Receptor
PDB id Resolution Class Description Source Keywords
4UAG 1.66 Å EC: 6.3.2.9 UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE ESCHERICHIA COLI LIGASE PEPTIDOGLYCAN SYNTHESIS MURD ADP-FORMING ENZYME
Ref.: DETERMINATION OF THE MURD MECHANISM THROUGH CRYSTALLOGRAPHIC ANALYSIS OF ENZYME COMPLEXES. J.MOL.BIOL. V. 289 579 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:461;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
UAG A:460;
Valid;
none;
submit data
879.608 C28 H43 N5 O23 P2 C[C@@...
UNX A:992;
Invalid;
none;
submit data n/a n/a X n/a
UNX UNX UNX A:987;
Invalid;
none;
submit data n/a n/a n/a n/a
UNX UNX UNX UNX A:988;
Invalid;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VTD 1.94 Å EC: 6.3.2.9 CRYSTAL STRUCTURE OF MURD LIGASE IN COMPLEX WITH D-GLU CONTAINING SULFONAMIDE INHIBITOR ESCHERICHIA COLI MURD-INHIBITOR COMPLEX PEPTIDOGLYCAN SYNTHESIS NUCLEOTIDE-BINDING SULFONAMIDE INHIBITOR MURD LIGASE ATP-BINDING CELL DIVISION LIGASE CYTOPLASM CELL SHAPE CELL CYCLE CELL WALL BIOGENESIS/DEGRADATION
Ref.: NOVEL NAPHTHALENE-N-SULFONYL-D-GLUTAMIC ACID DERIVATIVES AS INHIBITORS OF MURD, A KEY PEPTIDOGLYCAN BIOSYNTHESIS ENZYME. J.MED.CHEM. V. 51 7486 2008
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UAG - UAG C28 H43 N5 O23 P2 C[C@@H](C(....
2 2VTE ic50 = 105 uM IK4 C23 H20 N2 O7 S c1cc(ccc1C....
3 2XPC ic50 = 182 uM 051 C26 H23 F N2 O7 S c1cc(c(cc1....
4 2UUP ic50 = 105 uM LK4 C23 H20 N2 O7 S c1cc(ccc1C....
5 2JFH Ki = 240 uM LK1 C19 H23 N O7 S CCCCOc1ccc....
6 5A5F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2Y68 ic50 = 253 uM T04 C23 H20 F N3 O6 S2 c1cc(ccc1C....
8 2UUO ic50 = 170 uM LK3 C20 H25 N O7 S CCCCCOc1cc....
9 2X5O ic50 = 85 uM VSV C23 H21 N3 O7 S c1cc(cc(c1....
10 1UAG - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
11 2JFF Ki = 240 uM LK2 C19 H23 N O7 S CCCCOc1ccc....
12 2Y66 - N04 C23 H20 N2 O8 S c1cc(cc(c1....
13 1EEH - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
14 2VTD ic50 = 85 uM LKM C23 H19 F N2 O7 S c1cc(c(cc1....
15 2Y67 ic50 = 292 uM N21 C22 H20 N2 O9 S2 c1cc(ccc1C....
16 2UAG - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
17 2JFG - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
18 3UAG - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UAG - UAG C28 H43 N5 O23 P2 C[C@@H](C(....
2 2VTE ic50 = 105 uM IK4 C23 H20 N2 O7 S c1cc(ccc1C....
3 2XPC ic50 = 182 uM 051 C26 H23 F N2 O7 S c1cc(c(cc1....
4 2UUP ic50 = 105 uM LK4 C23 H20 N2 O7 S c1cc(ccc1C....
5 2JFH Ki = 240 uM LK1 C19 H23 N O7 S CCCCOc1ccc....
6 5A5F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2Y68 ic50 = 253 uM T04 C23 H20 F N3 O6 S2 c1cc(ccc1C....
8 2UUO ic50 = 170 uM LK3 C20 H25 N O7 S CCCCCOc1cc....
9 2X5O ic50 = 85 uM VSV C23 H21 N3 O7 S c1cc(cc(c1....
10 1UAG - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
11 2JFF Ki = 240 uM LK2 C19 H23 N O7 S CCCCOc1ccc....
12 2Y66 - N04 C23 H20 N2 O8 S c1cc(cc(c1....
13 1EEH - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
14 2VTD ic50 = 85 uM LKM C23 H19 F N2 O7 S c1cc(c(cc1....
15 2Y67 ic50 = 292 uM N21 C22 H20 N2 O9 S2 c1cc(ccc1C....
16 2UAG - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
17 2JFG - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
18 3UAG - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UAG - UAG C28 H43 N5 O23 P2 C[C@@H](C(....
2 2VTE ic50 = 105 uM IK4 C23 H20 N2 O7 S c1cc(ccc1C....
3 2XPC ic50 = 182 uM 051 C26 H23 F N2 O7 S c1cc(c(cc1....
4 2UUP ic50 = 105 uM LK4 C23 H20 N2 O7 S c1cc(ccc1C....
5 2JFH Ki = 240 uM LK1 C19 H23 N O7 S CCCCOc1ccc....
6 5A5F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2Y68 ic50 = 253 uM T04 C23 H20 F N3 O6 S2 c1cc(ccc1C....
8 2UUO ic50 = 170 uM LK3 C20 H25 N O7 S CCCCCOc1cc....
9 2X5O ic50 = 85 uM VSV C23 H21 N3 O7 S c1cc(cc(c1....
10 1UAG - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
11 2JFF Ki = 240 uM LK2 C19 H23 N O7 S CCCCOc1ccc....
12 2Y66 - N04 C23 H20 N2 O8 S c1cc(cc(c1....
13 1EEH - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
14 2VTD ic50 = 85 uM LKM C23 H19 F N2 O7 S c1cc(c(cc1....
15 2Y67 ic50 = 292 uM N21 C22 H20 N2 O9 S2 c1cc(ccc1C....
16 2UAG - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
17 2JFG - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
18 3UAG - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UAG; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 UAG 1 1
2 UML 0.84058 0.935897
3 UMA 0.822581 0.945205
4 EPZ 0.75 0.945205
5 EEB 0.703125 0.932432
6 EPU 0.626866 0.906667
7 UAG API 0.620253 0.947368
8 UD1 0.617188 0.931507
9 UD2 0.617188 0.931507
10 U20 0.589041 0.8875
11 U21 0.589041 0.8875
12 HP7 0.571429 0.917808
13 UD7 0.559702 0.931507
14 MJZ 0.555556 0.918919
15 UDZ 0.546763 0.860759
16 UMA FGA LYS DAL DAL 0.546512 0.923077
17 UD4 0.540146 0.918919
18 U22 0.536424 0.9125
19 GDU 0.523438 0.917808
20 UFM 0.523438 0.917808
21 GUD 0.523438 0.917808
22 UPG 0.523438 0.917808
23 U2F 0.5 0.87013
24 UPF 0.5 0.87013
25 HWU 0.496454 0.881579
26 12V 0.496454 0.881579
27 UDM 0.49635 0.918919
28 UGB 0.492537 0.90411
29 UGA 0.492537 0.90411
30 UAD 0.488722 0.917808
31 UDX 0.488722 0.917808
32 UFG 0.488722 0.87013
33 USQ 0.481481 0.807229
34 UD0 0.472727 0.851852
35 4RA 0.469512 0.839506
36 G3N 0.467153 0.918919
37 IUG 0.44898 0.776471
38 UTP 0.448819 0.864865
39 UDP 0.448 0.864865
40 660 0.444444 0.905405
41 URM 0.444444 0.905405
42 UPP 0.437037 0.866667
43 3UC 0.432624 0.87013
44 UPU 0.431818 0.890411
45 UNP 0.427481 0.842105
46 MU2 0.426471 0.675676
47 3LT 0.419118 0.675676
48 2QR 0.418182 0.853659
49 UDH 0.416058 0.871795
50 UDP GAL 0.404255 0.891892
51 C5G 0.401408 0.87013
52 U5P 0.4 0.851351
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VTD; Ligand: LKM; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 2vtd.bio1) has 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OPC PGT 0.001061 0.41862 2.47191
2 4OPC FDA 0.001992 0.4064 2.47191
3 1MO9 FAD 0.00176 0.40068 2.47191
4 2VOS ADP 0.000000112 0.40617 3.14607
5 1CER NAD 0.001337 0.45012 3.32326
6 1W78 PD8 0.0000128 0.413 4.2654
7 1JBW ACQ 0.000005064 0.40299 4.90654
8 5N53 8NB 0.03693 0.42798 7.69231
9 1P3D ANP 0.00000006061 0.4055 28.3146
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