Receptor
PDB id Resolution Class Description Source Keywords
4ZTC 2 Å EC: 2.-.-.- PGLE AMINOTRANSFERASE IN COMPLEX WITH EXTERNAL ALDIMINE, MUT CAMPYLOBACTER JEJUNI AMINOTRANSFERASE N-N-prime -DIACETYLBACILLOSAMINE N-GLYCOSYLATIOPYRIDOXYL 5-prime -PHOSPHATE TRANSFERASE
Ref.: STRUCTURE OF THE EXTERNAL ALDIMINE FORM OF PGLE, AN AMINOTRANSFERASE REQUIRED FOR N,N'-DIACETYLBACILLOS BIOSYNTHESIS. PROTEIN SCI. V. 24 1609 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4RA A:401;
Valid;
none;
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819.496 C25 H36 N5 O20 P3 Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O69 1.84 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A PLP-DEPENDENT ENZYME CAMPYLOBACTER JEJUNI STRUCTURAL GENOMICS UNKNOWN FUNCTION
Ref.: STRUCTURAL ANALYSIS OF A SET OF PROTEINS RESULTING BACTERIAL GENOMICS PROJECT PROTEINS V. 60 787 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4ZTC - 4RA C25 H36 N5 O20 P3 Cc1c(c(c(c....
2 1O69 - X04 C8 H11 N2 O6 P Cc1c(c(c(c....
3 1O61 - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 4ZTC - 4RA C25 H36 N5 O20 P3 Cc1c(c(c(c....
2 1O69 - X04 C8 H11 N2 O6 P Cc1c(c(c(c....
3 1O61 - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4ZTC - 4RA C25 H36 N5 O20 P3 Cc1c(c(c(c....
2 1O69 - X04 C8 H11 N2 O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4RA; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 4RA 1 1
2 UD0 0.792593 0.987013
3 UD4 0.603053 0.883117
4 UD2 0.584615 0.87013
5 UD1 0.584615 0.87013
6 HP7 0.575758 0.881579
7 UD7 0.552239 0.894737
8 UDZ 0.550725 0.829268
9 T4K 0.549669 0.926829
10 T5K 0.549669 0.926829
11 MJZ 0.548148 0.858974
12 2QR 0.532895 0.890244
13 EPZ 0.531915 0.883117
14 PMP UD1 0.529032 0.8875
15 EPU 0.528169 0.848101
16 EEB 0.528169 0.871795
17 7SG 0.512987 0.914634
18 TQP 0.512987 0.914634
19 U20 0.5 0.790698
20 UMA 0.5 0.883117
21 U21 0.5 0.790698
22 UGB 0.496241 0.868421
23 UGA 0.496241 0.868421
24 UFG 0.492424 0.814815
25 UPG 0.492308 0.857143
26 UFM 0.492308 0.857143
27 GUD 0.492308 0.857143
28 GDU 0.492308 0.857143
29 12V 0.478873 0.825
30 HWU 0.478873 0.825
31 USQ 0.474074 0.758621
32 U22 0.471338 0.772727
33 U2F 0.470149 0.814815
34 UPF 0.470149 0.814815
35 UAD 0.470149 0.857143
36 UDX 0.470149 0.857143
37 UAG 0.469512 0.839506
38 UDM 0.467626 0.835443
39 G3N 0.459854 0.835443
40 UML 0.454023 0.790698
41 UTP 0.452381 0.855263
42 UDP 0.451613 0.855263
43 IUG 0.442177 0.811765
44 UNP 0.44186 0.833333
45 O1G 0.43609 0.776316
46 UDH 0.42963 0.752941
47 URM 0.426471 0.822785
48 660 0.426471 0.822785
49 3UC 0.425532 0.814815
50 U5P 0.414634 0.842105
51 UPU 0.413534 0.831169
52 UPP 0.408759 0.881579
53 2KH 0.40458 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O69; Ligand: X04; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1o69.bio1) has 51 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1O69; Ligand: X04; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 1o69.bio1) has 52 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EI9 PL6 0.01284 0.40925 4.31472
2 2R2N PMP 0.0008671 0.49524 6.34518
3 3QIN P1Y 0.04475 0.40528 28.6667
4 5W70 9YM 0.00000008343 0.42724 29.4416
5 4K2M O1G 0.00000003209 0.43913 29.9492
6 5K8B PDG 0.0000001988 0.4239 31.7259
7 4ZAH T5K 0.000001096 0.43016 34.7716
8 5W71 9YM 0.000000000007288 0.63118 36.2944
9 5W71 PLP 0.00000001191 0.43205 36.2944
10 3B8X G4M 0.00004216 0.4117 41.0256
11 2PO3 T4K 0.000004541 0.43432 42.3858
12 3FRK TQP 0.000002192 0.43251 49.5979
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