Receptor
PDB id Resolution Class Description Source Keywords
4OCA 2.3 Å EC: 2.-.-.- CRYATAL STRUCTURE OF ARNB K188A COMPLEXTED WITH PLP AND UDP- SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHIMURIUM AMINOTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE SPECIFICITY IN ARNB. ENZYME IN THE POLYMYXIN RESISTANCE PATHWAY OF GRAM-BACTERIA. BIOCHEMISTRY V. 53 796 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2QR A:400;
Valid;
none;
submit data
766.434 C22 H33 N4 O20 P3 Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MDZ 2.07 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF ARNB AMINOTRANSFERASE WITH CYCLOSERINE PYRIDOXAL 5' PHOSPHATE SALMONELLA TYPHIMURIUM TYPE 1 AMINOTRANSFERASE FOLD TRANSFERASE
Ref.: STRUCTURAL STUDIES OF SALMONELLA TYPHIMURIUM ARNB ( AMINOTRANSFERASE: A 4-AMINO-4-DEOXY-L-ARABINOSE LIPOPOLYSACCHARIDE MODIFYING ENZYME STRUCTURE V. 10 1569 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 4OCA - 2QR C22 H33 N4 O20 P3 Cc1c(c(c(c....
2 1MDX - AKG C5 H6 O5 C(CC(=O)O)....
3 1MDO - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 1MDZ - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 4OCA - 2QR C22 H33 N4 O20 P3 Cc1c(c(c(c....
2 1MDX - AKG C5 H6 O5 C(CC(=O)O)....
3 1MDO - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 1MDZ - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 4OCA - 2QR C22 H33 N4 O20 P3 Cc1c(c(c(c....
2 1MDX - AKG C5 H6 O5 C(CC(=O)O)....
3 1MDO - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 1MDZ - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2QR; Similar ligands found: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 2QR 1 1
2 UDX 0.583333 0.848101
3 UAD 0.583333 0.848101
4 G3N 0.581967 0.85
5 UD0 0.546053 0.879518
6 4RA 0.532895 0.890244
7 UPG 0.520325 0.848101
8 GUD 0.520325 0.848101
9 UFM 0.520325 0.848101
10 GDU 0.520325 0.848101
11 UFG 0.52 0.807229
12 UGB 0.5 0.835443
13 USQ 0.5 0.752809
14 UGA 0.5 0.835443
15 U2F 0.496063 0.807229
16 UPF 0.496063 0.807229
17 UD2 0.485075 0.860759
18 UD1 0.485075 0.860759
19 UTP 0.478992 0.822785
20 UDP 0.478632 0.822785
21 HP7 0.477941 0.848101
22 MJZ 0.474453 0.82716
23 EPZ 0.471831 0.85
24 3UC 0.469697 0.807229
25 EEB 0.468531 0.839506
26 UNP 0.467213 0.802469
27 UD7 0.467153 0.8375
28 UMA 0.463087 0.85
29 PMP UD1 0.462025 0.914634
30 660 0.460938 0.8375
31 URM 0.460938 0.8375
32 UD4 0.460432 0.82716
33 F5G 0.460432 0.8375
34 F5P 0.460432 0.82716
35 EPU 0.458333 0.839506
36 IUG 0.453901 0.764045
37 UDZ 0.447552 0.821429
38 G4M 0.447205 0.831461
39 UDH 0.44186 0.831325
40 UPP 0.44186 0.848101
41 U 0.439655 0.810127
42 U5P 0.439655 0.810127
43 UDM 0.437956 0.85
44 UPU 0.436508 0.822785
45 CXY 0.432836 0.807229
46 12V 0.429577 0.817073
47 HWU 0.429577 0.817073
48 U21 0.426752 0.825581
49 U20 0.426752 0.825581
50 UAG 0.418182 0.853659
51 2KH 0.416 0.802469
52 9YM 0.409449 0.75
53 U22 0.408805 0.827586
54 44P 0.404959 0.8375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MDZ; Ligand: DCS; 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: 1mdz.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1MDZ; Ligand: DCS; 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: 1mdz.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1MDZ; Ligand: PLP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1mdz.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1MDZ; Ligand: PLP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1mdz.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1MDZ; Ligand: DCS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1mdz.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1MDZ; Ligand: PLP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1mdz.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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