Receptor
PDB id Resolution Class Description Source Keywords
4K3M 1.85 Å EC: 2.7.7.7 E.COLI SLIDING CLAMP IN COMPLEX WITH ACALDLF PEPTIDE 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA LEU ASP LEU PHE E:2;
 Valid;
 none;
 Kd = 281.2 uM
391.424 n/a O=C([...
CA B:402;
B:401;
B:403;
A:402;
A:403;
B:408;
A:405;
 Part of Protein;
Part of Protein;
Invalid;
Invalid;
Part of Protein;
Part of Protein;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
PEG B:405;
B:407;
A:401;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
PGE A:404;
B:406;
 Invalid;
Invalid;
 none;
none;
 submit data
150.173 C6 H14 O4 C(COC...
PG4 B:404;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
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: ALA LEU ASP LEU PHE; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA LEU ASP LEU PHE 1 1
2 ASP PHE 0.758621 0.864865
3 ACE LEU PHE 0.68254 0.894737
4 GLU THR LEU GLU ASP SER VAL PHE 0.635135 0.818182
5 ACE SER LEU ASN PHE 0.61039 0.804348
6 ALA PHE 0.580645 0.783784
7 PHE LEU 0.552239 0.891892
8 THR ASN GLU PHE ALA PHE 0.542169 0.790698
9 THR ASN GLU PHE TYR PHE 0.52381 0.6875
10 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.511364 0.837209
11 PRO GLU SEP LEU GLU SER CYS PHE 0.510204 0.672727
12 ACE GLN ALC ASP LEU PHE 0.505155 0.822222
13 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.48913 0.782609
14 TRP ASP ILE PRO PHE 0.478261 0.654545
15 ACE LEU PHE PHE GLK CF0 GLU 0.46988 0.777778
16 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.466667 0.840909
17 ASP ALA ASP GLU GLU ASP PHE 0.45977 0.833333
18 GLU ASN GLN LYS GLU TYR PHE PHE 0.459184 0.611111
19 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.457944 0.660714
20 ASP GLU ASP LYS TRP ASP ASP PHE 0.456311 0.611111
21 PHE ALA 0.455882 0.810811
22 GLU ASN LEU TYR PHE GLN 0.454545 0.755102
23 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.450549 0.840909
24 TYR GLN PHE 0.445783 0.695652
25 PHE LEU GLU LYS 0.444444 0.818182
26 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.444444 0.708333
27 LEU SER PRO ASP SER PHE LEU ASN ASP 0.443038 0.790698
28 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.439655 0.606557
29 SER ASP TYR GLN ARG LEU 0.438776 0.685185
30 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.434211 0.809524
31 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.42735 0.672727
32 GLU LEU ASP 1OL VAL GLU PHE 0.427273 0.860465
33 ALA GLU THR PHE 0.423529 0.813953
34 THR PRO ASP TYR PHE LEU 0.42268 0.660714
35 BES 0.421053 0.767442
36 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.418803 0.660714
37 PHE GLU ASP LEU ARG VAL SER SER PHE 0.418803 0.660714
38 SER GLY ILE PHE LEU GLU THR SER 0.415842 0.770833
39 VAL TYR 0.410959 0.761905
40 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.41 0.666667
41 ARG GLN ALA ASN PHE LEU GLY LYS 0.41 0.822222
42 ASP GLU 0.409091 0.789474
43 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.408696 0.755102
44 LYS LEU LEU PHE 0.406977 0.75
45 ASP SER 0.40625 0.674419
46 PHE LEU SER TYR LYS 0.405941 0.666667
47 PHE LEU ALA TYR LYS 0.405941 0.686275
48 0FG 0.404762 0.612245
49 ARG VAL LYS GLU LYS TYR GLN HIS LEU KYN 0.404255 0.698113
50 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.4 0.711538
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA LEU ASP 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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