Receptor
PDB id Resolution Class Description Source Keywords
1l2s 1.94 Å EC: 3.5.2.6 X-RAY CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE FROM E. COLI IN COMPLEX WITH A DOCK-PREDICTED NON-COVALENT INHIBITOR ESCHERICHIA COLI BETA-LACTAMASE/INHIBITOR COMPLEX CEPHALOSPORINASE HYDROLASE
Ref.: STRUCTURE-BASED DISCOVERY OF A NOVEL, NONCOVALENT INHIBITOR OF AMPC BETA-LACTAMASE. STRUCTURE V. 10 1013 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
STC A:1115;
B:2115;
B:3115;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 26 uM
317.769 C11 H8 Cl N O4 S2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PI5 1.49 Å EC: 3.5.2.6 STRUCTURE OF N289A MUTANT OF AMPC IN COMPLEX WITH SM2, CARBOXYPHENYLGLYCYLBORONIC ACID BEARING THE CEPHALOTHIN R1 S IDE CHAIN ESCHERICHIA COLI CRYSTAL STRUCTURE ENZYME INHIBITOR COMPLEX BETA-LACTAMASEHYDROLASE
Ref.: THERMODYNAMIC CYCLE ANALYSIS AND INHIBITOR DESIGN AGAINST BETA-LACTAMASE. BIOCHEMISTRY V. 42 14483 2003
Members (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1L2S Ki = 26 uM STC C11 H8 Cl N O4 S2 c1cc(ccc1N....
2 4OLD - 2UZ C7 H10 N2 O4 S C1C=C(NC(S....
3 4JXW Ki = 19 uM 1MW C15 H15 N O6 S2 c1cc(ccc1C....
4 4KZ8 Ki = 1.6 mM 1U6 C8 H12 N2 O2 S CCN1C(=O)C....
5 2HDU Ki = 5 mM F12 C7 H7 N O3 S CC(=O)Nc1c....
6 1KVL - KCP C14 H16 N2 O5 S2 CC1=C(N[C@....
7 1PI5 Ki = 17 nM SM2 C14 H14 B N O5 S B([C@H](c1....
8 2R9W Ki = 8 uM 23C C22 H15 N O6 c1ccc2c(c1....
9 2PU2 Ki = 37 uM DK2 C18 H13 N O7 c1cc(ccc1C....
10 1XGJ Ki = 1 uM HTC C12 H9 N O7 S2 c1cc(c(cc1....
11 1PI4 Ki = 37 nM SM3 C13 H14 B N O3 S B([C@H](c1....
12 1XGI Ki = 14 uM NST C11 H8 N2 O6 S2 c1cc(cc(c1....
13 3GV9 Ki = 7.5 mM GV9 C7 H7 N O3 S CC(=O)Nc1c....
14 1O07 - MXG C24 H36 N6 O9 S C[C@@H](C(....
15 3GTC Ki = 4.5 mM GTC C9 H13 N3 O2 S C1CC[C@H](....
16 4KZ3 Ki = 1.7 mM 1U1 C5 H4 Cl N O4 S2 c1c(c(sc1C....
17 4KZ7 Ki = 3.2 mM 1U5 C10 H14 O4 C[C@]12CC[....
18 2HDR Ki = 19 mM 4A3 C7 H7 N O3 c1cc(c(cc1....
19 1LL9 - AXL C16 H21 N3 O5 S CC1([C@@H]....
20 4JXS Ki = 18 uM 18U C13 H11 N O6 S2 c1cc(ccc1C....
21 2R9X Ki = 14 uM WH6 C23 H17 N O6 c1ccc2c(c1....
22 4KZ4 Ki = 0.07 mM 4A1 C10 H13 N O4 S CCCS(=O)(=....
23 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S C[C@H](C(=....
24 1L0G - SUC C12 H22 O11 C([C@@H]1[....
25 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B([C@H](c1....
26 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
27 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(N[C@....
28 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
29 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
30 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
31 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
32 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
33 3GSG Ki = 2 mM GF1 C12 H15 N O4 C[C@@H](C(....
34 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
35 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
36 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S C[C@@H]1CC....
37 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
38 5JOC - CIT C6 H8 O7 C(C(=O)O)C....
39 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
70% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1L2S Ki = 26 uM STC C11 H8 Cl N O4 S2 c1cc(ccc1N....
2 4OLD - 2UZ C7 H10 N2 O4 S C1C=C(NC(S....
3 4JXW Ki = 19 uM 1MW C15 H15 N O6 S2 c1cc(ccc1C....
4 4KZ8 Ki = 1.6 mM 1U6 C8 H12 N2 O2 S CCN1C(=O)C....
5 2HDU Ki = 5 mM F12 C7 H7 N O3 S CC(=O)Nc1c....
6 1KVL - KCP C14 H16 N2 O5 S2 CC1=C(N[C@....
7 1PI5 Ki = 17 nM SM2 C14 H14 B N O5 S B([C@H](c1....
8 2R9W Ki = 8 uM 23C C22 H15 N O6 c1ccc2c(c1....
9 2PU2 Ki = 37 uM DK2 C18 H13 N O7 c1cc(ccc1C....
10 1XGJ Ki = 1 uM HTC C12 H9 N O7 S2 c1cc(c(cc1....
11 1PI4 Ki = 37 nM SM3 C13 H14 B N O3 S B([C@H](c1....
12 1XGI Ki = 14 uM NST C11 H8 N2 O6 S2 c1cc(cc(c1....
13 3GV9 Ki = 7.5 mM GV9 C7 H7 N O3 S CC(=O)Nc1c....
14 1O07 - MXG C24 H36 N6 O9 S C[C@@H](C(....
15 3GTC Ki = 4.5 mM GTC C9 H13 N3 O2 S C1CC[C@H](....
16 4KZ3 Ki = 1.7 mM 1U1 C5 H4 Cl N O4 S2 c1c(c(sc1C....
17 4KZ7 Ki = 3.2 mM 1U5 C10 H14 O4 C[C@]12CC[....
18 2HDR Ki = 19 mM 4A3 C7 H7 N O3 c1cc(c(cc1....
19 1LL9 - AXL C16 H21 N3 O5 S CC1([C@@H]....
20 4JXS Ki = 18 uM 18U C13 H11 N O6 S2 c1cc(ccc1C....
21 2R9X Ki = 14 uM WH6 C23 H17 N O6 c1ccc2c(c1....
22 4KZ4 Ki = 0.07 mM 4A1 C10 H13 N O4 S CCCS(=O)(=....
23 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S C[C@H](C(=....
24 1L0G - SUC C12 H22 O11 C([C@@H]1[....
25 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B([C@H](c1....
26 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
27 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(N[C@....
28 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
29 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
30 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
31 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
32 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
33 3GSG Ki = 2 mM GF1 C12 H15 N O4 C[C@@H](C(....
34 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
35 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
36 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S C[C@@H]1CC....
37 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
38 5JOC - CIT C6 H8 O7 C(C(=O)O)C....
39 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1L2S Ki = 26 uM STC C11 H8 Cl N O4 S2 c1cc(ccc1N....
2 4OLD - 2UZ C7 H10 N2 O4 S C1C=C(NC(S....
3 4JXW Ki = 19 uM 1MW C15 H15 N O6 S2 c1cc(ccc1C....
4 4KZ8 Ki = 1.6 mM 1U6 C8 H12 N2 O2 S CCN1C(=O)C....
5 2HDU Ki = 5 mM F12 C7 H7 N O3 S CC(=O)Nc1c....
6 1KVL - KCP C14 H16 N2 O5 S2 CC1=C(N[C@....
7 1PI5 Ki = 17 nM SM2 C14 H14 B N O5 S B([C@H](c1....
8 2R9W Ki = 8 uM 23C C22 H15 N O6 c1ccc2c(c1....
9 2PU2 Ki = 37 uM DK2 C18 H13 N O7 c1cc(ccc1C....
10 1XGJ Ki = 1 uM HTC C12 H9 N O7 S2 c1cc(c(cc1....
11 1PI4 Ki = 37 nM SM3 C13 H14 B N O3 S B([C@H](c1....
12 1XGI Ki = 14 uM NST C11 H8 N2 O6 S2 c1cc(cc(c1....
13 3GV9 Ki = 7.5 mM GV9 C7 H7 N O3 S CC(=O)Nc1c....
14 1O07 - MXG C24 H36 N6 O9 S C[C@@H](C(....
15 3GTC Ki = 4.5 mM GTC C9 H13 N3 O2 S C1CC[C@H](....
16 4KZ3 Ki = 1.7 mM 1U1 C5 H4 Cl N O4 S2 c1c(c(sc1C....
17 4KZ7 Ki = 3.2 mM 1U5 C10 H14 O4 C[C@]12CC[....
18 2HDR Ki = 19 mM 4A3 C7 H7 N O3 c1cc(c(cc1....
19 1LL9 - AXL C16 H21 N3 O5 S CC1([C@@H]....
20 4JXS Ki = 18 uM 18U C13 H11 N O6 S2 c1cc(ccc1C....
21 2R9X Ki = 14 uM WH6 C23 H17 N O6 c1ccc2c(c1....
22 4KZ4 Ki = 0.07 mM 4A1 C10 H13 N O4 S CCCS(=O)(=....
23 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S C[C@H](C(=....
24 1L0G - SUC C12 H22 O11 C([C@@H]1[....
25 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B([C@H](c1....
26 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
27 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(N[C@....
28 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
29 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
30 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
31 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
32 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
33 3GSG Ki = 2 mM GF1 C12 H15 N O4 C[C@@H](C(....
34 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
35 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
36 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S C[C@@H]1CC....
37 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
38 5JOC - CIT C6 H8 O7 C(C(=O)O)C....
39 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
40 5K1F Ki = 16.2 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
41 5K1D Ki = 20.8 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: STC; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 STC 1 1
2 NST 0.492537 0.784615
3 HTC 0.46875 0.85
4 NZ9 0.465517 0.813559
5 18U 0.409091 0.816667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PI5; Ligand: SM2; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 1pi5.bio2) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4UA7 3GK 0.0002255 0.52506
2 4UA7 3GK 0.0002279 0.52482
3 1YQC GLV 0.02298 0.43956
4 5IGL BMF 0.04689 0.41163
Pocket No.: 2; Query (leader) PDB : 1PI5; Ligand: SM2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1pi5.bio2) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 3; Query (leader) PDB : 1PI5; Ligand: SM2; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 1pi5.bio1) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4UA7 3GK 0.0001607 0.53725
2 4UA7 3GK 0.000166 0.5365
3 2Z48 NGA 0.03036 0.42616
4 4PEG 5GP 0.04271 0.41762
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