Receptor
PDB id Resolution Class Description Source Keywords
5N58 1.96 Å EC: 7.-.-.- DI-ZINC VIM-5 METALLO-BETA-LACTAMASE IN COMPLEX WITH (1-CHLO HYDROXYISOQUINOLINE-3-CARBONYL)-D-TRYPTOPHAN (COMPOUND 1) KLEBSIELLA PNEUMONIAE METALLO-BETA-LACTAMASE INHIBITOR COMPLEX ANTIBIOTIC RESISHYDROLASE
Ref.: CRYSTALLOGRAPHIC ANALYSES OF ISOQUINOLINE COMPLEXES NEW MODE OF METALLO-BETA-LACTAMASE INHIBITION. CHEM. COMMUN. (CAMB.) V. 53 5806 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:505;
A:501;
B:501;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
GOL A:503;
A:504;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
93W B:502;
A:502;
Valid;
Valid;
none;
none;
Kd = 0.8 uM
409.822 C21 H16 Cl N3 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N58 1.96 Å EC: 7.-.-.- DI-ZINC VIM-5 METALLO-BETA-LACTAMASE IN COMPLEX WITH (1-CHLO HYDROXYISOQUINOLINE-3-CARBONYL)-D-TRYPTOPHAN (COMPOUND 1) KLEBSIELLA PNEUMONIAE METALLO-BETA-LACTAMASE INHIBITOR COMPLEX ANTIBIOTIC RESISHYDROLASE
Ref.: CRYSTALLOGRAPHIC ANALYSES OF ISOQUINOLINE COMPLEXES NEW MODE OF METALLO-BETA-LACTAMASE INHIBITION. CHEM. COMMUN. (CAMB.) V. 53 5806 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5N55 Kd = 1.03 uM 8NN C21 H16 Cl N3 O4 c1ccc2c(c1....
2 5N58 Kd = 0.8 uM 93W C21 H16 Cl N3 O4 c1ccc2c(c1....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 5N4T ic50 = 1.06 uM R59 C15 H18 N2 O3 S C[C@H](CS)....
2 5FQC ic50 = 0.003 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
3 5NI0 ic50 = 1.89 uM 8XW C14 H21 O4 P S CC(=O)SC[C....
4 5NHZ ic50 = 4.7 uM 8XZ C13 H19 O4 P S CC(=O)SC[C....
5 2WHG - FLC C6 H5 O7 C(C(=O)[O-....
6 5LCA ic50 = 32.8 uM B06 C16 H10 F3 N O3 c1cc(cc(c1....
7 5LSC ic50 = 20 uM 752 C18 H13 N5 O3 S2 c1ccc(c(c1....
8 5ACW Kd = 145 uM RHU C4 H4 F3 N3 S Cn1c(nnc1S....
9 5LM6 ic50 = 7.7 uM H32 C15 H10 F N O4 c1cc2c(c(c....
10 5LCH ic50 = 20.3 uM 6TU C19 H17 N O4 COc1cccc(c....
11 2YZ3 Ki = 220 nM M5P C12 H16 O2 S c1ccc(cc1)....
12 5MM9 ic50 = 0.38 uM 8SH C15 H25 O3 P S CCOP(=O)([....
13 5ACX Kd = 9 uM WL3 C14 H9 F O3 c1ccc(c(c1....
14 5LCF ic50 = 17.8 uM 6TJ C15 H11 N O3 c1ccc(cc1)....
15 5N4S ic50 = 0.055 uM R38 C15 H18 N2 O3 S C[C@H](CS)....
16 5N55 Kd = 1.03 uM 8NN C21 H16 Cl N3 O4 c1ccc2c(c1....
17 5N58 Kd = 0.8 uM 93W C21 H16 Cl N3 O4 c1ccc2c(c1....
18 5LE1 ic50 = 10.6 uM 6UW C16 H11 Cl F N O3 c1cc2c(c(c....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1HLK Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
2 1KR3 Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
3 5N4T ic50 = 1.06 uM R59 C15 H18 N2 O3 S C[C@H](CS)....
4 5FQC ic50 = 0.003 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
5 5NI0 ic50 = 1.89 uM 8XW C14 H21 O4 P S CC(=O)SC[C....
6 5NHZ ic50 = 4.7 uM 8XZ C13 H19 O4 P S CC(=O)SC[C....
7 2WHG - FLC C6 H5 O7 C(C(=O)[O-....
8 5LCA ic50 = 32.8 uM B06 C16 H10 F3 N O3 c1cc(cc(c1....
9 5LSC ic50 = 20 uM 752 C18 H13 N5 O3 S2 c1ccc(c(c1....
10 5ACW Kd = 145 uM RHU C4 H4 F3 N3 S Cn1c(nnc1S....
11 5LM6 ic50 = 7.7 uM H32 C15 H10 F N O4 c1cc2c(c(c....
12 5LCH ic50 = 20.3 uM 6TU C19 H17 N O4 COc1cccc(c....
13 2YZ3 Ki = 220 nM M5P C12 H16 O2 S c1ccc(cc1)....
14 5MM9 ic50 = 0.38 uM 8SH C15 H25 O3 P S CCOP(=O)([....
15 5ACX Kd = 9 uM WL3 C14 H9 F O3 c1ccc(c(c1....
16 5LCF ic50 = 17.8 uM 6TJ C15 H11 N O3 c1ccc(cc1)....
17 5N4S ic50 = 0.055 uM R38 C15 H18 N2 O3 S C[C@H](CS)....
18 1MQO - CIT C6 H8 O7 C(C(=O)O)C....
19 5FQB ic50 = 0.3 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
20 4TYT ic50 = 0.02 uM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
21 5N55 Kd = 1.03 uM 8NN C21 H16 Cl N3 O4 c1ccc2c(c1....
22 5N58 Kd = 0.8 uM 93W C21 H16 Cl N3 O4 c1ccc2c(c1....
23 5LE1 ic50 = 10.6 uM 6UW C16 H11 Cl F N O3 c1cc2c(c(c....
24 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
25 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
26 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
27 2DOO ic50 = 0.7 uM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
28 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
29 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
30 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
31 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
32 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
33 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 93W; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 93W 1 1
2 8NN 1 1
3 FNT 0.518987 0.839286
4 R59 0.494118 0.616667
5 R38 0.494118 0.616667
6 UN9 0.4625 0.830508
7 19L 0.424779 0.671429
8 0ZN 0.421569 0.639344
9 KAW 0.420561 0.672131
10 LSW 0.413462 0.619048
11 X95 0.413462 0.619048
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N58; Ligand: 93W; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 5n58.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ABI NAD 0.02317 0.40492 2.63158
2 4AFK FLC 0.03227 0.40503 3.38346
3 4Z3X MTE 0.03227 0.42045 3.91061
4 4Z3X 4KX 0.03464 0.42001 3.91061
5 1NM5 NAP 0.0476 0.4068 4.51128
6 1NM5 NAD 0.04903 0.4068 4.51128
7 5X8G S0N 0.03593 0.41187 7.5188
8 4A05 CTT 0.01098 0.40195 7.89474
9 2CUL FAD 0.009205 0.43071 8.18966
10 5EW0 3C7 0.0003723 0.48352 38.4615
11 2GKL PD2 0.001455 0.4379 40.0881
Pocket No.: 2; Query (leader) PDB : 5N58; Ligand: 93W; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 5n58.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WCA FPS 0.01213 0.41762 9.02256
2 5BXV MGP 0.02177 0.40034 13.5417
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