Receptor
PDB id Resolution Class Description Source Keywords
3SU9 2.2 Å EC: 2.5.1.7 E. CLOACAE MURA IN COMPLEX WITH UDP-N-ACETYLMURAMIC ACID AND ADDUCT OF PEP WITH CYS115 ENTEROBACTER CLOACAE MURA CLOSE ENZYME STATE BIOGENESIS/DEGRADATION PEPTIDOGLYSYNTHESIS TRANSFERASE COVALENT ADDUCT OF PEP
Ref.: FUNCTIONAL CONSEQUENCE OF COVALENT REACTION OF PHOSPHOENOLPYRUVATE WITH UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE (MURA). J.BIOL.CHEM. V. 287 12657 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:426;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
EDO A:420;
A:421;
A:422;
A:423;
A:424;
A:425;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
EPZ A:427;
 Valid;
 none;
 submit data
679.416 C20 H31 N3 O19 P2 C[C@H...
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: EPZ; Similar ligands found: 74
No: Ligand ECFP6 Tc MDL keys Tc
1 EPZ 1 1
2 EEB 0.873786 0.985714
3 UMA 0.861111 1
4 EPU 0.770642 0.957747
5 UD1 0.75 0.985507
6 UD2 0.75 0.985507
7 UAG 0.75 0.945205
8 HP7 0.688073 0.971014
9 UML 0.683824 0.884615
10 U21 0.682927 0.884615
11 U20 0.682927 0.884615
12 MJZ 0.681818 0.943662
13 UD7 0.672727 0.985507
14 F5G 0.660714 0.985507
15 UPG 0.650485 0.971014
16 UFM 0.650485 0.971014
17 GDU 0.650485 0.971014
18 UD4 0.646018 0.971429
19 F5P 0.646018 0.971429
20 UDZ 0.637931 0.881579
21 UGA 0.62037 0.956522
22 UGB 0.62037 0.956522
23 U22 0.617188 0.8625
24 UPF 0.616822 0.917808
25 U2F 0.616822 0.917808
26 AWU 0.613208 0.971014
27 UFG 0.601852 0.917808
28 UDX 0.601852 0.942857
29 UAD 0.601852 0.942857
30 UGF 0.6 0.90411
31 UDM 0.59292 0.943662
32 12V 0.589744 0.930556
33 HWU 0.589744 0.930556
34 USQ 0.576577 0.825
35 UDP 0.56 0.914286
36 UTP 0.558824 0.914286
37 G3N 0.557522 0.916667
38 U5F 0.553398 0.914286
39 UD0 0.546099 0.871795
40 URM 0.545455 0.929577
41 660 0.545455 0.929577
42 UPU 0.53271 0.942029
43 4RA 0.531915 0.883117
44 IUG 0.528455 0.814815
45 UNP 0.528302 0.888889
46 3UC 0.525862 0.917808
47 UAG API 0.522876 0.883117
48 UPP 0.508929 0.915493
49 491 0.5 0.728571
50 U5P 0.5 0.9
51 U 0.5 0.9
52 UDH 0.495575 0.844156
53 UDP GAL 0.491379 0.942857
54 UMA FGA LYS DAL DAL 0.484663 0.85
55 2KH 0.481481 0.888889
56 2QR 0.471831 0.85
57 44P 0.471154 0.876712
58 C5G 0.462185 0.917808
59 Y6W 0.461538 0.891892
60 UDP UDP 0.457944 0.885714
61 2GW 0.456 0.930556
62 UP5 0.439394 0.833333
63 1GW 0.431818 0.893333
64 URI 0.428571 0.84058
65 4TC 0.422222 0.8125
66 CSQ 0.417323 0.855263
67 CSV 0.417323 0.855263
68 PMP UD1 0.417219 0.860759
69 LSU 0.416667 0.744186
70 CJB 0.415842 0.826087
71 CXY 0.41129 0.891892
72 FZK 0.40678 0.761905
73 UA3 0.40566 0.885714
74 U3P 0.40566 0.885714
Similar Ligands (3D)
Ligand no: 1; Ligand: EPZ; 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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