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Receptor
PDB id Resolution Class Description Source Keywords
2ZD8 1.05 Å EC: 3.5.2.6 SHV-1 CLASS A BETA-LACTAMASE COMPLEXED WITH MEROPENEM KLEBSIELLA PNEUMONIAE HYDROLASE INHIBITOR BETA-LACTAM ANTIBIOTICS ANTIBIOTIC RE
Ref.: INHIBITION OF CLASS A BETA-LACTAMASES BY CARBAPENEM CRYSTALLOGRAPHIC OBSERVATION OF TWO CONFORMATIONS O MEROPENEM IN SHV-1. J.AM.CHEM.SOC. V. 130 12656 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MA4 A:301;
A:302;
Invalid;
Invalid;
none;
none;
submit data
508.6 C24 H44 O11 C1CCC...
MER A:401;
Valid;
none;
submit data
385.478 C17 H27 N3 O5 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZD8 1.05 Å EC: 3.5.2.6 SHV-1 CLASS A BETA-LACTAMASE COMPLEXED WITH MEROPENEM KLEBSIELLA PNEUMONIAE HYDROLASE INHIBITOR BETA-LACTAM ANTIBIOTICS ANTIBIOTIC RE
Ref.: INHIBITION OF CLASS A BETA-LACTAMASES BY CARBAPENEM CRYSTALLOGRAPHIC OBSERVATION OF TWO CONFORMATIONS O MEROPENEM IN SHV-1. J.AM.CHEM.SOC. V. 130 12656 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 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]....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 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 (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 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 6B68 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
7 6B6F - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
8 6B69 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
9 6B6A - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
10 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
11 6B6C - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
12 6B6D - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
13 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
14 6B6E - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
15 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
16 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
17 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
18 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
19 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
20 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
21 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
22 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
23 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
24 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
25 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
26 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
27 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
28 5FQJ - 6NT C6 H4 N4 O2 c1cc2c(cc1....
29 5FQK Kd = 15.8 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
30 5NE2 Ki = 84 pM DGL C5 H9 N O4 C(CC(=O)O)....
31 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
32 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
33 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
34 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
35 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
36 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
37 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
38 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
39 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
40 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
41 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
42 1W7F - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MER; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 MER 1 1
2 8YL 0.706667 0.983051
3 1RG 0.604396 0.806452
4 DWZ 0.483146 0.883333
5 0RV 0.433333 0.903226
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZD8; Ligand: MER; Similar sites found with APoc: 24
This union binding pocket(no: 1) in the query (biounit: 2zd8.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5TVI O8N None
2 1A8S PPI 1.88679
3 5WHT SIA 2.17391
4 5WHT SIA GAL GLC 2.17391
5 3HUN ZZ7 2.26415
6 2VDF OCT 2.37154
7 4RHS SIA SIA GAL 2.45902
8 4K79 GAL A2G 2.72727
9 1JOC ITP 3.2
10 2JK0 ASP 3.77358
11 4P87 4NP 3.77358
12 2EFX NFA 4.15094
13 3IHB GLU 4.15094
14 2BVE PH5 4.20168
15 1US2 XYP XYP XYP XYP 4.5283
16 2VGK REZ 4.90566
17 5VKM GAL SIA 6.41509
18 4KQR VPP 6.79245
19 4K91 SIN 6.79245
20 3HRD NIO 9.43396
21 1XF1 CIT 9.81132
22 1I7Q PYR 11.9171
23 4OKE AMP 19.6429
24 1YQS BSA 21.5094
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