Receptor
PDB id Resolution Class Description Source Keywords
4IVN 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE THE VIBRIO VULNIFICUS NANR PROTEIN COMPLEXED WITH MANNAC-6P VIBRIO VULNIFICUS ISOMERASE FOLD NAN OPERON REGULATOR FOR SIALIC ACID CATABOLTRANSCRIPTION REGULATOR
Ref.: STRUCTURAL INSIGHTS INTO THE REGULATION OF SIALIC A CATABOLISM BY THE VIBRIO VULNIFICUS TRANSCRIPTIONAL REPRESSOR NANR PROC.NATL.ACAD.SCI.USA V. 110 E2829 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMX B:1000;
A:1000;
 Valid;
Valid;
 none;
none;
 submit data
301.188 C8 H16 N O9 P CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IVN 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE THE VIBRIO VULNIFICUS NANR PROTEIN COMPLEXED WITH MANNAC-6P VIBRIO VULNIFICUS ISOMERASE FOLD NAN OPERON REGULATOR FOR SIALIC ACID CATABOLTRANSCRIPTION REGULATOR
Ref.: STRUCTURAL INSIGHTS INTO THE REGULATION OF SIALIC A CATABOLISM BY THE VIBRIO VULNIFICUS TRANSCRIPTIONAL REPRESSOR NANR PROC.NATL.ACAD.SCI.USA V. 110 E2829 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 4IVN - BMX C8 H16 N O9 P CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 4IVN - BMX C8 H16 N O9 P CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 4IVN - BMX C8 H16 N O9 P CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BMX; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 4QY 1 1
2 BMX 1 1
3 16G 1 1
4 NGS 0.611111 0.803279
5 NG6 0.611111 0.803279
6 NNG 0.603774 0.890909
7 NDG 0.591837 0.735849
8 BM3 0.591837 0.735849
9 NAG 0.591837 0.735849
10 A2G 0.591837 0.735849
11 NGA 0.591837 0.735849
12 HSQ 0.591837 0.735849
13 HSX 0.553191 0.685185
14 ABF 0.553191 0.685185
15 RP5 0.553191 0.685185
16 BG6 0.55102 0.75
17 M6D 0.55102 0.75
18 A6P 0.55102 0.75
19 G6P 0.55102 0.75
20 M6P 0.55102 0.75
21 BGP 0.55102 0.75
22 BMX BMX BMX BM3 0.550725 0.847458
23 GLP 0.509434 0.867925
24 4R1 0.509434 0.867925
25 AHG 0.489362 0.642857
26 RF5 0.461538 0.62069
27 50A 0.461538 0.62069
28 FDQ 0.444444 0.631579
29 GRF 0.442308 0.836364
30 FGR 0.4375 0.786885
31 RI2 0.436364 0.685185
32 GN1 0.42623 0.981132
33 NG1 0.42623 0.981132
34 ASG 0.419355 0.774194
35 NAG G6S 0.418919 0.727273
36 G16 0.413793 0.754717
37 GDL NAG 0.411765 0.724138
38 A2G NAG 0.411765 0.724138
39 D6G 0.410714 0.722222
40 NAG GAL 0.409091 0.732143
41 GAL NAG 0.405797 0.732143
Similar Ligands (3D)
Ligand no: 1; Ligand: BMX; Similar ligands found: 4
No: Ligand Similarity coefficient
1 LRY 0.9142
2 FDP 0.9113
3 SGN 0.9013
4 AFP 0.8797
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IVN; Ligand: BMX; 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: 4ivn.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4IVN; Ligand: BMX; 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: 4ivn.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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