Receptor
PDB id Resolution Class Description Source Keywords
1PZP 1.45 Å EC: 3.5.2.6 TEM-1 BETA-LACTAMASE IN COMPLEX WITH A NOVEL, CORE- DISRUPTING, ALLOSTERIC INHIBITOR ESCHERICHIA COLI BETA-LACTAMASE NOVEL ALLOSTERIC INHIBITOR CORE-DISRUPTIONCRYSTAL STRUCTURE HYDROLASE
Ref.: ALLOSTERIC INHIBITION THROUGH CORE DISRUPTION. J.MOL.BIOL. V. 336 1283 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FTA A:300;
A:301;
Valid;
Valid;
none;
none;
Ki = 480 uM
303.321 C16 H13 N7 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PZO 1.9 Å EC: 3.5.2.6 TEM-1 BETA-LACTAMASE IN COMPLEX WITH A NOVEL, CORE- DISRUPTING, ALLOSTERIC INHIBITOR ESCHERICHIA COLI BETA-LACTAMASE NOVEL ALLOSTERIC INHIBITOR CORE-DISRUPTIONCRYSTAL STRUCTURE HYDROLASE
Ref.: ALLOSTERIC INHIBITION THROUGH CORE DISRUPTION. J.MOL.BIOL. V. 336 1283 2004
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
2 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
3 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
4 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
5 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
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 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
2 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
3 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
4 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
5 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
6 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
7 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
8 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
9 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5EOE - CIT C6 H8 O7 C(C(=O)O)C....
2 5EOO - CIT C6 H8 O7 C(C(=O)O)C....
3 3BFF - FPM C12 H15 N O5 S C[C@H]([C@....
4 5UJ3 - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
5 5UJ4 - SFR C12 H17 N O6 S C[C@H]([C@....
6 6B68 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
7 6B6F - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
8 6B69 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
9 6B6A - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
10 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
11 6B6C - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
12 6B6D - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
13 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
14 6B6E - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
15 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
16 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
17 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
18 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
19 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
20 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
21 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
22 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
23 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
24 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
25 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
26 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
27 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
28 5FQJ - 6NT C6 H4 N4 O2 c1cc2c(cc1....
29 5FQK Kd = 15.8 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
30 5NE2 Ki = 84 pM DGL C5 H9 N O4 C(CC(=O)O)....
31 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
32 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
33 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
34 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
35 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
36 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
37 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
38 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
39 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
40 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
41 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
42 1W7F - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FTA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FTA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PZO; Ligand: CBT; 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: 1pzo.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PZO; Ligand: CBT; 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: 1pzo.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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