Receptor
PDB id Resolution Class Description Source Keywords
4l4z 2.3 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
D5X B:401;
A:501;
 Valid;
Valid;
 none;
none;
 Kd = 2.1 uM
230.11 C5 H11 O8 P CC(=O...
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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 308 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 266 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 220 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 (2D)
Ligand no: 1; Ligand: D5X; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 D5X 1 1
2 D8X 0.581395 0.846154
3 G3P 0.432432 0.805556
4 1GP 0.432432 0.805556
5 DXP 0.428571 0.970588
6 3PG 0.410256 0.941176
Similar Ligands (3D)
Ligand no: 1; Ligand: D5X; Similar ligands found: 84
No: Ligand Similarity coefficient
1 LX1 0.9574
2 DER 0.9570
3 TX4 0.9359
4 RES 0.9321
5 5RP 0.9217
6 E4P 0.9215
7 R5P 0.9204
8 A5P 0.9139
9 DEZ 0.9110
10 HSX 0.9099
11 DXG 0.9055
12 RP5 0.9038
13 PMV 0.9010
14 GLR 0.9009
15 UN1 0.8994
16 PC 0.8985
17 R52 0.8975
18 P4F 0.8970
19 E8U 0.8951
20 SEP 0.8951
21 1X4 0.8938
22 FBF 0.8934
23 2BX 0.8928
24 LXP 0.8919
25 4TP 0.8918
26 SG3 0.8912
27 IVL 0.8898
28 GCO 0.8895
29 EVF 0.8894
30 ABF 0.8892
31 MF3 0.8879
32 CIR 0.8843
33 5SP 0.8828
34 RP3 0.8828
35 36E 0.8817
36 5DL 0.8817
37 SSC 0.8813
38 MES 0.8802
39 TA6 0.8794
40 F6P 0.8780
41 L14 0.8780
42 LLH 0.8776
43 4JC 0.8765
44 2JJ 0.8764
45 5OY 0.8763
46 Z13 0.8762
47 F98 0.8759
48 DLT 0.8750
49 8GL 0.8746
50 152 0.8742
51 S7J 0.8739
52 GAE 0.8738
53 GRF 0.8735
54 IPE 0.8731
55 AZM 0.8730
56 M4S 0.8730
57 LUQ 0.8729
58 GVM 0.8727
59 DX5 0.8720
60 LGT 0.8715
61 3BU 0.8709
62 REL 0.8702
63 CS2 0.8700
64 DZA 0.8680
65 Q06 0.8677
66 HMS 0.8673
67 EFF 0.8667
68 DHM 0.8663
69 ATX 0.8657
70 ZEC 0.8652
71 R10 0.8651
72 EGV 0.8636
73 AT3 0.8624
74 JZA 0.8624
75 5LD 0.8613
76 7UZ 0.8608
77 HG3 0.8606
78 KDG 0.8603
79 QMR 0.8602
80 Y4L 0.8599
81 3YP 0.8565
82 8NB 0.8561
83 HL4 0.8537
84 FIX 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L50; Ligand: D8X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4l50.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4L50; Ligand: D8X; Similar sites found with APoc: 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 Sequence Similarity
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