Receptor
PDB id Resolution Class Description Source Keywords
4QB8 1.76 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF BETA-LACTAMASE FROM M.TUBERCULOSIS FORM MICHAELIS MENTEN WITH TEBIPENEM MYCOBACTERIUM TUBERCULOSIS 3-LAYER SANDWICH DD-PEPTIDASE/BETA-LACTAMASE SUPERFAMILY TPIVOXIL CARBAPENEM DESTROYING BETALACTAM ANTIBIOTICS HYDANTIBIOTIC COMPLEX
Ref.: TEBIPENEM, A NEW CARBAPENEM ANTIBIOTIC, IS A SLOW S THAT INHIBITS THE BETA-LACTAMASE FROM MYCOBACTERIUM TUBERCULOSIS. BIOCHEMISTRY V. 53 3671 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:402;
A:403;
A:404;
A:401;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
1TE A:405;
Valid;
none;
submit data
383.486 C16 H21 N3 O4 S2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NY4 1.22 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF BLAC-K73A BOUND WITH CEFAMANDOLE MYCOBACTERIUM TUBERCULOSIS PENICILLIN BINDING PROTEIN BETA-LACTAM COMPLEX HYDROLASE-ACOMPLEX
Ref.: STRUCTURES OF THE MICHAELIS COMPLEX (1.2 A) AND THE ACYL INTERMEDIATE (2.0 A) OF CEFAMANDOLE BOUND IN T SITES OF THE MYCOBACTERIUM TUBERCULOSIS BETA-LACTAM AND E166A MUTANTS. BIOCHEMISTRY V. 49 9685 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
2 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
2 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
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: 1TE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1TE 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NY4; Ligand: SMX; 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: 3ny4.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3NY4; Ligand: SMX; 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: 3ny4.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3NY4; Ligand: SMX; Similar sites found: 8
This union binding pocket(no: 3) in the query (biounit: 3ny4.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RC8 DSN 0.01369 0.40419 1.50943
2 1YQS BSA 0.003892 0.4428 3.39623
3 1QF5 GDP 0.03107 0.41114 3.39623
4 2Y88 2ER 0.03173 0.40023 3.68852
5 4K91 SIN 0.00001503 0.58345 3.77358
6 3HUN ZZ7 0.00002866 0.53371 3.77358
7 3IHB GLU 0.001078 0.47334 4.15094
8 4KQR VPP 0.003098 0.42733 4.15094
Pocket No.: 4; Query (leader) PDB : 3NY4; Ligand: SMX; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3ny4.bio1) has 1 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3NY4; Ligand: SMX; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ny4.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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