Receptor
PDB id Resolution Class Description Source Keywords
1JJE 1.8 Å EC: 3.5.2.6 IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN WITH A BIARYL SUCCINIC ACID INHIBITOR (11) PSEUDOMONAS AERUGINOSA METALLO-BETA-LACTAMASE INHIBITOR SUCCINIC ACID INHIBITOR IMETALLO-BETA-LACTAMASE HYDROLASE
Ref.: SUCCINIC ACIDS AS POTENT INHIBITORS OF PLASMID-BORN METALLO-BETA-LACTAMASE. J.BIOL.CHEM. V. 276 31913 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:260;
B:260;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
BYS A:250;
B:250;
Valid;
Valid;
none;
none;
ic50 = 0.0037 uM
342.343 C19 H18 O6 c1ccc...
ZN A:251;
A:252;
A:261;
B:251;
B:252;
B:261;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JJE 1.8 Å EC: 3.5.2.6 IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN WITH A BIARYL SUCCINIC ACID INHIBITOR (11) PSEUDOMONAS AERUGINOSA METALLO-BETA-LACTAMASE INHIBITOR SUCCINIC ACID INHIBITOR IMETALLO-BETA-LACTAMASE HYDROLASE
Ref.: SUCCINIC ACIDS AS POTENT INHIBITORS OF PLASMID-BORN METALLO-BETA-LACTAMASE. J.BIOL.CHEM. V. 276 31913 2001
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
2 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
3 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
4 2DOO ic50 = 0.7 uM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
5 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
6 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
7 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
8 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
9 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
2 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
3 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
4 2DOO ic50 = 0.7 uM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
5 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
6 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
7 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
8 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
9 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 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 5Y6D ic50 = 54.8 nM 8PL C12 H14 F N O3 S C[C@H](CS)....
5 5FQC ic50 = 0.003 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
6 5NI0 ic50 = 1.89 uM 8XW C14 H21 O4 P S CC(=O)SC[C....
7 5NHZ ic50 = 4.7 uM 8XZ C13 H19 O4 P S CC(=O)SC[C....
8 2WHG - FLC C6 H5 O7 C(C(=O)[O-....
9 5LCA ic50 = 32.8 uM B06 C16 H10 F3 N O3 c1cc(cc(c1....
10 6EW3 ic50 = 0.04 nM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
11 5LSC ic50 = 20 uM 752 C18 H13 N5 O3 S2 c1ccc(c(c1....
12 6HF5 ic50 = 6.7 uM G1N C9 H7 N3 O4 S2 c1cc(cnc1)....
13 5ACW Kd = 145 uM RHU C4 H4 F3 N3 S Cn1c(nnc1S....
14 5LM6 ic50 = 7.7 uM H32 C15 H10 F N O4 c1cc2c(c(c....
15 5Y6E ic50 = 13.7 nM 8PO C12 H15 N O4 S C[C@H](CS)....
16 5MXR ic50 = 1.9 uM JTY C10 H8 N2 O4 S2 c1ccc(cc1)....
17 5LCH ic50 = 20.3 uM 6TU C19 H17 N O4 COc1cccc(c....
18 5MXQ ic50 = 6.2 uM U8K C12 H10 N2 O4 S c1ccc(cc1)....
19 2YZ3 Ki = 220 nM M5P C12 H16 O2 S c1ccc(cc1)....
20 5MM9 ic50 = 0.38 uM 8SH C15 H25 O3 P S CCOP(=O)([....
21 5ACX Kd = 9 uM WL3 C14 H9 F O3 c1ccc(c(c1....
22 5LCF ic50 = 17.8 uM 6TJ C15 H11 N O3 c1ccc(cc1)....
23 5N4S ic50 = 0.055 uM R38 C15 H18 N2 O3 S C[C@H](CS)....
24 6EUM ic50 = 0.3 uM BY5 C9 H5 F3 O2 S c1cc(c(c(c....
25 6EWE ic50 = 3.1 uM C0W C11 H8 O2 S2 c1ccc2c(c1....
26 6F2N ic50 = 0.2 uM CF8 C20 H16 O2 S c1ccc2cc(c....
27 1MQO - CIT C6 H8 O7 C(C(=O)O)C....
28 5FQB ic50 = 0.3 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
29 4TYT ic50 = 0.02 uM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
30 5N55 Kd = 1.03 uM 8NN C21 H16 Cl N3 O4 c1ccc2c(c1....
31 5N58 Kd = 0.8 uM 93W C21 H16 Cl N3 O4 c1ccc2c(c1....
32 5LE1 ic50 = 10.6 uM 6UW C16 H11 Cl F N O3 c1cc2c(c(c....
33 5NDB - 8TW C7 H8 Cl2 O4 S C1=S[C@H]2....
34 5YPI - 8YF C12 H19 N3 O5 S [H]/N=C/NC....
35 5ZGE - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
36 5ZGR - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
37 5YPM - 8YL C17 H27 N3 O6 S C[C@@H]1[C....
38 5ZGQ - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
39 4EY2 - 0RM C17 H22 N2 O7 S CC1([C@@H]....
40 5YPL - HIW C12 H19 N3 O5 S [H]/N=CNCC....
41 5ZGP - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
42 5ZGI - SIN C4 H6 O4 C(CC(=O)O)....
43 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
44 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
45 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
46 2DOO ic50 = 0.7 uM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
47 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
48 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
49 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
50 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
51 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
52 4EYF - PNK C16 H20 N2 O5 S CC1([C@@H]....
53 4EYB - 0WO C19 H21 N3 O6 S Cc1c(c(no1....
54 4EYL - 0RV C17 H25 N3 O6 S CC1=C(C(=N....
55 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BYS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BYS 1 1
2 BDS 0.803922 1
3 I2E 0.451613 0.763158
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JJE; Ligand: BYS; 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: 1jje.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JJE; Ligand: BYS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1jje.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JJE; Ligand: BYS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1jje.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1JJE; Ligand: BYS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1jje.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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