Receptor
PDB id Resolution Class Description Source Keywords
1RYW 2.3 Å EC: 2.5.1.7 C115S MURA LIGANDED WITH REACTION PRODUCTS ENTEROBACTER CLOACAE INSIDE-OUT ALPHA-BETA BARREL TRANSFERASE
Ref.: EVIDENCE THAT THE FOSFOMYCIN TARGET CYS115 IN UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE (MU ESSENTIAL FOR PRODUCT RELEASE. J.BIOL.CHEM. V. 280 3757 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPU A:2450;
B:3450;
C:4450;
D:5450;
E:6450;
F:7450;
G:8450;
H:9450;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
677.4 C20 H29 N3 O19 P2 CC(=O...
GOL A:2471;
A:2472;
B:3471;
B:3472;
C:2473;
C:3473;
C:4471;
C:4472;
C:4474;
D:5471;
D:5472;
E:6471;
E:8472;
F:7471;
G:8471;
H:9471;
H:9472;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
PO4 A:2461;
B:3461;
C:4461;
D:5461;
E:6461;
F:7461;
G:8461;
G:8462;
H:9461;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EYN 1.7 Å EC: 2.5.1.7 STRUCTURE OF MURA LIGANDED WITH THE EXTRINSIC FLUORESCENCE P ENTEROBACTER CLOACAE INSIDE-OUT ALPHA-BETA BARREL; L-ISOASPARTATE IN POSITION 67TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE INTERACTION OF THE FLUORES PROBE 8-ANILINO-1-NAPHTHALENE SULFONATE (ANS) WITH ANTIBIOTIC TARGET MURA. PROC.NATL.ACAD.SCI.USA V. 97 6345 2000
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1DLG - HAI C6 H14 N C1CCC(CC1)....
2 3SWA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 3KR6 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 3UPK - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
5 3V4T - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
6 3SU9 - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
7 1RYW - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
8 3ISS - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
9 3SWD - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
10 1EYN Kd = 40.8 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
11 1UAE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
12 3LTH - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
13 3SWQ - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2RL1 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 3SWE - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
3 2RL2 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 1DLG - HAI C6 H14 N C1CCC(CC1)....
5 3SWA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
6 3KR6 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 3UPK - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
8 3V4T - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
9 3SU9 - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
10 1RYW - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
11 3ISS - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
12 3SWD - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
13 1EYN Kd = 40.8 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
14 1UAE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
15 3LTH - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
16 3SWQ - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
17 3VCY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2RL1 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 3SWE - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
3 2RL2 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 3ZH4 - FLC C6 H5 O7 C(C(=O)[O-....
5 1DLG - HAI C6 H14 N C1CCC(CC1)....
6 3SWA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 3KR6 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
8 3UPK - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
9 3V4T - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
10 3SU9 - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
11 1RYW - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
12 3ISS - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
13 3SWD - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
14 1EYN Kd = 40.8 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
15 1UAE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
16 3LTH - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
17 3SWQ - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
18 3SWG - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
19 3VCY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EPU; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 EPU 1 1
2 EPZ 0.770642 0.957747
3 EEB 0.747748 0.944444
4 UD1 0.742857 0.971429
5 UD2 0.742857 0.971429
6 U21 0.704918 0.85
7 U20 0.704918 0.85
8 UMA 0.697479 0.957747
9 HP7 0.681818 0.957143
10 MJZ 0.675676 0.930556
11 UD7 0.666667 0.943662
12 UPG 0.644231 0.957143
13 UFM 0.644231 0.957143
14 GDU 0.644231 0.957143
15 F5P 0.640351 0.930556
16 UD4 0.640351 0.930556
17 F5G 0.640351 0.943662
18 UDZ 0.632479 0.87013
19 UAG 0.626866 0.906667
20 UPF 0.611111 0.905405
21 U2F 0.611111 0.905405
22 AWU 0.607477 0.957143
23 UGB 0.6 0.942857
24 U22 0.6 0.829268
25 UGA 0.6 0.942857
26 UFG 0.59633 0.905405
27 UDM 0.587719 0.930556
28 12V 0.584746 0.917808
29 HWU 0.584746 0.917808
30 UGF 0.580357 0.891892
31 UML 0.575342 0.85
32 USQ 0.571429 0.814815
33 UDX 0.567568 0.929577
34 UAD 0.567568 0.929577
35 UDP 0.554455 0.901408
36 UTP 0.553398 0.901408
37 G3N 0.552632 0.90411
38 U5F 0.548077 0.901408
39 UD0 0.542253 0.8375
40 URM 0.540541 0.916667
41 660 0.540541 0.916667
42 4RA 0.528169 0.848101
43 UPU 0.527778 0.928571
44 IUG 0.524194 0.804878
45 UNP 0.523364 0.876712
46 3UC 0.521368 0.905405
47 U 0.49505 0.887324
48 U5P 0.49505 0.887324
49 UPP 0.491228 0.902778
50 UDH 0.491228 0.833333
51 UDP GAL 0.487179 0.929577
52 2KH 0.477064 0.876712
53 C5G 0.470588 0.905405
54 44P 0.466667 0.864865
55 2QR 0.458333 0.839506
56 Y6W 0.457627 0.88
57 UDP UDP 0.453704 0.873239
58 UAG API 0.453416 0.848101
59 UP5 0.44697 0.822785
60 2GW 0.440945 0.944444
61 4TC 0.42963 0.802469
62 1GW 0.428571 0.906667
63 CSV 0.425197 0.844156
64 CSQ 0.425197 0.844156
65 URI 0.424242 0.828571
66 PMP UD1 0.414474 0.82716
67 UMA FGA LYS DAL DAL 0.412791 0.817073
68 CJB 0.411765 0.814286
69 FZK 0.403361 0.752941
70 UA3 0.401869 0.873239
71 U3P 0.401869 0.873239
Similar Ligands (3D)
Ligand no: 1; Ligand: EPU; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EYN; Ligand: 2AN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1eyn.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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