Receptor
PDB id Resolution Class Description Source Keywords
4FH2 1.44 Å EC: 3.5.2.6 STRUCTURE OF S70C BETA-LACTAMASE BOUND TO SULBACTAM KLEBSIELLA PNEUMONIAE CLASS A BETA-LACTAMASE HYDROLASE HYDROLASE-HYDROLASE INHIBCOMPLEX
Ref.: CRYSTAL STRUCTURE OF A PRE-ACYLATION COMPLEX OF THE BETA-LACTAMASE INHIBITOR, SULBACTAM, BOUND TO A SUL BOND CONTAINING THIOL-BETA-LACTAMASE J.AM.CHEM.SOC. V. 134 16798 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0RN A:303;
 Valid;
 none;
 submit data
233.242 C8 H11 N O5 S CC1([...
MA4 A:301;
A:302;
 Invalid;
Invalid;
 none;
none;
 submit data
508.6 C24 H44 O11 C1CCC...
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 48 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 41 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 (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 5EOE - CIT C6 H8 O7 C(C(=O)O)C....
2 5EOO - CIT C6 H8 O7 C(C(=O)O)C....
3 6XJ8 Kd = 220 uM 8YF C12 H19 N3 O5 S [H]/N=C/NC....
4 6MEY Ki = 479 uM O5E C15 H14 N6 O c1ccc(cc1)....
5 6D15 Ki = 32.9 uM TWB C12 H13 O5 P Cc1cc2c(cc....
6 6D18 Ki = 1.4 uM GTV C12 H13 O5 P Cc1cc(c2c(....
7 6D17 Ki = 15.3 uM VKE C11 H9 O7 P c1c2c(cc3c....
8 6XD7 - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
9 6V1J - QNA C10 H9 B F O5 [B-]1([C@@....
10 6M7I Ki = 386 uM J84 C10 H7 Cl2 N7 c1cc(c(cc1....
11 5UJ3 - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
12 6D16 Ki = 8.4 uM FUJ C11 H11 O6 P COc1ccc2c(....
13 6D19 Ki = 0.246 uM YKG C11 H10 Br O5 P Cc1cc2c(c(....
14 6MLL Ki = 239 uM N1G C17 H13 N7 O c1ccc(cc1)....
15 5UJ4 - SFR C12 H17 N O6 S C[C@H]([C@....
16 6MNP - 1CE C12 H12 N6 O S C1CCc2c(c3....
17 3BFF - FPM C12 H15 N O5 S C[C@H]([C@....
18 6B68 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
19 6B6F - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
20 6B69 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
21 6B6A - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
22 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
23 6B6C - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
24 6B6D - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
25 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
26 6B6E - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
27 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
28 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
29 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
30 6MIA - 1CE C12 H12 N6 O S C1CCc2c(c3....
31 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
32 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
33 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
34 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
35 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
36 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
37 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
38 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
39 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
40 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
41 5FQJ - 6NT C6 H4 N4 O2 c1cc2c(cc1....
42 6TY6 - 6NT C6 H4 N4 O2 c1cc2c(cc1....
43 5FQK Kd = 15.8 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
44 5NE2 Ki = 84 pM DGL C5 H9 N O4 C(CC(=O)O)....
45 6QW7 - DSN C3 H7 N O3 C([C@H](C(....
46 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
47 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
48 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
49 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
50 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
51 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
52 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
53 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
54 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
55 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
56 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
57 1W7F - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0RN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0RN 1 1
2 TAZ 0.483333 0.756757
Similar Ligands (3D)
Ligand no: 1; Ligand: 0RN; Similar ligands found: 59
No: Ligand Similarity coefficient
1 X1E 0.9036
2 MVL 0.8896
3 3GQ 0.8873
4 BGC 0.8829
5 4TE 0.8827
6 CIT 0.8797
7 H6B 0.8790
8 FOT 0.8786
9 2ZQ 0.8774
10 FLC 0.8772
11 2H5 0.8764
12 3MG 0.8752
13 AMG 0.8752
14 GLC 0.8751
15 SR4 0.8750
16 Q6T 0.8748
17 GAL 0.8745
18 GCV 0.8739
19 AKH 0.8738
20 3C1 0.8727
21 FHN 0.8709
22 HTP 0.8707
23 IJZ 0.8705
24 G3F 0.8696
25 HNQ 0.8686
26 8XQ 0.8676
27 BMA 0.8669
28 CTS 0.8669
29 3C2 0.8666
30 D3M 0.8662
31 8S0 0.8659
32 42C 0.8658
33 NTZ 0.8643
34 GTZ 0.8642
35 GTL 0.8640
36 MAN 0.8637
37 GXL 0.8633
38 RPQ 0.8632
39 SHG 0.8622
40 MIC 0.8620
41 GIM 0.8611
42 C2U 0.8598
43 MFU 0.8596
44 2FG 0.8596
45 PSV 0.8595
46 AEZ 0.8594
47 LGC 0.8592
48 5WY 0.8592
49 3IT 0.8585
50 GCS 0.8582
51 GYP 0.8579
52 MBG 0.8576
53 PXM 0.8575
54 1GN 0.8553
55 X6X 0.8540
56 GOO 0.8534
57 KIA 0.8531
58 KIB 0.8531
59 WOO 0.8507
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2zd8.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback