4FL0 PLP 0.001413 0.46638 5.70175
37 4AOA IK2 0.001252 0.45951 6.16622
38 4L80 OXL 0.01168 0.43186 6.6092
39 1UU1 PMP HSA 0.007674 0.40887 6.86567
40 2Z9V PXM 0.0001065 0.54243 7.23861
41 4BA5 PXG 0.0003717 0.48445 7.5067
42 2OAT PFM 0.006189 0.42297 7.5067
43 2FYF PLP 0.005969 0.44441 9.91957
44 4R5Z PMP 0.0052 0.41314 10.0817
45 2GMP NAG MAN 0.04827 0.40014 10.3175
46 5FJJ MAN 0.0211 0.40433 12.0643
47 2V5K OXM 0.0064 0.45643 12.892
48 5X2Z 3LM 0.00122 0.4004 13.1367
49 1M32 PLP 0.01194 0.43414 13.388
50 4IY7 KOU 0.002136 0.43671 13.4048
51 4IYO 0JO 0.002391 0.43453 13.4048
52 4IY7 0JO 0.002483 0.4338 13.4048
53 1E5F PLP 0.0005618 0.47597 13.6729
54 1Q19 SSC 0.01413 0.43265 13.6729
55 1GDE GLU PLP 0.005812 0.42071 13.6729
56 1XI9 PLP 0.01984 0.41721 13.941
57 2R5E QLP 0.005918 0.41701 14.4772
58 3I7V ATP 0.01793 0.42375 14.9254
59 2ZC0 PMP 0.0003948 0.47835 15.0134
60 1ELU CSS 0.004997 0.41701 15.5496
61 1GCK ASP PLP 0.002569 0.43314 16.8901
62 5W71 9YM 0.00000004125 0.59924 41.2869
63 5W71 PLP 0.00000000006588 0.57691 41.2869
64 5K8B PDG 0.000000001064 0.58155 41.555
65 3B8X G4M 0.000000002625 0.60037 42.0912
66 4ZAH T5K 0.000000008827 0.62493 45.5764
67 2PO3 T4K 0.0000000003495 0.63111 46.9169
68 2FNU PMP UD1 0.000000000299 0.61634 47.185
69 1O69 X04 0.000002192 0.43251 49.5979
Pocket No.: 2; Query (leader) PDB : 3FRK; Ligand: TQP; 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: 3frk.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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