Receptor
PDB id Resolution Class Description Source Keywords
4K3L 1.5 Å EC: 2.7.7.7 E. COLI SLIDING CLAMP IN COMPLEX WITH ACLF DIPEPTIDE ESCHERICHIA COLI E. COLI 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
CA B:413;
B:404;
A:408;
B:406;
B:412;
A:404;
B:417;
A:407;
B:403;
B:411;
A:403;
B:405;
 Invalid;
Part of Protein;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Part of Protein;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
PEG B:410;
A:406;
A:405;
B:408;
B:407;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
ACE LEU PHE B:400;
A:400;
 Valid;
Valid;
 none;
none;
 ic50 = 1.1 mM
319.381 n/a O=C([...
EDO B:414;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
CL B:416;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
PGE B:409;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 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: ACE LEU PHE; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE LEU PHE 1 1
2 ALA LEU ASP LEU PHE 0.68254 0.894737
3 ACE SER LEU ASN PHE 0.681159 0.76087
4 ACE LEU PHE PHE GLK CF0 GLU 0.628571 0.813953
5 ALA PHE 0.607143 0.777778
6 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.52439 0.790698
7 PHE LEU 0.52381 0.888889
8 ACE GLN ALC ASP LEU PHE 0.516484 0.777778
9 ASP PHE 0.516129 0.763158
10 ACE MET GLU GLU VAL PHE 0.46988 0.795455
11 PHE LEU GLU LYS 0.452381 0.772727
12 ASP ALA ASP GLU GLU ASP PHE 0.451219 0.744186
13 ALA GLU THR PHE 0.448718 0.727273
14 GLU THR LEU GLU ASP SER VAL PHE 0.448718 0.733333
15 PRO GLU SEP LEU GLU SER CYS PHE 0.443299 0.607143
16 TYR GLN PHE 0.435897 0.652174
17 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.433333 0.73913
18 BES 0.428571 0.72093
19 THR ASN GLU PHE ALA PHE 0.428571 0.704545
20 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.425287 0.755556
21 PHE ALA 0.421875 0.805556
22 LEU SER PRO ASP SER PHE LEU ASN ASP 0.413333 0.744186
23 LYS LEU LEU PHE 0.4125 0.744186
24 PHE LEU ALA TYR LYS 0.410526 0.68
25 PHE LEU SER TYR LYS 0.410526 0.62963
26 ACE PHE ALA THR ALA NH2 0.410256 0.780488
27 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.409091 0.755556
28 SER GLY ILE PHE LEU GLU THR SER 0.40625 0.693878
29 GLU LEU ASP 1OL VAL GLU PHE 0.40566 0.772727
30 OIR 0.402778 0.75
31 GLU ASN LEU TYR PHE GLN 0.402062 0.68
32 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.401961 0.7
33 PHE ALA GLN 0.4 0.815789
34 PLH 0.4 0.680851
35 ARG GLN ALA ASN PHE LEU GLY LYS 0.4 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE 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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