Receptor
PDB id Resolution Class Description Source Keywords
5UJ3 1.45 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE KPC-2 BETA-LACTAMASE COMPLEXED WITH HYDROLYZED CEFOTAXIME KLEBSIELLA PNEUMONIAE CARBAPENEMASE CEFOTAXIME BETA-LACTAMASE COMPLEX HYDROLASANTIBIOTIC COMPLEX
Ref.: MOLECULAR BASIS OF SUBSTRATE RECOGNITION AND PRODUC BY THE KLEBSIELLA PNEUMONIAE CARBAPENEMASE (KPC-2). J. MED. CHEM. V. 60 3525 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CE4 A:302;
A:301;
Valid;
Valid;
none;
none;
submit data
413.429 C14 H15 N5 O6 S2 CO/N=...
GOL A:303;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UJ3 1.45 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE KPC-2 BETA-LACTAMASE COMPLEXED WITH HYDROLYZED CEFOTAXIME KLEBSIELLA PNEUMONIAE CARBAPENEMASE CEFOTAXIME BETA-LACTAMASE COMPLEX HYDROLASANTIBIOTIC COMPLEX
Ref.: MOLECULAR BASIS OF SUBSTRATE RECOGNITION AND PRODUC BY THE KLEBSIELLA PNEUMONIAE CARBAPENEMASE (KPC-2). J. MED. CHEM. V. 60 3525 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 5UJ3 - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
2 5UJ4 - SFR C12 H17 N O6 S C[C@H]([C@....
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 5UJ3 - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
2 5UJ4 - SFR C12 H17 N O6 S C[C@H]([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: CE4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CE4 1 1
2 CAZ 0.557895 0.885714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UJ3; Ligand: CE4; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 5uj3.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K91 SIN 0.0004766 0.41301 2.41379
2 1V59 FAD 0.0278 0.40585 2.41379
3 4KQR VPP 0.0004306 0.45678 3.10345
4 3RNM FAD 0.0233 0.40795 3.10345
5 1ZMD FAD 0.0281 0.40399 3.10345
6 4M52 FAD 0.02522 0.40544 3.44828
7 2EFX NFA 0.0007778 0.42529 4.48276
8 3HUN ZZ7 0.0002714 0.49141 7.24138
9 2F5Z FAD 0.02171 0.40945 12.5
10 1YQS BSA 0.0003581 0.48319 24.4828
Pocket No.: 2; Query (leader) PDB : 5UJ3; Ligand: CE4; 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: 5uj3.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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