Receptor
PDB id Resolution Class Description Source Keywords
3sw8 1.7 Å EC: 3.5.1.88 STREP PEPTIDE DEFORMYLASE WITH A TIME DEPENDENT DICHLOROBENZ REVERSE HYDROXAMIC ACID STREPTOCOCCUS PNEUMONIAE ALPHA-BETA PEPTIDE DEFORMYLASE METAL BINDING PROTEIN HYDRHYDROLASE INHIBITOR COMPLEX
Ref.: UNDERSTANDING THE ORIGINS OF TIME-DEPENDENT INHIBIT POLYPEPTIDE DEFORMYLASE INHIBITORS. BIOCHEMISTRY V. 50 6642 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5LI P:205;
 Valid;
 none;
 Ki = 25910 nM
277.104 C10 H10 Cl2 N2 O3 c1cc(...
NI P:204;
 Part of Protein;
 none;
 submit data
58.693 Ni [Ni+2...
SO4 P:206;
P:207;
P:3001;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EOX 1.78 Å EC: 3.5.1.88 X-RAY STRUCTURE OF POLYPEPTIDE DEFORMYLASE BOUND TO A ACYLPR INHIBITOR STREPTOCOCCUS PNEUMONIAE ALPHA-BETA PEPTIDE DEFORMYLASE METAL ION BINDING HYDROLASEHYDROLASE INHIBITOR COMPLEX
Ref.: ACYLPROLINAMIDES: A NEW CLASS OF PEPTIDE DEFORMYLAS INHIBITORS WITH IN VIVO ANTIBACTERIAL ACTIVITY. BIOORG.MED.CHEM.LETT. V. 22 4028 2012
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3SW8 Ki = 25910 nM 5LI C10 H10 Cl2 N2 O3 c1cc(c(c(c....
2 3SVJ Ki = 117 nM 4LI C27 H32 Cl N9 O2 S Cc1cccc(c1....
3 2AI7 ic50 = 0.4 uM SB7 C10 H15 N O2 c1ccc(cc1)....
4 2AIE ic50 = 2.2 uM SB9 C10 H14 N2 O2 Cc1cccc(n1....
5 2AIA ic50 = 3.9 uM SB8 C16 H15 N O4 c1ccc(cc1)....
6 6OW7 ic50 = 1 nM N9Y C20 H29 N5 O4 c1ccnc(c1)....
7 4EOX ic50 = 0.28 nM 0S5 C22 H29 N3 O5 c1ccc(cc1)....
8 6OW2 ic50 = 3 nM NB4 C22 H36 F N7 O4 Cc1nc(c(c(....
9 3STR Ki = 334 nM 3LI C28 H33 Cl N10 O4 S Cc1cccc(c1....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3SW8 Ki = 25910 nM 5LI C10 H10 Cl2 N2 O3 c1cc(c(c(c....
2 3SVJ Ki = 117 nM 4LI C27 H32 Cl N9 O2 S Cc1cccc(c1....
3 2AI7 ic50 = 0.4 uM SB7 C10 H15 N O2 c1ccc(cc1)....
4 2AIE ic50 = 2.2 uM SB9 C10 H14 N2 O2 Cc1cccc(n1....
5 2AIA ic50 = 3.9 uM SB8 C16 H15 N O4 c1ccc(cc1)....
6 6OW7 ic50 = 1 nM N9Y C20 H29 N5 O4 c1ccnc(c1)....
7 4EOX ic50 = 0.28 nM 0S5 C22 H29 N3 O5 c1ccc(cc1)....
8 6OW2 ic50 = 3 nM NB4 C22 H36 F N7 O4 Cc1nc(c(c(....
9 3STR Ki = 334 nM 3LI C28 H33 Cl N10 O4 S Cc1cccc(c1....
10 3G6N - MET ALA SER n/a n/a
11 2OKL - BB2 C19 H35 N3 O5 CCCCC[C@H]....
12 1LQY - BB2 C19 H35 N3 O5 CCCCC[C@H]....
13 5JF3 Ki = 38 nM SF5 C18 H23 N3 O5 CCCC[C@H](....
14 5JEZ - MET ALA SER n/a n/a
15 5JF7 Ki = 909 nM 6JU C17 H15 Br N2 O2 c1ccc(cc1)....
16 5JF2 Ki = 13 nM SF7 C16 H20 F N3 O3 CCCC[C@H](....
17 5JF5 Ki = 63 nM 7JT C19 H23 N3 O5 c1cc2c(cc1....
18 5JF0 - MET ALA ARG n/a n/a
19 5JF4 Ki = 65 nM 6JT C20 H23 N3 O4 c1ccc2c(c1....
20 5JF6 Ki = 62 nM BB4 C10 H9 Br N2 O2 c1cc2c(cc1....
21 5JF1 Ki = 64 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
22 5JF8 Ki = 1428 nM PN3 C15 H22 N2 O4 CC(C)(C)OC....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3SW8 Ki = 25910 nM 5LI C10 H10 Cl2 N2 O3 c1cc(c(c(c....
2 3SVJ Ki = 117 nM 4LI C27 H32 Cl N9 O2 S Cc1cccc(c1....
3 2AI7 ic50 = 0.4 uM SB7 C10 H15 N O2 c1ccc(cc1)....
4 2AIE ic50 = 2.2 uM SB9 C10 H14 N2 O2 Cc1cccc(n1....
5 2AIA ic50 = 3.9 uM SB8 C16 H15 N O4 c1ccc(cc1)....
6 6OW7 ic50 = 1 nM N9Y C20 H29 N5 O4 c1ccnc(c1)....
7 4EOX ic50 = 0.28 nM 0S5 C22 H29 N3 O5 c1ccc(cc1)....
8 6OW2 ic50 = 3 nM NB4 C22 H36 F N7 O4 Cc1nc(c(c(....
9 3STR Ki = 334 nM 3LI C28 H33 Cl N10 O4 S Cc1cccc(c1....
10 3G6N - MET ALA SER n/a n/a
11 2OKL - BB2 C19 H35 N3 O5 CCCCC[C@H]....
12 1Q1Y - BB2 C19 H35 N3 O5 CCCCC[C@H]....
13 1LQY - BB2 C19 H35 N3 O5 CCCCC[C@H]....
14 5JF3 Ki = 38 nM SF5 C18 H23 N3 O5 CCCC[C@H](....
15 5JEZ - MET ALA SER n/a n/a
16 5JF7 Ki = 909 nM 6JU C17 H15 Br N2 O2 c1ccc(cc1)....
17 5JF2 Ki = 13 nM SF7 C16 H20 F N3 O3 CCCC[C@H](....
18 5JF5 Ki = 63 nM 7JT C19 H23 N3 O5 c1cc2c(cc1....
19 5JF0 - MET ALA ARG n/a n/a
20 5JF4 Ki = 65 nM 6JT C20 H23 N3 O4 c1ccc2c(c1....
21 5JF6 Ki = 62 nM BB4 C10 H9 Br N2 O2 c1cc2c(cc1....
22 5JF1 Ki = 64 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
23 5JF8 Ki = 1428 nM PN3 C15 H22 N2 O4 CC(C)(C)OC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5LI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5LI 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5LI; Similar ligands found: 44
No: Ligand Similarity coefficient
1 E9S 0.9248
2 BSA 0.9140
3 P1J 0.8985
4 KYN 0.8983
5 S8P 0.8964
6 HL6 0.8951
7 BZM 0.8933
8 GXD 0.8917
9 JON 0.8916
10 GXG 0.8916
11 IJ1 0.8915
12 GZV 0.8909
13 0V8 0.8908
14 JKK 0.8878
15 IJ4 0.8874
16 0V7 0.8864
17 JOT 0.8849
18 DBS 0.8849
19 7HV 0.8822
20 SZA 0.8798
21 XI7 0.8749
22 5HG 0.8734
23 DTB 0.8720
24 SB7 0.8693
25 6L6 0.8686
26 YE6 0.8669
27 5ER 0.8664
28 D8I 0.8658
29 EMU 0.8647
30 4K2 0.8646
31 1Q2 0.8646
32 D53 0.8644
33 0HZ 0.8623
34 EXP 0.8622
35 WA2 0.8617
36 PHQ DAL 0.8609
37 JCQ 0.8595
38 PAU 0.8590
39 IAG 0.8587
40 0OM 0.8575
41 ND5 0.8567
42 KPV 0.8565
43 ZMG 0.8537
44 JF5 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EOX; Ligand: 0S5; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 4eox.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1G27 BB1 38.6905
2 1G27 BB1 38.6905
3 1G27 BB1 38.6905
4 1RL4 BRR 49.4681
5 1RL4 BRR 49.4681
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