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 236 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 211 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 166 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 1O61 - PLP C8 H10 N O6 P Cc1c(c(c(c....
5 3FRK - TQP C24 H35 N4 O19 P3 Cc1c(c(c(c....
6 3NU7 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
7 3NUB - UD0 C25 H34 N5 O22 P3 Cc1c(c(c(c....
8 3BN1 - AKG C5 H6 O5 C(CC(=O)O)....
9 3DR4 - G4M C24 H36 N7 O19 P3 Cc1c(c(c(c....
10 3DR7 - GPD C16 H26 N6 O13 P2 C[C@@H]1[C....
11 1MDZ - PLP C8 H10 N O6 P Cc1c(c(c(c....
12 2OGA - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UD0; Similar ligands found: 52
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 UD2 0.552239 0.858974
7 UD1 0.552239 0.858974
8 UGA 0.546154 0.857143
9 UGB 0.546154 0.857143
10 EPZ 0.546099 0.871795
11 2QR 0.546053 0.879518
12 EPU 0.542253 0.8375
13 UD4 0.536232 0.871795
14 UD7 0.532847 0.883117
15 UDZ 0.521127 0.819277
16 UMA 0.513333 0.871795
17 U20 0.512987 0.781609
18 U21 0.512987 0.781609
19 GDU 0.484848 0.846154
20 UPG 0.484848 0.846154
21 GUD 0.484848 0.846154
22 UFM 0.484848 0.846154
23 PMP UD1 0.484472 0.876543
24 U22 0.484076 0.784091
25 TQP 0.477987 0.903614
26 7SG 0.477987 0.903614
27 T4K 0.475 0.915663
28 T5K 0.475 0.915663
29 U2F 0.474074 0.804878
30 UPF 0.474074 0.804878
31 UFG 0.474074 0.804878
32 UAG 0.472727 0.851852
33 12V 0.472222 0.814815
34 HWU 0.472222 0.814815
35 UDM 0.471429 0.825
36 USQ 0.467153 0.75
37 UAD 0.463235 0.846154
38 UDX 0.463235 0.846154
39 UML 0.457143 0.802326
40 G3N 0.453237 0.825
41 UNP 0.446154 0.822785
42 UTP 0.445312 0.844156
43 UDP 0.444444 0.844156
44 URM 0.441176 0.8125
45 660 0.441176 0.8125
46 3UC 0.429577 0.804878
47 IUG 0.426667 0.802326
48 O1G 0.419118 0.766234
49 UDH 0.413043 0.744186
50 U5P 0.408 0.831169
51 UPU 0.407407 0.820513
52 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3nub.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3NUB; Ligand: UD0; Similar sites found: 31
This union binding pocket(no: 2) in the query (biounit: 3nub.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OAT PFM 0.0125 0.40878 1.67131
2 4UHO PLP 0.001259 0.48538 2.22841
3 4RM0 FUC NAG GAL 0.01941 0.42264 2.53165
4 2R2N PMP 0.0006369 0.48349 2.78552
5 4ADC PLP 0.005628 0.40871 2.78552
6 1OXO IK2 0.004578 0.40727 2.78552
7 5KGS 6SR 0.005569 0.40394 3.06407
8 4ZSY RW2 0.001179 0.44439 3.62117
9 3PD6 PMP 0.00002073 0.41117 4.73538
10 3PDB PMP 0.00002724 0.40783 4.73538
11 4RKC PMP 0.0002169 0.50091 5.01393
12 5DDW 5B6 0.002268 0.43199 5.29248
13 5G4J EXT 0.003377 0.43143 6.68524
14 1AJS PLA 0.0002794 0.41462 6.68524
15 2RDK MAN MAN 0.03787 0.40633 8.25688
16 5E13 5J9 0.04141 0.40016 9.93789
17 4RJD TFP 0.03128 0.40482 10.6061
18 4R5Z PMP 0.006879 0.40793 10.8635
19 5IWQ PLP 0.005276 0.43806 12.8134
20 5X30 4LM 0.001734 0.44859 16.7131
21 5X30 7XF 0.002423 0.43797 16.7131
22 2ZC0 PMP 0.0001634 0.40164 18.1059
23 4WXG 2BO 0.001378 0.43439 20.6128
24 3B8X G4M 0.000000001208 0.64595 34.2618
25 5K8B PDG 0.0000000003916 0.59594 34.8189
26 5W71 PLP 0.00000000003091 0.58653 38.4401
27 5W71 9YM 0.0000002496 0.56905 38.4401
28 5W70 9YM 0.000000002008 0.56011 38.9972
29 1B9I PXG 0.000000009709 0.55565 38.9972
30 4ZAH T5K 0.000000002414 0.64695 43.454
31 2PO3 T4K 0.0000000001516 0.67993 48.468
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