Receptor
PDB id Resolution Class Description Source Keywords
3SWG 1.81 Å EC: 2.5.1.7 AQUIFEX AEOLICUS MURA IN COMPLEX WITH UDP-N-ACETYLMURAMIC AC COVALENT ADDUCT OF PEP WITH CYS124 AQUIFEX AEOLICUS MURA CLOSE ENZYME STATE CELL WALL BIOGENESIS/DEGRADATIONPEPTIDOGLYCAN SYNTHESIS TRANSFERASE
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
EDO A:507;
A:508;
A:509;
A:510;
A:511;
A:512;
A:513;
A:514;
A:515;
A:516;
A:517;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
EPZ A:518;
Valid;
none;
submit data
679.416 C20 H31 N3 O19 P2 C[C@H...
PEG A:505;
A:506;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
PG4 A:501;
A:502;
A:503;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
PGE A:504;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SWG 1.81 Å EC: 2.5.1.7 AQUIFEX AEOLICUS MURA IN COMPLEX WITH UDP-N-ACETYLMURAMIC AC COVALENT ADDUCT OF PEP WITH CYS124 AQUIFEX AEOLICUS MURA CLOSE ENZYME STATE CELL WALL BIOGENESIS/DEGRADATIONPEPTIDOGLYCAN SYNTHESIS TRANSFERASE
Ref.: FUNCTIONAL CONSEQUENCE OF COVALENT REACTION OF PHOSPHOENOLPYRUVATE WITH UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE (MURA). J.BIOL.CHEM. V. 287 12657 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3SWG - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3SWG - EPZ C20 H31 N3 O19 P2 C[C@H](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
Ligand no: 1; Ligand: EPZ; Similar ligands found: 69
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 UAG 0.75 0.945205
6 UD1 0.75 0.985507
7 UD2 0.75 0.985507
8 HP7 0.688073 0.971014
9 UML 0.683824 0.884615
10 U20 0.682927 0.884615
11 U21 0.682927 0.884615
12 MJZ 0.681818 0.943662
13 UD7 0.672727 0.985507
14 UFM 0.650485 0.971014
15 GUD 0.650485 0.971014
16 GDU 0.650485 0.971014
17 UPG 0.650485 0.971014
18 UD4 0.646018 0.971429
19 UDZ 0.637931 0.881579
20 UGB 0.62037 0.956522
21 UGA 0.62037 0.956522
22 U22 0.617188 0.8625
23 UPF 0.616822 0.917808
24 U2F 0.616822 0.917808
25 UAD 0.601852 0.942857
26 UDX 0.601852 0.942857
27 UFG 0.601852 0.917808
28 UDM 0.59292 0.943662
29 HWU 0.589744 0.930556
30 12V 0.589744 0.930556
31 USQ 0.576577 0.825
32 UDP 0.56 0.914286
33 UTP 0.558824 0.914286
34 G3N 0.557522 0.916667
35 UD0 0.546099 0.871795
36 660 0.545455 0.929577
37 URM 0.545455 0.929577
38 UPU 0.53271 0.942029
39 4RA 0.531915 0.883117
40 IUG 0.528455 0.814815
41 UNP 0.528302 0.888889
42 3UC 0.525862 0.917808
43 UAG API 0.519737 0.894737
44 UPP 0.508929 0.915493
45 491 0.5 0.728571
46 U5P 0.5 0.9
47 UDH 0.495575 0.844156
48 UDP GAL 0.491379 0.942857
49 UMA FGA LYS DAL DAL 0.487654 0.871795
50 2KH 0.481481 0.888889
51 2QR 0.471831 0.85
52 44P 0.471154 0.876712
53 C5G 0.462185 0.917808
54 Y6W 0.461538 0.891892
55 UDP UDP 0.457944 0.885714
56 2GW 0.456 0.930556
57 UP5 0.439394 0.833333
58 1GW 0.431818 0.893333
59 URI 0.428571 0.84058
60 U 0.428571 0.84058
61 4TC 0.422222 0.8125
62 PMP UD1 0.42 0.846154
63 CSV 0.417323 0.855263
64 CSQ 0.417323 0.855263
65 CJB 0.415842 0.826087
66 CXY 0.41129 0.891892
67 U U 0.409836 0.901408
68 U3P 0.40566 0.885714
69 UA3 0.40566 0.885714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SWG; Ligand: EPZ; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 3swg.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N4K I3P 0.01114 0.42788 2.35294
2 4JOB TLA 0.04213 0.40192 2.52525
3 5CX6 CDP 0.02783 0.40822 3.05882
4 1G6H ADP 0.02781 0.40962 3.11284
5 3W6X HZP 0.02956 0.40571 3.93013
6 5FJJ MAN 0.0172 0.45321 4
7 4U00 ADP 0.024 0.41549 4.09836
8 2PNC CLU 0.02004 0.41301 4.70588
9 5E5U MLI 0.01453 0.43277 5.02513
10 2Z8L NAG FUC SIA GAL 0.03563 0.40131 6.25
11 1GXU 2HP 0.02114 0.41607 6.59341
12 1H8P PC 0.003813 0.46419 7.33945
13 4PPF FLC 0.0255 0.42198 7.71429
14 4DXG NDG FUC SIA GAL 0.03104 0.40515 12.7451
15 3UEC ALA ARG TPO LYS 0.02591 0.41468 13.0137
16 2PQB GG9 0.0053 0.40432 40.8989
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