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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 291 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 247 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 209 families.
1 4IVN - BMX C8 H16 N O9 P CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMX; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 16G 1 1
2 4QY 1 1
3 BMX 1 1
4 NGS 0.611111 0.803279
5 NNG 0.603774 0.890909
6 BM3 0.591837 0.735849
7 A2G 0.591837 0.735849
8 NDG 0.591837 0.735849
9 HSQ 0.591837 0.735849
10 NGA 0.591837 0.735849
11 NAG 0.591837 0.735849
12 ABF 0.553191 0.685185
13 HSX 0.553191 0.685185
14 RP5 0.553191 0.685185
15 BGP 0.55102 0.75
16 A6P 0.55102 0.75
17 M6D 0.55102 0.75
18 M6P 0.55102 0.75
19 G6P 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 FDQ 0.444444 0.631579
27 GRF 0.442308 0.836364
28 FGR 0.4375 0.786885
29 RI2 0.436364 0.685185
30 NG1 0.42623 0.981132
31 GN1 0.42623 0.981132
32 ASG 0.419355 0.774194
33 G6S NAG 0.418919 0.727273
34 T6P 0.416667 0.696429
35 G16 0.413793 0.754717
36 CBS CBS 0.411765 0.724138
37 NDG NAG 0.411765 0.724138
38 CBS 0.411765 0.724138
39 NAG A2G 0.411765 0.724138
40 NAG GDL 0.411765 0.724138
41 NAG NGA 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
46 XYT 0.402985 0.696429
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: 64
This union binding pocket(no: 1) in the query (biounit: 4ivn.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4WXJ GLU None
2 6FX2 FUC C4W NAG BMA MAN NAG GAL None
3 2POC BG6 1.79856
4 1C7R PA5 1.79856
5 1Q11 TYE 1.79856
6 4IRX INS 2.15827
7 1JZN BGC GAL 2.22222
8 1YRO UDP 2.43902
9 1RYO OXL 2.51799
10 4D42 NAP 2.51799
11 4D42 W0I 2.51799
12 3WXL ADP 2.8777
13 2DW7 SRT 2.8777
14 4UP4 GAL NAG 2.8777
15 2V2G BEZ 3.00429
16 5O4F 8VE 3.10078
17 4LY9 1YY 3.13972
18 4LY9 S6P 3.13972
19 3A75 GLU 3.23741
20 3K7M FAD 3.23741
21 1U08 PLP 3.23741
22 1T10 F6P 3.23741
23 1J0D 5PA 3.23741
24 5I7S NAD 3.26087
25 5I7S E9P 3.26087
26 1QG6 NAD 3.44828
27 1QG6 TCL 3.44828
28 4QM9 CYS 3.46821
29 5IN3 G1P 3.59712
30 2HIM ASN 3.59712
31 4R8L ASP 3.59712
32 2CUN 3PG 3.59712
33 3AI3 SOE 3.80228
34 3BF1 PAU 4.01606
35 5LV1 78T 4.28571
36 1LCF OXL 4.67626
37 3LN9 FLC 5.03597
38 4RL4 PPV 5.18868
39 4X1B MLI 5.7554
40 3KAP FMN 6.12245
41 2O2C G6Q 6.47482
42 2C3H GLC GLC 7.14286
43 6A4R ASP 7.19424
44 1H74 ILE 7.19424
45 5LQ8 GB 7.19424
46 5G5G MCN 7.55396
47 1R4A GNP 7.84314
48 4M2K PLP 8.99281
49 3HQP OXL 8.99281
50 3AB1 FAD 8.99281
51 2HXW FLC 9.70464
52 2FAH MLA 10.7914
53 2GAG FAD 11.5108
54 5LU5 M7P 12.1827
55 1X9I G6Q 12.5899
56 4LZJ 22H 12.5899
57 2ZJ3 G6P 13.3094
58 1X92 M7P 14.5729
59 4WOP CTP 15.1111
60 1KOJ PAN 16.9065
61 4AMV F6R 19.7842
62 1MOQ GLP 20.1439
63 2CXS F6P 23.0216
64 1AKV FMN 24.4898
Pocket No.: 2; Query (leader) PDB : 4IVN; Ligand: BMX; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 4ivn.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3OJF NDP 1.94553
2 2GMH FAD 2.15827
3 4ZY1 4U5 3.23741
4 3LN0 52B 3.59712
5 5DNC ASN 3.59712
6 6AM8 PLT 3.95683
7 1EP2 ORO 6.11511
8 3AAQ ARU 6.11511
9 2D09 FLV 6.11511
10 4YSX E23 6.41026
11 3R6U CHT 6.83453
12 1HE1 AF3 7.95455
13 2GZ3 NAP 8.99281
14 1H70 CIR 9.80392
15 3WMX THR 11.5108
16 5UMW RBF 20.5298
17 4H2D FMN 26.6667
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