Receptor
PDB id Resolution Class Description Source Keywords
1KR3 2.5 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE METALLO BETA-LACTAMASE FROM BACTEROIDES FRAGILIS (CFIA) IN COMPLEX WITH THE TRICYCLIC I NHIBITOR SB-236050. BACTEROIDES FRAGILIS BETA SANDWICH PROTEIN-INHIBITOR COMPLEX METALLO BETA- LACTAMASE HYDROLASE
Ref.: IDENTIFICATION OF A SERIES OF TRICYCLIC NATURAL PRODUCTS AS POTENT BROAD-SPECTRUM INHIBITORS OF METALLO-BETA-LACTAMASES ANTIMICROB.AGENTS CHEMOTHER. V. 46 1880 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
113 A:602;
B:601;
Valid;
Valid;
none;
none;
Ki = 10 uM
322.267 C15 H14 O8 C[C@H...
NA A:501;
B:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
ZN A:301;
A:302;
B:401;
B:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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
1KR3 2.5 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE METALLO BETA-LACTAMASE FROM BACTEROIDES FRAGILIS (CFIA) IN COMPLEX WITH THE TRICYCLIC I NHIBITOR SB-236050. BACTEROIDES FRAGILIS BETA SANDWICH PROTEIN-INHIBITOR COMPLEX METALLO BETA- LACTAMASE HYDROLASE
Ref.: IDENTIFICATION OF A SERIES OF TRICYCLIC NATURAL PRODUCTS AS POTENT BROAD-SPECTRUM INHIBITORS OF METALLO-BETA-LACTAMASES ANTIMICROB.AGENTS CHEMOTHER. V. 46 1880 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 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....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 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....
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: 113; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 113 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KR3; Ligand: 113; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 1kr3.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OVR 5SP 0.02627 0.40434 0.877193
2 3PLS ANP 0.01796 0.40413 1.72414
3 5V3D FCN 0.007408 0.41453 2.06897
4 2I6A 5I5 0.02598 0.40302 2.58621
5 1V7C HEY 0.02766 0.41011 3.44828
6 2WOE AR6 0.005151 0.4393 3.87931
7 1Q8Y ADP 0.01743 0.41033 3.87931
8 5LVP ATP 0.01613 0.40227 3.87931
9 1X87 NAD 0.02427 0.40765 4.31034
10 2PT9 S4M 0.03279 0.40357 5.17241
11 2XK9 XK9 0.0169 0.42861 6.46552
12 4J56 FAD 0.04311 0.41538 6.46552
13 4H3P ANP 0.02249 0.40108 8.18966
14 1FEC FAD 0.04493 0.41591 9.48276
15 2J9D ADP 0.0107 0.42462 15.126
Pocket No.: 2; Query (leader) PDB : 1KR3; Ligand: 113; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 1kr3.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OFW ADX 0.04009 0.40706 1.92308
2 1V8B ADN 0.007544 0.42629 3.01724
3 4UDK BMA NDG 0.02409 0.40169 3.01724
4 3ORK AGS 0.005757 0.44449 3.44828
5 3E8N ATP 0.01847 0.42858 3.44828
6 4AXD ANP 0.0239 0.41903 4.31034
7 3AMN CBK 0.01953 0.41038 4.31034
8 4GBM A3P 0.02138 0.40976 4.74138
9 5KJU 6TO 0.01144 0.41639 5.17241
10 3GQI ACP 0.01739 0.40751 5.75221
11 5KWY C3S 0.01357 0.41702 9.91379
12 2BOY BHO 0.02024 0.40547 13.3621
13 1YAG ATP 0.03331 0.42791 20.8
14 2PUL ACP 0.009517 0.41806 24.1379
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