Receptor
PDB id Resolution Class Description Source Keywords
3D1E 1.9 Å EC: 2.7.7.7 CRYSTAL STRUCTURE OF E. COLI SLIDING CLAMP (BETA) BOUND TO A POLYMERASE II PEPTIDE ESCHERICHIA COLI CHEMICAL PROBE DNA POLYMERASE DNA SLIDING CLAMP DNA REPLIRATIONAL DRUG DESIGN ANTIBIOTIC TARGET TRANSFERASE TRANS
Ref.: STRUCTURE OF A SMALL-MOLECULE INHIBITOR OF A DNA PO SLIDING CLAMP. PROC.NATL.ACAD.SCI.USA V. 105 11116 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
THR LEU MET THR GLY GLN LEU GLY LEU PHE P:505;
Valid;
none;
submit data
632.739 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K3P 2.15 Å EC: 2.7.7.7 E. COLI SLIDING CLAMP IN COMPLEX WITH ACQLALF ESCHERICHIA COLI E. COLI SLIDING CLAMP TRANSFERASE
Ref.: STRUCTURAL AND THERMODYNAMIC DISSECTION OF LINEAR M RECOGNITION BY THE E. COLI SLIDING CLAMP J.MED.CHEM. V. 56 8665 2013
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4MJR Ki = 283 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 4N94 - 2HO C7 H5 F2 N O c1cc(c(cc1....
3 4N98 Ki = 280 uM 4FC C13 H9 F O2 c1cc(ccc1c....
4 4N95 - 2HQ C8 H4 Cl N O2 c1cc2c(cc1....
5 4MJQ Ki = 193 uM 27R C15 H12 Br N O3 c1cc(c(c(c....
6 3D1E - THR LEU MET THR GLY GLN LEU GLY LEU PHE n/a n/a
7 6FVM - ACE GLN ALC ASP LEU PHE n/a n/a
8 3D1G Ki ~ 10 uM 322 C14 H13 Br2 N O5 S2 CCOc1cc(c(....
9 4K3O Kd = 36.7 uM ACE GLN ALA ASP LEU PHE n/a n/a
10 4K3L ic50 = 1.1 mM ACE LEU PHE n/a n/a
11 4N9A Ki = 64 uM 2J2 C13 H12 Cl N O2 c1cc2c(cc1....
12 4K3K ic50 = 4.44 mM SFK C15 H21 N O3 CC(C)CCC(=....
13 3D1F - SER GLU GLN VAL GLU LEU GLU PHE ASP 323 n/a n/a
14 4K3M Kd = 281.2 uM ALA LEU ASP LEU PHE n/a n/a
15 4K3R Kd = 259.1 uM ACE GLN LEU ASP LEU ALA n/a n/a
16 4K3Q Kd = 115.1 uM ACE GLN LEU ASP ALA PHE n/a n/a
17 4K3P Kd = 1.6 uM ACE GLN LEU ALA LEU PHE n/a n/a
18 4N99 Ki = 216 uM 2J1 C13 H12 Cl N O2 c1c2c(cc(c....
19 4MJP Ki = 131 uM 27O C19 H22 O2 C[C@H](c1c....
20 6FVL - ACE GLN ALC ASP LEU PHE n/a n/a
21 4N96 - 6NI C7 H5 N3 O2 c1cc2cn[nH....
22 4N97 - 2HU C8 H6 N2 O2 c1cc2c(cc[....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4MJR Ki = 283 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 4N94 - 2HO C7 H5 F2 N O c1cc(c(cc1....
3 4N98 Ki = 280 uM 4FC C13 H9 F O2 c1cc(ccc1c....
4 4N95 - 2HQ C8 H4 Cl N O2 c1cc2c(cc1....
5 4MJQ Ki = 193 uM 27R C15 H12 Br N O3 c1cc(c(c(c....
6 3D1E - THR LEU MET THR GLY GLN LEU GLY LEU PHE n/a n/a
7 6FVM - ACE GLN ALC ASP LEU PHE n/a n/a
8 3D1G Ki ~ 10 uM 322 C14 H13 Br2 N O5 S2 CCOc1cc(c(....
9 4K3O Kd = 36.7 uM ACE GLN ALA ASP LEU PHE n/a n/a
10 4K3L ic50 = 1.1 mM ACE LEU PHE n/a n/a
11 4N9A Ki = 64 uM 2J2 C13 H12 Cl N O2 c1cc2c(cc1....
12 4K3K ic50 = 4.44 mM SFK C15 H21 N O3 CC(C)CCC(=....
13 3D1F - SER GLU GLN VAL GLU LEU GLU PHE ASP 323 n/a n/a
14 4K3M Kd = 281.2 uM ALA LEU ASP LEU PHE n/a n/a
15 4K3R Kd = 259.1 uM ACE GLN LEU ASP LEU ALA n/a n/a
16 4K3Q Kd = 115.1 uM ACE GLN LEU ASP ALA PHE n/a n/a
17 4K3P Kd = 1.6 uM ACE GLN LEU ALA LEU PHE n/a n/a
18 4N99 Ki = 216 uM 2J1 C13 H12 Cl N O2 c1c2c(cc(c....
19 4MJP Ki = 131 uM 27O C19 H22 O2 C[C@H](c1c....
20 6FVL - ACE GLN ALC ASP LEU PHE n/a n/a
21 4N96 - 6NI C7 H5 N3 O2 c1cc2cn[nH....
22 4N97 - 2HU C8 H6 N2 O2 c1cc2c(cc[....
23 4TSZ Kd = 99 nM ACE GLN ALC ASP LEU ZCL n/a n/a
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4MJR Ki = 283 uM 0LA C15 H12 Cl N O2 C[C@@H](c1....
2 4N94 - 2HO C7 H5 F2 N O c1cc(c(cc1....
3 4N98 Ki = 280 uM 4FC C13 H9 F O2 c1cc(ccc1c....
4 4N95 - 2HQ C8 H4 Cl N O2 c1cc2c(cc1....
5 4MJQ Ki = 193 uM 27R C15 H12 Br N O3 c1cc(c(c(c....
6 3D1E - THR LEU MET THR GLY GLN LEU GLY LEU PHE n/a n/a
7 6FVM - ACE GLN ALC ASP LEU PHE n/a n/a
8 3D1G Ki ~ 10 uM 322 C14 H13 Br2 N O5 S2 CCOc1cc(c(....
9 4K3O Kd = 36.7 uM ACE GLN ALA ASP LEU PHE n/a n/a
10 4K3L ic50 = 1.1 mM ACE LEU PHE n/a n/a
11 4N9A Ki = 64 uM 2J2 C13 H12 Cl N O2 c1cc2c(cc1....
12 4K3K ic50 = 4.44 mM SFK C15 H21 N O3 CC(C)CCC(=....
13 3D1F - SER GLU GLN VAL GLU LEU GLU PHE ASP 323 n/a n/a
14 4K3M Kd = 281.2 uM ALA LEU ASP LEU PHE n/a n/a
15 4K3R Kd = 259.1 uM ACE GLN LEU ASP LEU ALA n/a n/a
16 4K3Q Kd = 115.1 uM ACE GLN LEU ASP ALA PHE n/a n/a
17 4K3P Kd = 1.6 uM ACE GLN LEU ALA LEU PHE n/a n/a
18 4N99 Ki = 216 uM 2J1 C13 H12 Cl N O2 c1c2c(cc(c....
19 4MJP Ki = 131 uM 27O C19 H22 O2 C[C@H](c1c....
20 6FVL - ACE GLN ALC ASP LEU PHE n/a n/a
21 4N96 - 6NI C7 H5 N3 O2 c1cc2cn[nH....
22 4N97 - 2HU C8 H6 N2 O2 c1cc2c(cc[....
23 4TSZ Kd = 99 nM ACE GLN ALC ASP LEU ZCL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: THR LEU MET THR GLY GLN LEU GLY LEU PHE; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 THR LEU MET THR GLY GLN LEU GLY LEU PHE 1 1
2 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.589474 0.911111
3 ACE LEU PHE 0.52439 0.790698
4 ALA LEU ASP LEU PHE 0.511364 0.837209
5 ACE GLN ALC ASP LEU PHE 0.5 0.8125
6 GLN VAL ASN PHE LEU GLY LYS 0.487179 0.875
7 ARG GLN ALA ASN PHE LEU GLY LYS 0.481481 0.891304
8 TYR GLN PHE 0.478723 0.693878
9 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.478261 0.854167
10 ACE SER LEU ASN PHE 0.474227 0.76
11 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.471698 0.77551
12 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.464567 0.75
13 GLY ASN PHE LEU GLN SER ARG 0.462185 0.75
14 ARG GLY TYR LEU TYR GLN GLY LEU 0.462185 0.75
15 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.459677 0.716981
16 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.458647 0.646154
17 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.458333 0.769231
18 LEU GLU PHE GLN GLY 0.447619 0.976744
19 PHE GLU ALA ASN GLY ASN LEU ILE 0.446281 0.875
20 GLU ASN LEU TYR PHE GLN 0.442478 0.716981
21 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.441176 0.724138
22 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.440559 0.65625
23 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.44 0.736842
24 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.439716 0.688525
25 PRO GLU SEP LEU GLU SER CYS PHE 0.439655 0.701754
26 TYR GLY GLY PHE LEU 0.439252 0.82
27 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.436975 0.857143
28 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.436508 0.696429
29 ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO 0.435185 0.74
30 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.434426 0.719298
31 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.430769 0.732143
32 GLY GLY LYS LYS LYS TYR GLN LEU 0.429825 0.84
33 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.428571 0.7
34 THR ASN GLU PHE ALA PHE 0.427184 0.744681
35 ALA PHE 0.426829 0.690476
36 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.426357 0.745455
37 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.425373 0.7
38 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.422764 0.788462
39 PHE ARG TYR LEU GLY 0.422414 0.75
40 PHE LEU GLU LYS 0.419048 0.931818
41 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.418605 0.84
42 ILE GLY LEU LEU GLY GLY 0.417582 0.863636
43 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.417323 0.694915
44 SER ILE ILE GLY PHE GLU LYS LEU 0.416 0.84
45 ARG TYR GLY PHE VAL ALA ASN PHE 0.415385 0.694915
46 LYS LEU PHE SER PHE GLY GLY 0.412844 0.784314
47 ACE LEU PHE PHE GLK CF0 GLU 0.41 0.770833
48 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.409449 0.773585
49 SER GLY ILE PHE LEU GLU THR SER 0.408696 0.8
50 GLU LEU ASP 1OL VAL GLU PHE 0.408 0.808511
51 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.407407 0.736842
52 PHE ALA GLN 0.404255 0.809524
53 ASP ALA ASP GLU GLU ASP PHE 0.403846 0.782609
54 PHE GLU ASP LEU ARG VAL SER SER PHE 0.401515 0.719298
55 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.401515 0.719298
56 THR PHE GLN ALA PSA LEU ARG GLU 0.4 0.724138
57 THR ASN GLU PHE TYR PHE 0.4 0.653846
58 ALA GLU THR PHE 0.4 0.765957
Similar Ligands (3D)
Ligand no: 1; Ligand: THR LEU MET THR GLY GLN LEU GLY LEU PHE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K3P; Ligand: ACE GLN LEU ALA LEU PHE; 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: 4k3p.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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