Receptor
PDB id Resolution Class Description Source Keywords
5EOO 1.48 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF EXTENDED-SPECTRUM BETA-LACTAMASE BEL-1 (MONOCLINIC FORM) PSEUDOMONAS AERUGINOSA HYDROLASE EXTENDED-SPECTRUM BETA-LACTAMASE CITRATE NATIVEPSEUDOMONAS AERUGINOSA
Ref.: CRYSTAL STRUCTURE OF THE PSEUDOMONAS AERUGINOSA BEL EXTENDED-SPECTRUM BETA-LACTAMASE AND ITS COMPLEXES MOXALACTAM AND IMIPENEM. ANTIMICROB.AGENTS CHEMOTHER. V. 60 7189 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT C:301;
B:302;
A:304;
Valid;
Valid;
Valid;
none;
Atoms found LESS than expected: % Diff = 0;
none;
submit data
192.124 C6 H8 O7 C(C(=...
IPA D:303;
Invalid;
none;
submit data
60.095 C3 H8 O CC(C)...
CL D:301;
D:302;
A:302;
A:301;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
PGE A:303;
B:301;
Invalid;
Invalid;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
MRD A:305;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EOO 1.48 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF EXTENDED-SPECTRUM BETA-LACTAMASE BEL-1 (MONOCLINIC FORM) PSEUDOMONAS AERUGINOSA HYDROLASE EXTENDED-SPECTRUM BETA-LACTAMASE CITRATE NATIVEPSEUDOMONAS AERUGINOSA
Ref.: CRYSTAL STRUCTURE OF THE PSEUDOMONAS AERUGINOSA BEL EXTENDED-SPECTRUM BETA-LACTAMASE AND ITS COMPLEXES MOXALACTAM AND IMIPENEM. ANTIMICROB.AGENTS CHEMOTHER. V. 60 7189 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 5EOE - CIT C6 H8 O7 C(C(=O)O)C....
2 5EOO - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 5EOE - CIT C6 H8 O7 C(C(=O)O)C....
2 5EOO - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (53)
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 6B68 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
5 6B6F - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
6 6B69 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
7 6B6A - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
8 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
9 6B6C - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
10 6B6D - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
11 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
12 6B6E - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
13 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
14 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
15 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
16 6MIA - 1CE C12 H12 N6 O S C1CCc2c(c3....
17 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
18 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
19 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
20 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
21 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
22 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
23 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
24 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
25 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
26 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
27 6MEY Ki = 479 uM O5E C15 H14 N6 O c1ccc(cc1)....
28 6D15 Ki = 32.9 uM TWB C12 H13 O5 P Cc1cc2c(cc....
29 6D18 Ki = 1.4 uM GTV C12 H13 O5 P Cc1cc(c2c(....
30 6D17 Ki = 15.3 uM VKE C11 H9 O7 P c1c2c(cc3c....
31 6M7I Ki = 386 uM J84 C10 H7 Cl2 N7 c1cc(c(cc1....
32 5UJ3 - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
33 6D16 Ki = 8.4 uM FUJ C11 H11 O6 P COc1ccc2c(....
34 6D19 Ki = 0.246 uM YKG C11 H10 Br O5 P Cc1cc2c(c(....
35 6MLL Ki = 239 uM N1G C17 H13 N7 O c1ccc(cc1)....
36 5UJ4 - SFR C12 H17 N O6 S C[C@H]([C@....
37 6MNP - 1CE C12 H12 N6 O S C1CCc2c(c3....
38 5FQJ - 6NT C6 H4 N4 O2 c1cc2c(cc1....
39 5FQK Kd = 15.8 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
40 5NE2 Ki = 84 pM DGL C5 H9 N O4 C(CC(=O)O)....
41 6QW7 - DSN C3 H7 N O3 C([C@H](C(....
42 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
43 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
44 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
45 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
46 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
47 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
48 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
49 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
50 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
51 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
52 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
53 1W7F - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EOO; Ligand: CIT; 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: 5eoo.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EOO; Ligand: CIT; 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: 5eoo.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5EOO; Ligand: CIT; 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: 5eoo.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback