Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LKM A:1441;
Valid;
none;
ic50 = 85 uM
486.47 C23 H19 F N2 O7 S c1cc(...
SO4 A:1442;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
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: LKM; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 LKM 1 1
2 LK4 0.712644 0.913043
3 LK3 0.604396 0.789474
4 LK2 0.6 0.810811
5 LK1 0.6 0.810811
6 IK4 0.589474 0.913043
7 051 0.561905 0.891892
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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