Receptor
PDB id Resolution Class Description Source Keywords
4KZ7 1.43 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRA ((1R,4S)-4,7,7-TRIMETHYL-3-OXO-2-OXABICYCLO[2.2.1]HEPTANE-1C ARBOXYLIC ACID) ESCHERICHIA COLI AMPC BETA-LACTAMASE CLASS C HYDROLASE CEPHALOSPORINASE HHYDROLASE INHIBITOR COMPLEX
Ref.: INCREASING CHEMICAL SPACE COVERAGE BY COMBINING EMP AND COMPUTATIONAL FRAGMENT SCREENS. ACS CHEM.BIOL. V. 9 1528 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:402;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
1U5 A:401;
B:401;
Valid;
Valid;
none;
none;
Ki = 3.2 mM
198.216 C10 H14 O4 C[C@]...
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 (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 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 6T5Y ic50 = 7.6 uM C8V C13 H23 N5 O7 S C1C[C@H](C....
24 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S C[C@H](C(=....
25 1L0G - GLC FRU n/a n/a
26 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B([C@H](c1....
27 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
28 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(N[C@....
29 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
30 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
31 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
32 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
33 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
34 3GSG Ki = 2 mM GF1 C12 H15 N O4 C[C@@H](C(....
35 6TPM ic50 = 6.61 uM MK7 C12 H22 N4 O6 S C1C[C@H](N....
36 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
37 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
38 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S C[C@@H]1CC....
39 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
40 5JOC - CIT C6 H8 O7 C(C(=O)O)C....
41 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
70% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 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 6T5Y ic50 = 7.6 uM C8V C13 H23 N5 O7 S C1C[C@H](C....
24 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S C[C@H](C(=....
25 1L0G - GLC FRU n/a n/a
26 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B([C@H](c1....
27 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
28 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(N[C@....
29 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
30 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
31 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
32 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
33 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
34 3GSG Ki = 2 mM GF1 C12 H15 N O4 C[C@@H](C(....
35 6TPM ic50 = 6.61 uM MK7 C12 H22 N4 O6 S C1C[C@H](N....
36 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
37 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
38 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S C[C@@H]1CC....
39 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
40 5JOC - CIT C6 H8 O7 C(C(=O)O)C....
41 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 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 6T5Y ic50 = 7.6 uM C8V C13 H23 N5 O7 S C1C[C@H](C....
24 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S C[C@H](C(=....
25 1L0G - GLC FRU n/a n/a
26 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B([C@H](c1....
27 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
28 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(N[C@....
29 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
30 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
31 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
32 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
33 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
34 3GSG Ki = 2 mM GF1 C12 H15 N O4 C[C@@H](C(....
35 6TPM ic50 = 6.61 uM MK7 C12 H22 N4 O6 S C1C[C@H](N....
36 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
37 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
38 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S C[C@@H]1CC....
39 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
40 5JOC - CIT C6 H8 O7 C(C(=O)O)C....
41 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
42 6PWM - GLY C2 H5 N O2 C(C(=O)O)N
43 6PWL - GLY C2 H5 N O2 C(C(=O)O)N
44 6KA5 - 1S7 C15 H16 N2 O5 S2 CO[C@@](C=....
45 5K1F Ki = 16.2 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
46 5K1D Ki = 20.8 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1U5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1U5 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1U5; Similar ligands found: 38
No: Ligand Similarity coefficient
1 OFQ 0.8910
2 EU7 0.8877
3 RIM 0.8856
4 GCS 0.8851
5 CIT 0.8842
6 OAF 0.8814
7 FLC 0.8813
8 7A2 0.8785
9 CAH 0.8762
10 CNL 0.8761
11 DZX 0.8758
12 FAC 0.8758
13 SOE 0.8737
14 GLC 0.8734
15 ENL 0.8721
16 4P0 0.8707
17 BFM 0.8704
18 TAR 0.8701
19 IPM 0.8676
20 H62 0.8675
21 CAE 0.8674
22 5DI 0.8669
23 RIB 0.8654
24 GBN 0.8653
25 FA1 0.8653
26 PBE 0.8651
27 BMA 0.8642
28 CAM 0.8620
29 GLA 0.8614
30 R1P 0.8603
31 AFR 0.8589
32 RUU 0.8589
33 ADO 0.8588
34 FRU 0.8577
35 LRH 0.8569
36 GXL 0.8558
37 AHR 0.8548
38 2BN 0.8540
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PI5; Ligand: SM2; 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: 1pi5.bio2) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PI5; Ligand: SM2; 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: 1pi5.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1PI5; Ligand: SM2; 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: 1pi5.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
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