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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 38 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 32 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 (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: ICT; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 ICT 1 1
2 DMR 0.444444 0.904762
3 LMR 0.444444 0.904762
4 MLT 0.444444 0.904762
5 3HG 0.423077 0.772727
6 TLA 0.416667 0.727273
7 SRT 0.416667 0.727273
8 TAR 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 with APoc: 32
This union binding pocket(no: 1) in the query (biounit: 1w7f.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4KQR VPP 1.9544
2 2EFX NFA 2.28013
3 3HUN ZZ7 2.60586
4 3IHB GLU 2.60586
5 5VKM GAL SIA 2.9316
6 1IR2 CAP 2.9316
7 2V67 CAP 2.9316
8 2V68 CAP 2.9316
9 2VDH CAP 2.9316
10 2V6A CAP 2.9316
11 2V63 CAP 2.9316
12 4P87 4NP 3.25733
13 2VBA P4T 3.25733
14 4YJI TYL 3.25733
15 5ORG 6DB 3.42205
16 5O7E 9NB 3.58306
17 1BDB NAD 3.97112
18 2VGK REZ 4.56026
19 1C96 FLC 4.56026
20 3PC3 P1T 4.56026
21 1YQS BSA 5.21173
22 4QIJ 1HA 6.18893
23 4N8I COA 6.51466
24 1J0D 5PA 6.51466
25 4K91 SIN 6.84039
26 5LXT GTP 7.69231
27 1XF1 CIT 7.81759
28 3HLF SIM 9.12052
29 5Z99 SLB 10.4235
30 4ZFL 4NK 10.6838
31 2BVE PH5 11.7647
32 1P7T PYR 13.0293
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