Receptor
PDB id Resolution Class Description Source Keywords
4K3K 1.85 Å EC: 2.7.7.7 E. COLI SLIDING CLAMP IN COMPLEX WITH (S)-2-(4-METHYLPENTANA PHENYLPROPANOIC ACID ESCHERICHIA COLI POLIII BETA SLIDING CLAMP DNAN 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
PG4 B:403;
A:404;
B:402;
A:405;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
CL B:404;
Invalid;
none;
submit data
35.453 Cl [Cl-]
CA B:401;
A:402;
A:403;
A:401;
Part of Protein;
Part of Protein;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
PEG A:406;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
SFK A:407;
Valid;
none;
ic50 = 4.4 mM
263.332 C15 H21 N O3 CC(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 18 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 = 192 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 = 4.4 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 = 0.9 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 17 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 = 192 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 = 4.4 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 = 0.9 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 = 0.09 uM 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 17 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 = 192 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 = 4.4 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 = 0.9 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 = 0.09 uM ACE GLN ALC ASP LEU ZCL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SFK; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 SFK 1 1
2 KAF 0.492958 0.644444
3 GLY PHE 0.431034 0.634146
4 ACE PHE 0.428571 0.638889
5 BES 0.41791 0.697674
6 ALA PHE 0.416667 0.657895
7 OIR 0.411765 0.642857
8 TI1 0.402778 0.688889
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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