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 X *
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 CONTA SULFONAMIDE INHIBITOR ESCHERICHIA COLI MURD-INHIBITOR COMPLEX PEPTIDOGLYCAN SYNTHESIS NUCLEOTIDE-SULFONAMIDE INHIBITOR MURD LIGASE ATP-BINDING CELL DIVISLIGASE CYTOPLASM CELL SHAPE CELL CYCLE CELL WALL BIOGENESIS/DEGRADATION
Ref.: NOVEL NAPHTHALENE-N-SULFONYL-D-GLUTAMIC ACID DERIVA INHIBITORS OF MURD, A KEY PEPTIDOGLYCAN BIOSYNTHESI 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: 55
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 0.622642 0.935065
8 UD2 0.617188 0.931507
9 UD1 0.617188 0.931507
10 U21 0.589041 0.8875
11 U20 0.589041 0.8875
12 HP7 0.571429 0.917808
13 UD7 0.559702 0.931507
14 MJZ 0.555556 0.918919
15 F5G 0.551471 0.931507
16 UDZ 0.546763 0.860759
17 UMA FGA LYS DAL DAL 0.543353 0.9
18 UD4 0.540146 0.918919
19 F5P 0.540146 0.918919
20 U22 0.536424 0.9125
21 GDU 0.523438 0.917808
22 GUD 0.523438 0.917808
23 UPG 0.523438 0.917808
24 UFM 0.523438 0.917808
25 UPF 0.5 0.87013
26 U2F 0.5 0.87013
27 12V 0.496454 0.881579
28 HWU 0.496454 0.881579
29 UDM 0.49635 0.918919
30 UGA 0.492537 0.90411
31 UGB 0.492537 0.90411
32 UFG 0.488722 0.87013
33 UAD 0.488722 0.917808
34 UDX 0.488722 0.917808
35 USQ 0.481481 0.807229
36 UD0 0.472727 0.851852
37 4RA 0.469512 0.839506
38 G3N 0.467153 0.918919
39 IUG 0.44898 0.776471
40 UTP 0.448819 0.864865
41 UDP 0.448 0.864865
42 URM 0.444444 0.905405
43 660 0.444444 0.905405
44 UPP 0.437037 0.866667
45 3UC 0.432624 0.87013
46 UPU 0.431818 0.890411
47 UNP 0.427481 0.842105
48 MU2 0.426471 0.675676
49 3LT 0.419118 0.675676
50 2QR 0.418182 0.853659
51 UDH 0.416058 0.871795
52 UDP ALA FGA CYS DAL DAL MUB C C A9Z 0.415966 0.784946
53 C5G 0.401408 0.87013
54 U 0.4 0.851351
55 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 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: 2vtd.bio1) has 56 residues
No: Leader PDB Ligand Sequence Similarity
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