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 269 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 237 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 187 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: PMP; Similar ligands found: 83
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 2BK 0.553846 0.881356
9 2BO 0.553846 0.881356
10 TLP 0.553846 0.881356
11 PDD 0.546875 0.881356
12 PP3 0.546875 0.881356
13 PDA 0.546875 0.881356
14 ILP 0.544118 0.852459
15 IK2 0.538462 0.825397
16 33P 0.538462 0.896552
17 PMH 0.530303 0.742857
18 5PA 0.530303 0.825397
19 PLS 0.530303 0.866667
20 PLP 0.527273 0.767857
21 PPD 0.522388 0.866667
22 C6P 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 PDG 0.5 0.83871
35 CBA 0.5 0.83871
36 EA5 0.5 0.828125
37 3LM 0.5 0.787879
38 7XF 0.5 0.83871
39 7TS 0.5 0.702703
40 PGU 0.5 0.83871
41 9YM 0.493151 0.868852
42 DCS 0.492958 0.712329
43 PMG 0.492958 0.787879
44 LPI 0.492958 0.776119
45 LCS 0.492958 0.675676
46 76U 0.486111 0.825397
47 PY6 0.486111 0.787879
48 PL4 0.48 0.854839
49 PSZ 0.479452 0.8
50 N5F 0.479452 0.825397
51 0JO 0.462687 0.714286
52 4LM 0.462687 0.725806
53 AN7 0.461538 0.741379
54 PXG 0.460526 0.866667
55 RW2 0.460526 0.8
56 FOO 0.454545 0.75
57 PL8 0.454545 0.732394
58 NPL 0.45 0.898305
59 FEV 0.449275 0.714286
60 KAM 0.448718 0.825397
61 RMT 0.448718 0.765625
62 1D0 0.444444 0.8
63 2B1 0.443038 0.690141
64 7B9 0.443038 0.764706
65 P3D 0.442857 0.85
66 EVM 0.442857 0.786885
67 EPC 0.439394 0.789474
68 MP5 0.438596 0.728814
69 PLP CYS 0.43662 0.836066
70 EXT 0.432836 0.79661
71 AQ3 0.426829 0.8125
72 2B6 0.426829 0.662162
73 MPM 0.414286 0.75
74 F0G 0.414286 0.762712
75 PLP 2TL 0.410959 0.85
76 KOU 0.408451 0.8
77 PLP SEP 0.405405 0.85
78 PLP BH2 0.405405 0.85
79 SEP PLP 0.405405 0.85
80 HCP 0.402778 0.741935
81 LEU PLP 0.4 0.822581
82 Z98 0.4 0.777778
83 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 with APoc: 4
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 5W71 PLP 38.4401
3 6EWR PMP 42.8969
4 2PO3 T4K 48.468
Pocket No.: 2; Query (leader) PDB : 3NUB; Ligand: UD0; 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: 3nub.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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