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 257 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 222 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 185 families.
1 4IVN - BMX C8 H16 N O9 P CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMX; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 BMX 1 1
2 16G 1 1
3 4QY 1 1
4 NGS 0.611111 0.803279
5 NNG 0.603774 0.890909
6 NGA 0.591837 0.735849
7 NDG 0.591837 0.735849
8 NAG 0.591837 0.735849
9 BM3 0.591837 0.735849
10 A2G 0.591837 0.735849
11 HSQ 0.591837 0.735849
12 RP5 0.553191 0.685185
13 HSX 0.553191 0.685185
14 ABF 0.553191 0.685185
15 M6P 0.55102 0.75
16 BGP 0.55102 0.75
17 G6P 0.55102 0.75
18 A6P 0.55102 0.75
19 M6D 0.55102 0.75
20 BG6 0.55102 0.75
21 4R1 0.509434 0.867925
22 GLP 0.509434 0.867925
23 AHG 0.489362 0.642857
24 50A 0.461538 0.62069
25 RF5 0.461538 0.62069
26 GAL NGA A2G 0.449275 0.711864
27 FDQ 0.444444 0.631579
28 GRF 0.442308 0.836364
29 FGR 0.4375 0.786885
30 NG1 0.42623 0.981132
31 GN1 0.42623 0.981132
32 ASG 0.419355 0.774194
33 G6S NAG 0.418919 0.734375
34 T6P 0.416667 0.696429
35 G16 0.413793 0.754717
36 CBS 0.411765 0.724138
37 NAG GDL 0.411765 0.724138
38 NAG NDG 0.411765 0.724138
39 NAG NGA 0.411765 0.724138
40 NAG A2G 0.411765 0.724138
41 CBS CBS 0.411765 0.724138
42 D6G 0.410714 0.722222
43 NDG GAL 0.409091 0.732143
44 NLC 0.409091 0.732143
45 GAL NDG 0.409091 0.732143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IVN; Ligand: BMX; Similar sites found: 26
This union binding pocket(no: 1) in the query (biounit: 4ivn.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2POC BG6 0.00000208 0.53583 1.79856
2 1C7R PA5 0.001526 0.40703 1.79856
3 4D42 NAP 0.03856 0.40184 2.51799
4 4D42 W0I 0.03856 0.40184 2.51799
5 5O4F 8VE 0.006518 0.4235 3.10078
6 1J0D 5PA 0.01468 0.40042 3.23741
7 1QG6 NAD 0.02568 0.40589 3.44828
8 1QG6 TCL 0.02568 0.40589 3.44828
9 5IN3 G1P 0.004804 0.43598 3.59712
10 4RL4 PPV 0.01608 0.40111 5.18868
11 3KAP FMN 0.003869 0.41871 6.12245
12 2O2C G6Q 0.000004628 0.53125 6.47482
13 5G5G MCN 0.01319 0.41327 7.55396
14 1R4A GNP 0.0117 0.40054 7.84314
15 3AB1 FAD 0.0292 0.4006 8.99281
16 2GAG FAD 0.0344 0.4013 11.5108
17 2XBL M7P 0.0004544 0.44799 12.1212
18 1X9I G6Q 0.000002758 0.52399 12.5899
19 4LZJ 22H 0.0003923 0.46866 12.5899
20 2ZJ3 G6P 0.000003064 0.55374 13.3094
21 1X92 M7P 0.0006922 0.42796 14.5729
22 1KOJ PAN 0.000003591 0.5507 16.9065
23 4AMV F6R 0.000002044 0.54623 19.7842
24 1MOQ GLP 0.000001563 0.56379 20.1439
25 2CXS F6P 0.000006735 0.5412 23.0216
26 1AKV FMN 0.008346 0.40715 24.4898
Pocket No.: 2; Query (leader) PDB : 4IVN; Ligand: BMX; 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: 4ivn.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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