Receptor
PDB id Resolution Class Description Source Keywords
4OD7 1.6 Å NON-ENZYME: OTHER COMPLEX STRUCTURE OF PROTEUS MIRABLIS DSBA (C30S) WITH A NON COVALENTLY BOUND PEPTIDE PWATCDS PROTEUS MIRABILIS OXIDATIVE FOLDING PROTEIN VIRULENCE FACTOR MATURATION PROTEDISULFIDE OXIDOREDUCTASE THIOREDOXIN DSBA DITHIOL EXCHANPERIPLASMIC OXIDOREDUCTASE-PEPTIDE COMPLEX
Ref.: CRYSTAL STRUCTURE OF THE DITHIOL OXIDASE DSBA ENZYM PROTEUS MIRABILIS BOUND NON-COVALENTLY TO AN ACTIVE PEPTIDE LIGAND. J.BIOL.CHEM. V. 289 19810 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SCN A:202;
C:201;
C:202;
A:201;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
58.082 C N S C(#N)...
ACE PRO TRP ALA THR CYS ASP SER NH2 D:65;
F:65;
E:65;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
819.894 n/a SCC(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OD7 1.6 Å NON-ENZYME: OTHER COMPLEX STRUCTURE OF PROTEUS MIRABLIS DSBA (C30S) WITH A NON COVALENTLY BOUND PEPTIDE PWATCDS PROTEUS MIRABILIS OXIDATIVE FOLDING PROTEIN VIRULENCE FACTOR MATURATION PROTEDISULFIDE OXIDOREDUCTASE THIOREDOXIN DSBA DITHIOL EXCHANPERIPLASMIC OXIDOREDUCTASE-PEPTIDE COMPLEX
Ref.: CRYSTAL STRUCTURE OF THE DITHIOL OXIDASE DSBA ENZYM PROTEUS MIRABILIS BOUND NON-COVALENTLY TO AN ACTIVE PEPTIDE LIGAND. J.BIOL.CHEM. V. 289 19810 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 6BR4 - 60L C12 H13 N S CNCc1cccc(....
2 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
3 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
4 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
5 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
6 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
7 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
8 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 6BR4 - 60L C12 H13 N S CNCc1cccc(....
2 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
3 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
4 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
5 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
6 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
7 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
8 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE PRO TRP ALA THR CYS ASP SER NH2; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PRO TRP ALA THR CYS ASP SER NH2 1 1
2 SER PRO LEU ASP SER LEU TRP TRP ILE 0.516129 0.887324
3 THR LEU PRO TRP ASP LEU TRP THR THR 0.506494 0.885714
4 ILE SER PRO ARG THR LEU ASP ALA TRP 0.502857 0.842105
5 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.496644 0.826087
6 ACE PRO GLN GLN ALA THR ASP ASP 0.492754 0.865672
7 PRO GLN PRO VAL ASP SER TRP VAL 0.481481 0.926471
8 GLY SER ASP PRO TRP LYS 0.476821 0.910448
9 GLU LEU ASP HIS TRP ALA SER 0.467532 0.732394
10 ALA LEU ASP LYS TRP ALA SER 0.466216 0.782609
11 PRO ALA TRP ASP GLU THR ASN LEU 0.465839 0.814286
12 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.458333 0.876712
13 ALA VAL PRO TRP 0.456522 0.808824
14 PHE SER ASP PRO TRP GLY GLY 0.45625 0.897059
15 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.451807 0.855072
16 GLU LEU ASP ORN TRP ALA SER 0.45098 0.768116
17 ASN ASP TRP LEU LEU PRO SER TYR 0.450292 0.876712
18 GLU ASN ASP LYS TRP ALA SER 0.448052 0.794118
19 GLU LEU ASP LYS TRP ALA SER 0.448052 0.782609
20 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.447674 0.847222
21 GLU LEU ASP HOX TRP ALA SER 0.442308 0.708333
22 MET HIS PRO ALA GLN THR SER GLN TRP 0.441341 0.916667
23 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.439306 0.842105
24 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.438596 0.880597
25 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.438503 0.842105
26 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.437158 0.868421
27 ACE TRP HIS THR ALA NH2 NH2 0.43662 0.695652
28 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.436364 0.714286
29 GLU GLN ASP LYS TRP ALA SER 0.435897 0.80597
30 THR SER THR THR SER VAL ALA SER SER TRP 0.434483 0.75
31 GLU PRO GLN ALA PRO TRP MET GLU 0.433735 0.857143
32 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.433735 0.857143
33 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.433526 0.875
34 GLU LEU ASP NRG TRP ALA SER 0.430303 0.662651
35 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.42487 0.820513
36 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.423841 0.753623
37 ALA SER ASN GLU ASN TRP GLU THR MET 0.423077 0.788732
38 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.420213 0.8
39 TRP PRO TRP 0.419118 0.764706
40 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.417178 0.704225
41 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.416667 0.789474
42 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.416667 0.790123
43 SER TRP PHE GLN THR ASP LEU 0.416149 0.757143
44 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.413978 0.797297
45 GLU ALA ASP LYS TRP GLN SER 0.411392 0.80597
46 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.410811 0.789474
47 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.410256 0.790123
48 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.409357 0.736842
49 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.408537 0.797101
50 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.408163 0.807692
51 SER TRP PHE PRO 0.408163 0.867647
52 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.406977 0.723684
53 ARG PHE PRO LEU THR PHE GLY TRP 0.406593 0.815789
54 ASN GLN DPR TRP GLN 0.406452 0.794118
55 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.406417 0.855263
56 MET ASP TRP ASN MET HIS ALA ALA 0.404908 0.722222
57 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.404255 0.851351
58 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.402299 0.814286
59 VAL ASP SER LYS ASN THR SER SER TRP 0.401235 0.811594
60 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.401099 0.75
61 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.4 0.814286
62 GLU LEU ASP LYS TRP ALA ASN 0.4 0.742857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OD7; Ligand: ACE PRO TRP ALA THR CYS ASP SER NH2; 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: 4od7.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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