Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:402;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
ACE GLN LEU ALA LEU PHE E:-1;
Valid;
none;
Kd = 0.9 uM
632.759 n/a O=C([...
CA B:403;
A:403;
B:406;
A:404;
A:401;
Invalid;
Invalid;
Invalid;
Part of Protein;
Invalid;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL B:407;
Invalid;
none;
submit data
35.453 Cl [Cl-]
PGE B:405;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
PEG B:402;
B:404;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
PG4 B:401;
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 (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 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 3D1G Ki ~ 10 uM 322 C14 H13 Br2 N O5 S2 CCOc1cc(c(....
8 4K3O Kd = 36.7 uM ACE GLN ALA ASP LEU PHE n/a n/a
9 4K3L ic50 = 1.1 mM ACE LEU PHE n/a n/a
10 4N9A Ki = 64 uM 2J2 C13 H12 Cl N O2 c1cc2c(cc1....
11 4K3K ic50 = 4.4 mM SFK C15 H21 N O3 CC(C)CCC(=....
12 3D1F - SER GLU GLN VAL GLU LEU GLU PHE ASP 323 n/a n/a
13 4K3M Kd = 281.2 uM ALA LEU ASP LEU PHE n/a n/a
14 4K3R Kd = 259.1 uM ACE GLN LEU ASP LEU ALA n/a n/a
15 4K3Q Kd = 115.1 uM ACE GLN LEU ASP ALA PHE n/a n/a
16 4K3P Kd = 0.9 uM ACE GLN LEU ALA LEU PHE n/a n/a
17 4N99 Ki = 216 uM 2J1 C13 H12 Cl N O2 c1c2c(cc(c....
18 4MJP Ki = 131 uM 27O C19 H22 O2 C[C@H](c1c....
19 4N96 - 6NI C7 H5 N3 O2 c1cc2cn[nH....
20 4N97 - 2HU C8 H6 N2 O2 c1cc2c(cc[....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 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 3D1G Ki ~ 10 uM 322 C14 H13 Br2 N O5 S2 CCOc1cc(c(....
8 4K3O Kd = 36.7 uM ACE GLN ALA ASP LEU PHE n/a n/a
9 4K3L ic50 = 1.1 mM ACE LEU PHE n/a n/a
10 4N9A Ki = 64 uM 2J2 C13 H12 Cl N O2 c1cc2c(cc1....
11 4K3K ic50 = 4.4 mM SFK C15 H21 N O3 CC(C)CCC(=....
12 3D1F - SER GLU GLN VAL GLU LEU GLU PHE ASP 323 n/a n/a
13 4K3M Kd = 281.2 uM ALA LEU ASP LEU PHE n/a n/a
14 4K3R Kd = 259.1 uM ACE GLN LEU ASP LEU ALA n/a n/a
15 4K3Q Kd = 115.1 uM ACE GLN LEU ASP ALA PHE n/a n/a
16 4K3P Kd = 0.9 uM ACE GLN LEU ALA LEU PHE n/a n/a
17 4N99 Ki = 216 uM 2J1 C13 H12 Cl N O2 c1c2c(cc(c....
18 4MJP Ki = 131 uM 27O C19 H22 O2 C[C@H](c1c....
19 4N96 - 6NI C7 H5 N3 O2 c1cc2cn[nH....
20 4N97 - 2HU C8 H6 N2 O2 c1cc2c(cc[....
21 4TSZ Kd = 0.09 uM ACE GLN ALC ASP LEU ZCL n/a n/a
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 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 3D1G Ki ~ 10 uM 322 C14 H13 Br2 N O5 S2 CCOc1cc(c(....
8 4K3O Kd = 36.7 uM ACE GLN ALA ASP LEU PHE n/a n/a
9 4K3L ic50 = 1.1 mM ACE LEU PHE n/a n/a
10 4N9A Ki = 64 uM 2J2 C13 H12 Cl N O2 c1cc2c(cc1....
11 4K3K ic50 = 4.4 mM SFK C15 H21 N O3 CC(C)CCC(=....
12 3D1F - SER GLU GLN VAL GLU LEU GLU PHE ASP 323 n/a n/a
13 4K3M Kd = 281.2 uM ALA LEU ASP LEU PHE n/a n/a
14 4K3R Kd = 259.1 uM ACE GLN LEU ASP LEU ALA n/a n/a
15 4K3Q Kd = 115.1 uM ACE GLN LEU ASP ALA PHE n/a n/a
16 4K3P Kd = 0.9 uM ACE GLN LEU ALA LEU PHE n/a n/a
17 4N99 Ki = 216 uM 2J1 C13 H12 Cl N O2 c1c2c(cc(c....
18 4MJP Ki = 131 uM 27O C19 H22 O2 C[C@H](c1c....
19 4N96 - 6NI C7 H5 N3 O2 c1cc2cn[nH....
20 4N97 - 2HU C8 H6 N2 O2 c1cc2c(cc[....
21 4TSZ Kd = 0.09 uM ACE GLN ALC ASP LEU ZCL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE GLN LEU ALA LEU PHE; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE GLN LEU ALA LEU PHE 1 1
2 ACE GLN LEU ASP ALA PHE 0.843373 0.975
3 ACE GLN ALA ASP LEU PHE 0.8 0.975
4 ACE SER LEU ASN PHE 0.636364 0.770833
5 ACE GLN ALC ASP LEU ZCL 0.61165 0.795918
6 ACE LEU PHE 0.56962 0.846154
7 ACE GLN LEU ASP LEU ALA 0.54023 0.9
8 ALA LEU ASP LEU PHE 0.511628 0.875
9 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.491228 0.78
10 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.485149 0.883721
11 THR ASN GLU PHE ALA PHE 0.474747 0.813953
12 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.466667 0.76
13 ACE MET GLU GLU VAL PHE 0.466019 0.844444
14 PHE LEU ALA TYR LYS 0.457944 0.72
15 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.43 0.804348
16 PHE TYR ARG ALA LEU MET 0.429752 0.616667
17 ARG VAL LEU PHE GLU ALA MET 0.427419 0.690909
18 TYR GLN PHE 0.427083 0.73913
19 ALA PHE 0.425 0.666667
20 ACE PHE LYS PHE TA2 ALA LEU ARG NH2 0.421875 0.627119
21 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 0.412844 0.714286
22 ALA GLN PHE SER ALA SER ALA SER ARG 0.410714 0.654545
23 GLU ASN LEU TYR PHE GLN 0.410714 0.76
24 PRO GLU SEP LEU GLU SER CYS PHE 0.410256 0.660714
25 ACE LEU PHE PHE GLK CF0 GLU 0.401869 0.822222
26 ARG GLN ALA ASN PHE LEU GLY LYS 0.401786 0.826087
27 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.401639 0.679245
28 GLY ASN TYR SER PHE TYR ALA LEU 0.4 0.642857
29 GLU VAL ASN 1OL ALA GLU PHE 0.4 0.826087
30 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.4 0.857143
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: 29
This union binding pocket(no: 1) in the query (biounit: 4k3p.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OFL NGK GCD 0.01276 0.41839 2.18579
2 3B6R CRN 0.02183 0.41621 2.45902
3 4RYV ZEA 0.0008085 0.40289 2.58065
4 4FE2 AIR 0.002311 0.44459 2.7451
5 3OPT AKG 0.007635 0.43164 3.00546
6 2Z48 A2G 0.01373 0.41873 3.00546
7 5L13 6ZE 0.02618 0.40525 3.00546
8 3G5D 1N1 0.009591 0.42359 3.14685
9 4B2Z P5S 0.01952 0.40029 3.27869
10 3RF4 FUN 0.008699 0.42583 4.31034
11 4XMF HSM 0.0005366 0.48034 4.34783
12 4I8P NAD 0.007148 0.41578 4.64481
13 2BJK NAD 0.009466 0.41143 4.64481
14 4A0M NAD 0.01244 0.40261 4.64481
15 3MF2 AMP 0.006546 0.40347 4.91329
16 3ZJX BOG 0.01614 0.41433 5.19031
17 3SJK LYS PRO VAL LEU ARG THR ALA 0.03265 0.40116 5.78947
18 4H2W AMP 0.002487 0.42941 5.82524
19 4H2W 5GP 0.003099 0.42111 5.82524
20 4WHZ 3NL 0.02056 0.40639 6.01093
21 3KV8 FAH 0.00824 0.43351 6.47482
22 4L6C 0BT 0.007424 0.40112 7.92079
23 2XG5 EC2 0.01119 0.41896 8.09249
24 2XG5 EC5 0.01119 0.41896 8.09249
25 4ZTD ALA GLY ALA GLY ALA 0.00003232 0.40183 8.69565
26 4LO2 GAL BGC 0.006511 0.43792 10.8108
27 3KYF 5GP 5GP 0.009424 0.41495 11.6883
28 4OWK NGA 0.01025 0.4306 18.8406
29 4H2V AMP 0.007141 0.40014 25.4545
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