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 (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1LL9 - AXL C16 H21 N3 O5 S CC1(C(NC(S....
2 1L2S Ki = 26 uM STC C11 H8 Cl N O4 S2 c1cc(ccc1N....
3 4OLD - 2UZ C7 H10 N2 O4 S C1C=C(NC(S....
4 4JXS Ki = 18 uM 18U C13 H11 N O6 S2 c1cc(ccc1C....
5 2R9X Ki = 14 uM WH6 C23 H17 N O6 c1ccc2c(c1....
6 4KZ4 Ki = 0.07 mM 4A1 C10 H13 N O4 S CCCS(=O)(=....
7 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S CC(C(=O)O)....
8 1L0G - SUC C12 H22 O11 C(C1C(C(C(....
9 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B(C(c1cccc....
10 4JXW Ki = 19 uM 1MW C15 H15 N O6 S2 c1cc(ccc1C....
11 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
12 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(NC(S....
13 4KZ8 Ki = 1.6 mM 1U6 C8 H12 N2 O2 S CCN1C(=O)C....
14 2HDU Ki = 5 mM F12 C7 H7 N O3 S CC(=O)Nc1c....
15 1KVL - KCP C14 H16 N2 O5 S2 CC1=C(NC(S....
16 1PI5 Ki = 17 nM SM2 C14 H14 B N O5 S B(C(c1cccc....
17 2R9W Ki = 8 uM 23C C22 H15 N O6 c1ccc2c(c1....
18 2PU2 Ki = 37 uM DK2 C18 H13 N O7 c1cc(ccc1C....
19 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
20 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
21 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
22 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
23 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
24 1XGJ Ki = 1 uM HTC C12 H9 N O7 S2 c1cc(c(cc1....
25 3GSG Ki = 2 mM GF1 C12 H15 N O4 CC(C(=O)O)....
26 1PI4 Ki = 37 nM SM3 C13 H14 B N O3 S B(C(c1cccc....
27 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
28 1XGI Ki = 14 uM NST C11 H8 N2 O6 S2 c1cc(cc(c1....
29 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
30 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S CC1CCCC(N1....
31 3GV9 Ki = 7.5 mM GV9 C7 H7 N O3 S CC(=O)Nc1c....
32 1O07 - MXG C24 H36 N6 O9 S CC(C(=O)NC....
33 3GTC Ki = 4.5 mM GTC C9 H13 N3 O2 S C1CCC(C(C1....
34 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
35 4KZ3 Ki = 1.7 mM 1U1 C5 H4 Cl N O4 S2 c1c(c(sc1C....
36 4KZ7 Ki = 3.2 mM 1U5 C10 H14 O4 CC1(C2(CCC....
37 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
38 2HDR Ki = 19 mM 4A3 C7 H7 N O3 c1cc(c(cc1....
70% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1LL9 - AXL C16 H21 N3 O5 S CC1(C(NC(S....
2 1L2S Ki = 26 uM STC C11 H8 Cl N O4 S2 c1cc(ccc1N....
3 4OLD - 2UZ C7 H10 N2 O4 S C1C=C(NC(S....
4 4JXS Ki = 18 uM 18U C13 H11 N O6 S2 c1cc(ccc1C....
5 2R9X Ki = 14 uM WH6 C23 H17 N O6 c1ccc2c(c1....
6 4KZ4 Ki = 0.07 mM 4A1 C10 H13 N O4 S CCCS(=O)(=....
7 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S CC(C(=O)O)....
8 1L0G - SUC C12 H22 O11 C(C1C(C(C(....
9 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B(C(c1cccc....
10 4JXW Ki = 19 uM 1MW C15 H15 N O6 S2 c1cc(ccc1C....
11 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
12 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(NC(S....
13 4KZ8 Ki = 1.6 mM 1U6 C8 H12 N2 O2 S CCN1C(=O)C....
14 2HDU Ki = 5 mM F12 C7 H7 N O3 S CC(=O)Nc1c....
15 1KVL - KCP C14 H16 N2 O5 S2 CC1=C(NC(S....
16 1PI5 Ki = 17 nM SM2 C14 H14 B N O5 S B(C(c1cccc....
17 2R9W Ki = 8 uM 23C C22 H15 N O6 c1ccc2c(c1....
18 2PU2 Ki = 37 uM DK2 C18 H13 N O7 c1cc(ccc1C....
19 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
20 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
21 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
22 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
23 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
24 1XGJ Ki = 1 uM HTC C12 H9 N O7 S2 c1cc(c(cc1....
25 3GSG Ki = 2 mM GF1 C12 H15 N O4 CC(C(=O)O)....
26 1PI4 Ki = 37 nM SM3 C13 H14 B N O3 S B(C(c1cccc....
27 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
28 1XGI Ki = 14 uM NST C11 H8 N2 O6 S2 c1cc(cc(c1....
29 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
30 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S CC1CCCC(N1....
31 3GV9 Ki = 7.5 mM GV9 C7 H7 N O3 S CC(=O)Nc1c....
32 1O07 - MXG C24 H36 N6 O9 S CC(C(=O)NC....
33 3GTC Ki = 4.5 mM GTC C9 H13 N3 O2 S C1CCC(C(C1....
34 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
35 4KZ3 Ki = 1.7 mM 1U1 C5 H4 Cl N O4 S2 c1c(c(sc1C....
36 4KZ7 Ki = 3.2 mM 1U5 C10 H14 O4 CC1(C2(CCC....
37 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
38 2HDR Ki = 19 mM 4A3 C7 H7 N O3 c1cc(c(cc1....
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1LL9 - AXL C16 H21 N3 O5 S CC1(C(NC(S....
2 1L2S Ki = 26 uM STC C11 H8 Cl N O4 S2 c1cc(ccc1N....
3 4OLD - 2UZ C7 H10 N2 O4 S C1C=C(NC(S....
4 4JXS Ki = 18 uM 18U C13 H11 N O6 S2 c1cc(ccc1C....
5 2R9X Ki = 14 uM WH6 C23 H17 N O6 c1ccc2c(c1....
6 4KZ4 Ki = 0.07 mM 4A1 C10 H13 N O4 S CCCS(=O)(=....
7 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S CC(C(=O)O)....
8 1L0G - SUC C12 H22 O11 C(C1C(C(C(....
9 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B(C(c1cccc....
10 4JXW Ki = 19 uM 1MW C15 H15 N O6 S2 c1cc(ccc1C....
11 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
12 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(NC(S....
13 4KZ8 Ki = 1.6 mM 1U6 C8 H12 N2 O2 S CCN1C(=O)C....
14 2HDU Ki = 5 mM F12 C7 H7 N O3 S CC(=O)Nc1c....
15 1KVL - KCP C14 H16 N2 O5 S2 CC1=C(NC(S....
16 1PI5 Ki = 17 nM SM2 C14 H14 B N O5 S B(C(c1cccc....
17 2R9W Ki = 8 uM 23C C22 H15 N O6 c1ccc2c(c1....
18 2PU2 Ki = 37 uM DK2 C18 H13 N O7 c1cc(ccc1C....
19 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
20 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
21 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
22 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
23 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
24 1XGJ Ki = 1 uM HTC C12 H9 N O7 S2 c1cc(c(cc1....
25 3GSG Ki = 2 mM GF1 C12 H15 N O4 CC(C(=O)O)....
26 1PI4 Ki = 37 nM SM3 C13 H14 B N O3 S B(C(c1cccc....
27 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
28 1XGI Ki = 14 uM NST C11 H8 N2 O6 S2 c1cc(cc(c1....
29 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
30 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S CC1CCCC(N1....
31 3GV9 Ki = 7.5 mM GV9 C7 H7 N O3 S CC(=O)Nc1c....
32 1O07 - MXG C24 H36 N6 O9 S CC(C(=O)NC....
33 3GTC Ki = 4.5 mM GTC C9 H13 N3 O2 S C1CCC(C(C1....
34 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
35 4KZ3 Ki = 1.7 mM 1U1 C5 H4 Cl N O4 S2 c1c(c(sc1C....
36 4KZ7 Ki = 3.2 mM 1U5 C10 H14 O4 CC1(C2(CCC....
37 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
38 2HDR Ki = 19 mM 4A3 C7 H7 N O3 c1cc(c(cc1....
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1pi5.bio2) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 2; Query (leader) PDB : 1PI5; Ligand: SM2; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 1pi5.bio2) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1EXF GLY 0.002063 0.50324
2 4K91 SIN 0.001915 0.49278
3 3HLF SIM 0.0003344 0.48196
4 3HUN ZZ7 0.003537 0.46449
5 3IHB GLU 0.007258 0.45766
6 3HUN ZZ7 0.006923 0.4569
7 3IHB GLU 0.008931 0.45136
8 3UEC ALA ARG TPO LYS 0.01967 0.4363
9 4K91 SIN 0.007223 0.43166
10 2Z49 AMG 0.02143 0.42456
11 1YQS BSA 0.0001717 0.42047
12 4E28 0MZ 0.04148 0.41075
13 3IT7 TLA 0.02768 0.40723
14 3ALN ANP 0.04748 0.40071
Pocket No.: 3; Query (leader) PDB : 1PI5; Ligand: SM2; Similar sites found: 14
This union binding pocket(no: 3) in the query (biounit: 1pi5.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4K91 SIN 0.0002784 0.50547
2 3HLF SIM 0.0001858 0.50482
3 4K91 SIN 0.002157 0.49583
4 3IHB GLU 0.007004 0.4661
5 3IHB GLU 0.007459 0.4655
6 3HUN ZZ7 0.005373 0.46415
7 3HUN ZZ7 0.008085 0.46228
8 2Z48 NGA 0.02793 0.4324
9 2Z48 NGA 0.03293 0.42616
10 3OEN GLU 0.03019 0.41939
11 4PEG 5GP 0.04656 0.41762
12 1ZD9 GDP 0.0193 0.41294
13 3IT7 TLA 0.03263 0.41166
14 3B6R CRN 0.04241 0.41014
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