Receptor
PDB id Resolution Class Description Source Keywords
3NU7 1.95 Å EC: 2.-.-.- WBPE, AN AMINOTRANSFERASE FROM PSEUDOMONAS AERUGINOSA INVOLV ANTIGEN ASSEMBLY IN COMPLEX WITH THE COFACTOR PMP PSEUDOMONAS AERUGINOSA DOMAIN-SWAPPED BETA HAIRPIN AMINOTRANSFERASE PLP PMP UDPGLCNAC(3NH2)A LIPOPOLYSACCHARIDE O-ANTIGEN B-BAND TRANS
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;
B:360;
B:362;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PMP A:361;
B:361;
Valid;
Valid;
none;
none;
submit data
248.173 C8 H13 N2 O5 P 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: PMP; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 PMP 1 1
2 PXP 0.7 0.888889
3 GT1 0.673077 0.793103
4 PLG 0.57377 0.866667
5 IN5 0.57377 0.912281
6 P1T 0.571429 0.825397
7 PLR 0.557692 0.781818
8 2BO 0.553846 0.881356
9 TLP 0.553846 0.881356
10 2BK 0.553846 0.881356
11 PP3 0.546875 0.881356
12 PDA 0.546875 0.881356
13 PDD 0.546875 0.881356
14 ILP 0.544118 0.852459
15 33P 0.538462 0.896552
16 IK2 0.538462 0.825397
17 5PA 0.530303 0.825397
18 PLS 0.530303 0.866667
19 PMH 0.530303 0.742857
20 PLP 0.527273 0.767857
21 C6P 0.522388 0.866667
22 PPD 0.522388 0.866667
23 ORX 0.521127 0.854839
24 PXM 0.52 0.735849
25 PZP 0.517857 0.836364
26 PLA 0.514706 0.8125
27 PY5 0.514706 0.8125
28 PL2 0.514286 0.84127
29 QLP 0.514286 0.815385
30 PE1 0.513889 0.854839
31 PPG 0.513514 0.825397
32 P0P 0.508772 0.8
33 HEY 0.507042 0.8125
34 CBA 0.5 0.83871
35 PGU 0.5 0.83871
36 7TS 0.5 0.702703
37 EA5 0.5 0.828125
38 3LM 0.5 0.787879
39 PDG 0.5 0.83871
40 7XF 0.5 0.83871
41 9YM 0.493151 0.868852
42 LCS 0.492958 0.675676
43 PMG 0.492958 0.787879
44 DCS 0.492958 0.712329
45 76U 0.486111 0.825397
46 PY6 0.486111 0.787879
47 PL4 0.48 0.854839
48 PSZ 0.479452 0.8
49 N5F 0.479452 0.825397
50 4LM 0.462687 0.725806
51 0JO 0.462687 0.714286
52 AN7 0.461538 0.741379
53 PXG 0.460526 0.866667
54 RW2 0.460526 0.8
55 FOO 0.454545 0.75
56 PL8 0.454545 0.732394
57 GLY PLP 0.454545 0.779661
58 NPL 0.45 0.898305
59 KAM 0.448718 0.825397
60 1D0 0.444444 0.8
61 7B9 0.443038 0.764706
62 2B1 0.443038 0.690141
63 P3D 0.442857 0.85
64 PLP SER 0.441176 0.779661
65 EPC 0.439394 0.789474
66 MP5 0.438596 0.728814
67 EXT 0.432836 0.79661
68 PLP PMP 0.432836 0.770492
69 AQ3 0.426829 0.8125
70 2B6 0.426829 0.662162
71 PLP ALO 0.422535 0.833333
72 MPM 0.414286 0.75
73 KOU 0.408451 0.8
74 SER PLP 0.402778 0.813559
75 HCP 0.402778 0.741935
76 PLP 2TL 0.402778 0.79661
77 Z98 0.4 0.777778
78 PFM 0.4 0.770492
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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