Receptor
PDB id Resolution Class Description Source Keywords
3NUB 1.9 Å EC: 2.-.-.- WBPE, AN AMINOTRANSFERASE FROM PSEUDOMONAS AERUGINOSA INVOLV ANTIGEN ASSEMBLY IN COMPLEX WITH PRODUCT AS THE EXTERNAL AL PSEUDOMONAS AERUGINOSA DOMAIN-SWAPPED BETA HAIRPIN AMINOTRANSFERASE EXTERNAL ALDIPLP PMP UDP-GLCNAC(3NH2)A LIPOPOLYSACCHARIDE PSEUDOMONAAERUGINOSA O-ANTIGEN B-BAND TRANSFERASE
Ref.: STRUCTURAL ANALYSIS OF WBPE FROM PSEUDOMONAS AERUGI PAO1: A NUCLEOTIDE SUGAR AMINOTRANSFERASE INVOLVED O-ANTIGEN ASSEMBLY BIOCHEMISTRY V. 49 7227 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:360;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:361;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
UD0 A:400;
B:400;
Valid;
Valid;
none;
none;
submit data
849.479 C25 H34 N5 O22 P3 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NUB 1.9 Å EC: 2.-.-.- WBPE, AN AMINOTRANSFERASE FROM PSEUDOMONAS AERUGINOSA INVOLV ANTIGEN ASSEMBLY IN COMPLEX WITH PRODUCT AS THE EXTERNAL AL PSEUDOMONAS AERUGINOSA DOMAIN-SWAPPED BETA HAIRPIN AMINOTRANSFERASE EXTERNAL ALDIPLP PMP UDP-GLCNAC(3NH2)A LIPOPOLYSACCHARIDE PSEUDOMONAAERUGINOSA O-ANTIGEN B-BAND TRANSFERASE
Ref.: STRUCTURAL ANALYSIS OF WBPE FROM PSEUDOMONAS AERUGI PAO1: A NUCLEOTIDE SUGAR AMINOTRANSFERASE INVOLVED O-ANTIGEN ASSEMBLY BIOCHEMISTRY V. 49 7227 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 307 families.
1 3NU7 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 3NUB - UD0 C25 H34 N5 O22 P3 Cc1c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 275 families.
1 3NU7 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 3NUB - UD0 C25 H34 N5 O22 P3 Cc1c(c(c(c....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 5U21 - TQP C24 H35 N4 O19 P3 Cc1c(c(c(c....
2 5U23 - TQP C24 H35 N4 O19 P3 Cc1c(c(c(c....
3 5U24 - 7SG C24 H35 N4 O19 P3 Cc1c(c(c(c....
4 1O69 - X04 C8 H11 N2 O6 P Cc1c(c(c(c....
5 1O61 - PLP C8 H10 N O6 P Cc1c(c(c(c....
6 3FRK - TQP C24 H35 N4 O19 P3 Cc1c(c(c(c....
7 3NU7 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
8 3NUB - UD0 C25 H34 N5 O22 P3 Cc1c(c(c(c....
9 3BN1 - AKG C5 H6 O5 C(CC(=O)O)....
10 3DR4 - G4M C24 H36 N7 O19 P3 Cc1c(c(c(c....
11 3DR7 - GPD C16 H26 N6 O13 P2 C[C@@H]1[C....
12 2OGA - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UD0; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 UD0 1 1
2 4RA 0.792593 0.987013
3 HP7 0.615385 0.87013
4 MJZ 0.610687 0.871795
5 EEB 0.553191 0.860759
6 UD1 0.552239 0.858974
7 UD2 0.552239 0.858974
8 F5G 0.547445 0.883117
9 UGA 0.546154 0.857143
10 UGB 0.546154 0.857143
11 EPZ 0.546099 0.871795
12 2QR 0.546053 0.879518
13 EPU 0.542253 0.8375
14 F5P 0.536232 0.871795
15 UD4 0.536232 0.871795
16 UD7 0.532847 0.883117
17 UDZ 0.521127 0.819277
18 UMA 0.513333 0.871795
19 U20 0.512987 0.781609
20 U21 0.512987 0.781609
21 UFM 0.484848 0.846154
22 GDU 0.484848 0.846154
23 UPG 0.484848 0.846154
24 GUD 0.484848 0.846154
25 U22 0.484076 0.784091
26 7SG 0.477987 0.903614
27 TQP 0.477987 0.903614
28 T5K 0.475 0.915663
29 T4K 0.475 0.915663
30 U2F 0.474074 0.804878
31 UPF 0.474074 0.804878
32 UFG 0.474074 0.804878
33 UAG 0.472727 0.851852
34 HWU 0.472222 0.814815
35 12V 0.472222 0.814815
36 UDM 0.471429 0.825
37 USQ 0.467153 0.75
38 PMP UD1 0.463415 0.86747
39 UDX 0.463235 0.846154
40 UAD 0.463235 0.846154
41 UML 0.457143 0.802326
42 G3N 0.453237 0.825
43 UNP 0.446154 0.822785
44 UTP 0.445312 0.844156
45 UDP 0.444444 0.844156
46 U5F 0.44186 0.844156
47 URM 0.441176 0.8125
48 660 0.441176 0.8125
49 3UC 0.429577 0.804878
50 IUG 0.426667 0.802326
51 O1G 0.419118 0.766234
52 UDH 0.413043 0.744186
53 U5P 0.408 0.831169
54 U 0.408 0.831169
55 UPU 0.407407 0.820513
56 UPP 0.402878 0.87013
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NUB; Ligand: UD0; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 3nub.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5K8B PDG 34.8189
2 5K8B PDG 34.8189
3 5K8B PDG 34.8189
4 5K8B PDG 34.8189
5 5W71 PLP 38.4401
6 5W70 9YM 38.9972
7 6EWR PMP 42.8969
8 6EWR PMP 42.8969
9 6EWR PMP 42.8969
10 6EWR PMP 42.8969
11 4ZAH T5K 43.454
12 4ZAH T5K 43.454
13 4ZAH T5K 43.454
14 2PO3 T4K 48.468
Pocket No.: 2; Query (leader) PDB : 3NUB; Ligand: UD0; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 3nub.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 5K8B PDG 34.8189
2 5K8B PDG 34.8189
3 5K8B PDG 34.8189
4 5K8B PDG 34.8189
5 5W71 PLP 38.4401
6 5W70 9YM 38.9972
7 5W70 9YM 38.9972
8 6EWR PMP 42.8969
9 6EWR PMP 42.8969
10 6EWR PMP 42.8969
11 6EWR PMP 42.8969
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