Receptor
PDB id Resolution Class Description Source Keywords
1W7F 1.8 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE CLASS A BETA-LACTAMASE BS3 INHIBITED WITH ISOCITRATE BACILLUS LICHENIFORMIS HYDROLASE BETA-LACTAMASE ISOCITRATE BACILLUS LICHENIFORMIS HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE CLASS A BETA-LACTAMASE BS3 BS3 INHIBITED WITH ISOCITRATE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ICT A:1291;
Valid;
none;
submit data
192.124 C6 H8 O7 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W7F 1.8 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE CLASS A BETA-LACTAMASE BS3 INHIBITED WITH ISOCITRATE BACILLUS LICHENIFORMIS HYDROLASE BETA-LACTAMASE ISOCITRATE BACILLUS LICHENIFORMIS HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE CLASS A BETA-LACTAMASE BS3 BS3 INHIBITED WITH ISOCITRATE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1W7F - ICT C6 H8 O7 C([C@@H]([....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
2 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
3 1W7F - ICT C6 H8 O7 C([C@@H]([....
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: ICT; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 ICT 1 1
2 LMR 0.444444 0.904762
3 DMR 0.444444 0.904762
4 MLT 0.444444 0.904762
5 3HG 0.423077 0.772727
6 TAR 0.416667 0.727273
7 TLA 0.416667 0.727273
8 SRT 0.416667 0.727273
9 3HR 0.407407 0.608696
10 3HL 0.407407 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W7F; Ligand: ICT; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 1w7f.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4KQR VPP 0.00005392 0.53614 1.9544
2 2EFX NFA 0.01073 0.40873 2.28013
3 3HUN ZZ7 0.000007051 0.5408 2.60586
4 3IHB GLU 0.0002751 0.49385 2.60586
5 4P87 4NP 0.0019 0.44002 3.25733
6 3PC3 P1T 0.02513 0.40377 4.56026
7 4N8I COA 0.02781 0.40736 6.51466
8 4K91 SIN 0.000003097 0.52522 6.84039
9 2BVE PH5 0.007638 0.42782 11.7647
10 1P7T PYR 0.008722 0.41132 13.0293
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