Receptor
PDB id Resolution Class Description Source Keywords
4L50 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURES OF THE LSRR PROTEINS COMPLEXED WITH PHOSP AND ITS TWO DIFFERENT ANALOGS REVEAL DISTINCT MECHANISMS FOR ECOGNITION ESCHERICHIA COLI DNA TRANSCRIPTIONAL REGULATOR PHOSPHO-AI-2 BINDING DNA BINTRANSCRIPTION REGULATOR REMOVED HELIX-TURN-HELIX DOMAIN SFAMILY
Ref.: CRYSTAL STRUCTURES OF THE LSRR PROTEINS COMPLEXED W PHOSPHO-AI-2 AND TWO SIGNAL-INTERRUPTING ANALOGUES DISTINCT MECHANISMS FOR LIGAND RECOGNITION. J.AM.CHEM.SOC. V. 135 15526 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
D8X B:401;
A:501;
Valid;
Valid;
none;
none;
Kd = 0.88 uM
272.19 C8 H17 O8 P CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4L50 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURES OF THE LSRR PROTEINS COMPLEXED WITH PHOSP AND ITS TWO DIFFERENT ANALOGS REVEAL DISTINCT MECHANISMS FOR ECOGNITION ESCHERICHIA COLI DNA TRANSCRIPTIONAL REGULATOR PHOSPHO-AI-2 BINDING DNA BINTRANSCRIPTION REGULATOR REMOVED HELIX-TURN-HELIX DOMAIN SFAMILY
Ref.: CRYSTAL STRUCTURES OF THE LSRR PROTEINS COMPLEXED W PHOSPHO-AI-2 AND TWO SIGNAL-INTERRUPTING ANALOGUES DISTINCT MECHANISMS FOR LIGAND RECOGNITION. J.AM.CHEM.SOC. V. 135 15526 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 4L51 Kd = 995 uM HSX C5 H11 O8 P C([C@@H]1[....
2 4L4Z Kd = 2.1 uM D5X C5 H11 O8 P CC(=O)C([C....
3 4L50 Kd = 0.88 uM D8X C8 H17 O8 P CC(C)CC(=O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 4L51 Kd = 995 uM HSX C5 H11 O8 P C([C@@H]1[....
2 4L4Z Kd = 2.1 uM D5X C5 H11 O8 P CC(=O)C([C....
3 4L50 Kd = 0.88 uM D8X C8 H17 O8 P CC(C)CC(=O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 4L51 Kd = 995 uM HSX C5 H11 O8 P C([C@@H]1[....
2 4L4Z Kd = 2.1 uM D5X C5 H11 O8 P CC(=O)C([C....
3 4L50 Kd = 0.88 uM D8X C8 H17 O8 P CC(C)CC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: D8X; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 D8X 1 1
2 D5X 0.581395 0.846154
3 DXP 0.404255 0.820513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L50; Ligand: D8X; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 4l50.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2J9D ADP 0.009634 0.41211 None
2 5MW4 5JU 0.01934 0.41933 1.50376
3 1FS5 TLA 0.0001209 0.49297 1.8797
4 5FSY AR6 0.01527 0.40255 2.25564
5 2Q1W NAD 0.02939 0.40205 2.25564
6 3EWR APR 0.0195 0.40205 2.38095
7 2DXU BT5 0.01912 0.41027 2.55319
8 4A62 ANP 0.009429 0.41423 2.63158
9 2E5V FAD 0.03653 0.40922 2.63158
10 2ZGY GDP 0.01387 0.40106 2.63158
11 4IQY AR6 0.01648 0.40413 2.91667
12 2Z6I FMN 0.009335 0.41444 3.00752
13 1LK7 DER 0.00141 0.43852 3.05677
14 1NE7 AGP 0.0001894 0.48127 3.38346
15 5XDT GDP 0.01674 0.40809 3.38346
16 2RGH FAD 0.03525 0.40589 3.38346
17 5JKG 6LF 0.02999 0.40578 3.38346
18 5FJN BE2 0.0474 0.40327 3.38346
19 5FJN FAD 0.04269 0.40327 3.38346
20 2D24 XYS XYS 0.02611 0.40147 3.38346
21 4HA6 FAD 0.04049 0.40529 3.7594
22 3BW2 FMN 0.02137 0.40667 4.13534
23 5LAU AR6 0.02103 0.40045 4.51128
24 3EWP APR 0.01862 0.40581 5.08475
25 2VAP GDP 0.01748 0.40977 6.01504
26 2QZS GLC 0.02167 0.42343 6.39098
27 5F7R GLC GLC 0.007956 0.41431 7.14286
28 1F06 2NP 0.02413 0.40853 7.14286
29 1F06 NDP 0.02413 0.40853 7.14286
30 1M0S CIT 0.001858 0.41941 7.76256
31 2GMH FAD 0.03304 0.41305 8.27068
32 2TPI ILE VAL 0.00856 0.40903 8.29694
33 3NCQ ATP 0.01061 0.41011 8.40336
34 3IID APR 0.01659 0.40961 8.53081
35 3LF0 ATP 0.01215 0.40894 9.64912
36 3EB9 FLC 0.0003679 0.46525 10.5263
37 2C78 PUL 0.03229 0.41784 10.5263
38 4DQ2 BTX 0.01579 0.41196 10.9023
39 2GAG FOA 0.02388 0.41888 11.1111
40 2GAG FAD 0.02439 0.4184 11.1111
41 1VL1 CIT 0.00003522 0.45824 11.2069
42 4N8I COA 0.01981 0.40314 11.2782
43 1UJ5 5RP 0.001489 0.43744 11.4537
44 4B9Q ATP 0.004169 0.42946 12.0301
45 1O8B ABF 0.001501 0.42387 14.1553
46 2BKX F6R 0.00003165 0.5171 14.4628
47 2RI1 GLP 0.00001028 0.4801 22.5532
48 2NXW TPP 0.02072 0.40968 25.5639
Pocket No.: 2; Query (leader) PDB : 4L50; Ligand: D8X; 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: 4l50.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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