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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: 71
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 UAG 0.75 0.945205
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 F5G 0.660714 0.985507
15 UFM 0.650485 0.971014
16 GDU 0.650485 0.971014
17 UPG 0.650485 0.971014
18 GUD 0.650485 0.971014
19 UD4 0.646018 0.971429
20 F5P 0.646018 0.971429
21 UDZ 0.637931 0.881579
22 UGB 0.62037 0.956522
23 UGA 0.62037 0.956522
24 U22 0.617188 0.8625
25 U2F 0.616822 0.917808
26 UPF 0.616822 0.917808
27 UAD 0.601852 0.942857
28 UDX 0.601852 0.942857
29 UFG 0.601852 0.917808
30 UDM 0.59292 0.943662
31 HWU 0.589744 0.930556
32 12V 0.589744 0.930556
33 USQ 0.576577 0.825
34 UDP 0.56 0.914286
35 UTP 0.558824 0.914286
36 G3N 0.557522 0.916667
37 UD0 0.546099 0.871795
38 660 0.545455 0.929577
39 URM 0.545455 0.929577
40 UPU 0.53271 0.942029
41 4RA 0.531915 0.883117
42 IUG 0.528455 0.814815
43 UNP 0.528302 0.888889
44 3UC 0.525862 0.917808
45 UAG API 0.522876 0.883117
46 UPP 0.508929 0.915493
47 U 0.5 0.9
48 491 0.5 0.728571
49 U5P 0.5 0.9
50 UDH 0.495575 0.844156
51 UMA FGA LYS DAL DAL 0.484663 0.85
52 2KH 0.481481 0.888889
53 2QR 0.471831 0.85
54 44P 0.471154 0.876712
55 C5G 0.462185 0.917808
56 Y6W 0.461538 0.891892
57 UDP UDP 0.457944 0.885714
58 2GW 0.456 0.930556
59 UP5 0.439394 0.833333
60 1GW 0.431818 0.893333
61 URI 0.428571 0.84058
62 4TC 0.422222 0.8125
63 CSV 0.417323 0.855263
64 CSQ 0.417323 0.855263
65 PMP UD1 0.417219 0.860759
66 CJB 0.415842 0.826087
67 CXY 0.41129 0.891892
68 U U 0.409836 0.901408
69 U3P 0.40566 0.885714
70 UA3 0.40566 0.885714
71 G U 0.402878 0.771084
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SWG; Ligand: EPZ; Similar sites found with APoc: 33
This union binding pocket(no: 1) in the query (biounit: 3swg.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5O2J 2PO 1.8315
2 1N4K I3P 2.35294
3 4JOB TLA 2.52525
4 5CX6 CDP 3.05882
5 1G6H ADP 3.11284
6 5JVB 2PO 3.21429
7 4LHD GLY 3.29412
8 2PEL LBT 3.38983
9 2XOC ADP 3.44828
10 3W6X HZP 3.93013
11 5FJJ MAN 4
12 4U00 ADP 4.09836
13 1WRA PC 4.22078
14 2PNC CLU 4.70588
15 5E5U MLI 5.02513
16 1NE7 16G 5.53633
17 4X5S AZM 5.60345
18 2Z8L NAG FUC SIA GAL 6.25
19 1XX6 ADP 6.28272
20 1GXU 2HP 6.59341
21 1H8P PC 7.33945
22 4PPF FLC 7.71429
23 4G7A AZM 8.06452
24 1DCP HBI 9.61539
25 6C0B MLI 12.1795
26 4PYA 2X3 12.4224
27 4DXG NDG FUC SIA GAL 12.7451
28 3UEC ALA ARG TPO LYS 13.0137
29 4JLS 3ZE 13.8158
30 5LQ8 GB 39.0071
31 2PQB GG9 40.8989
32 1RF6 GPJ 45.4118
33 1RF6 S3P 45.4118
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