Receptor
PDB id Resolution Class Description Source Keywords
1NXY 1.6 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN M182T MUTANT OF TEM-1 AND A BORONIC ACID INHIBITOR (SM2) ESCHERICHIA COLI ANTIBIOTIC RESISTANCE BETA-LACTAMASE DEACYLATION TRANSITION-STATE ANALOG CRYSTAL STRUCTURE HYDROLASE
Ref.: RECOGNITION AND RESISTANCE IN TEM BETA-LACTAMASE BIOCHEMISTRY V. 42 8434 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:1;
Part of Protein;
none;
submit data
39.098 K [K+]
SM2 A:500;
A:501;
Valid;
Valid;
none;
none;
submit data
319.141 C14 H14 B N O5 S B([C@...
View in 3D viewer
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 35 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 29 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 (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 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 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
7 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
8 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
9 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
10 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
11 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
12 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
13 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
14 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
15 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
16 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
17 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
18 5FQJ - 6NT C6 H4 N4 O2 c1cc2c(cc1....
19 5FQK Kd = 15.8 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
20 5NE2 Ki = 84 pM DGL C5 H9 N O4 C(CC(=O)O)....
21 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
22 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
23 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
24 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
25 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
26 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
27 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
28 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
29 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
30 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
31 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
32 1W7F - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SM2; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SM2 1 1
2 SM3 0.615385 0.906977
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PZO; Ligand: CBT; 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: 1pzo.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PZO; Ligand: CBT; Similar sites found: 51
This union binding pocket(no: 2) in the query (biounit: 1pzo.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5V4R MGT 0.003049 0.49222 None
2 1LNX URI 0.006529 0.45773 None
3 4F4S EFO 0.006299 0.45612 None
4 4LWU 20U 0.003159 0.453 None
5 2VWA PTY 0.01569 0.43635 None
6 3KP6 SAL 0.01785 0.4379 1.3245
7 4M26 AKG 0.01314 0.44043 1.52091
8 2HKA C3S 0.008728 0.4173 1.53846
9 4CJN QNZ 0.02834 0.42132 1.90114
10 1RL4 BL5 0.0207 0.42565 2.12766
11 4Q86 AMP 0.01096 0.4262 2.28137
12 2CB8 MYA 0.0272 0.42287 2.29885
13 1M2Z BOG 0.0003883 0.55835 2.72374
14 2XG5 EC2 0.04214 0.4108 2.89017
15 2XG5 EC5 0.04214 0.4108 2.89017
16 1NF8 BOG 0.01434 0.43999 2.89855
17 1XM4 PIL 0.03767 0.4026 3.04183
18 1VBO MAN MAN MAN 0.02926 0.41347 3.3557
19 3B9Z CO2 0.01056 0.4628 3.42205
20 3W54 RNB 0.02259 0.41053 3.80228
21 1C1X HFA 0.04138 0.4005 3.94366
22 2V5E SCR 0.02803 0.40562 3.9604
23 1Z03 OCH 0.0299 0.41909 4.18251
24 3B6R ADP 0.01772 0.41241 4.18251
25 2GMP NAG MAN 0.02708 0.42353 4.36508
26 1TV5 N8E 0.01427 0.44796 4.56274
27 1J78 OLA 0.0187 0.4161 4.56274
28 3E3U NVC 0.03297 0.40229 4.56853
29 2B96 ANN 0.01385 0.40522 4.87805
30 4K79 GAL A2G 0.04486 0.40934 5
31 3TL1 JRO 0.0336 0.41629 5.03145
32 5DCH 1YO 0.04277 0.41345 5.20833
33 4N14 WR7 0.0108 0.44099 5.32319
34 2Z9I GLY ALA THR VAL 0.01389 0.43836 5.55556
35 4OKD GLC GLC GLC 0.04463 0.41363 5.70342
36 4OWK NGA 0.04327 0.40574 5.7971
37 3OKI OKI 0.01834 0.40251 6.43777
38 2NPA MMB 0.002358 0.43972 6.46388
39 1K7L 544 0.001688 0.43297 6.46388
40 2RHQ GAX 0.01157 0.40592 6.46388
41 3HUN ZZ7 0.0001169 0.54299 7.22433
42 3VM7 GLC 0.03659 0.40331 7.98479
43 2AGC DAO 0.04656 0.40467 8.02469
44 1D8C SOR 0.03413 0.42825 8.36502
45 3UEC ALA ARG TPO LYS 0.02985 0.41573 8.36502
46 2IYG FMN 0.02108 0.41554 9.67742
47 2BYC FMN 0.01348 0.42172 11.7871
48 4BG4 ADP 0.01474 0.40986 12.5475
49 4I67 G G G RPC 0.01755 0.42341 12.6437
50 1YRX FMN 0.02822 0.40251 18.1818
51 4K91 SIN 0.0001756 0.47772 26.9962
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