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 1579 families.
1 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
2 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
3 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
4 6BR4 - 60L C12 H13 N S CNCc1cccc(....
5 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
6 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
7 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
8 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
9 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
10 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
11 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
12 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
13 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
14 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
15 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
2 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
3 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
4 6BR4 - 60L C12 H13 N S CNCc1cccc(....
5 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
6 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
7 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
8 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
9 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
10 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
11 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
12 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
13 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
14 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
15 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE PRO TRP ALA THR CYS ASP SER NH2; Similar ligands found: 63
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 ACE LEU TRP TRP PRO ASP 0.479452 0.814286
9 GLY SER ASP PRO TRP LYS 0.476821 0.910448
10 GLU LEU ASP HIS TRP ALA SER 0.467532 0.732394
11 ALA LEU ASP LYS TRP ALA SER 0.466216 0.782609
12 PRO ALA TRP ASP GLU THR ASN LEU 0.465839 0.814286
13 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.458333 0.876712
14 ALA VAL PRO TRP 0.456522 0.808824
15 PHE SER ASP PRO TRP GLY GLY 0.45625 0.897059
16 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.451807 0.855072
17 GLU LEU ASP ORN TRP ALA SER 0.45098 0.768116
18 ASN ASP TRP LEU LEU PRO SER TYR 0.450292 0.876712
19 GLU LEU ASP LYS TRP ALA SER 0.448052 0.782609
20 GLU ASN ASP LYS TRP ALA SER 0.448052 0.794118
21 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.447674 0.847222
22 GLU LEU ASP HOX TRP ALA SER 0.442308 0.708333
23 MET HIS PRO ALA GLN THR SER GLN TRP 0.441341 0.916667
24 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.439306 0.842105
25 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.438596 0.880597
26 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.438503 0.842105
27 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.437158 0.868421
28 ACE TRP HIS THR ALA NH2 NH2 0.43662 0.695652
29 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.436364 0.714286
30 GLU GLN ASP LYS TRP ALA SER 0.435897 0.80597
31 THR SER THR THR SER VAL ALA SER SER TRP 0.434483 0.75
32 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.433735 0.857143
33 GLU PRO GLN ALA PRO TRP MET GLU 0.433735 0.857143
34 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.433526 0.875
35 GLU LEU ASP NRG TRP ALA SER 0.430303 0.662651
36 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.42487 0.820513
37 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.423841 0.753623
38 ALA SER ASN GLU ASN TRP GLU THR MET 0.423077 0.788732
39 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.420213 0.8
40 TRP PRO TRP 0.419118 0.764706
41 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.417178 0.704225
42 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.416667 0.790123
43 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.416667 0.789474
44 SER TRP PHE GLN THR ASP LEU 0.416149 0.757143
45 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.413978 0.797297
46 GLU ALA ASP LYS TRP GLN SER 0.411392 0.80597
47 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.410811 0.789474
48 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.410256 0.790123
49 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.409357 0.736842
50 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.408537 0.797101
51 SER TRP PHE PRO 0.408163 0.867647
52 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.408163 0.807692
53 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.406977 0.723684
54 ARG PHE PRO LEU THR PHE GLY TRP 0.406593 0.815789
55 ASN GLN DPR TRP GLN 0.406452 0.794118
56 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.406417 0.855263
57 MET ASP TRP ASN MET HIS ALA ALA 0.404908 0.722222
58 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.404255 0.851351
59 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.402299 0.814286
60 VAL ASP SER LYS ASN THR SER SER TRP 0.401235 0.811594
61 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.401099 0.75
62 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.4 0.814286
63 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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