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 1610 families.
1 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6PD7 Kd = 290 uM OAJ C21 H20 N2 O5 Cc1cc(ccc1....
2 6PBI Kd = 365 uM O6Y C20 H20 N2 O3 Cc1cc(ccc1....
3 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
4 6PLI Kd = 230 uM ONY C22 H22 N4 O3 Cc1cc(ccc1....
5 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
6 6PDH Kd = 62 uM OAV C23 H24 N4 O2 CCN(CCn1cc....
7 6BR4 - 60L C12 H13 N S CNCc1cccc(....
8 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
9 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
10 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
11 6WHD Kd = 490 uM KFS C16 H13 N O3 Cc1cc(ccc1....
12 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
13 6PGJ - OAJ C21 H20 N2 O5 Cc1cc(ccc1....
14 6PC9 Kd = 480 uM O7P C21 H21 N3 O3 Cc1cc(ccc1....
15 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
16 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
17 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
18 6PG1 - O7P C21 H21 N3 O3 Cc1cc(ccc1....
19 6PIQ - OAV C23 H24 N4 O2 CCN(CCn1cc....
20 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
21 6PG2 - O6Y C20 H20 N2 O3 Cc1cc(ccc1....
22 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
23 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
24 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
25 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6PD7 Kd = 290 uM OAJ C21 H20 N2 O5 Cc1cc(ccc1....
2 6PBI Kd = 365 uM O6Y C20 H20 N2 O3 Cc1cc(ccc1....
3 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
4 6PLI Kd = 230 uM ONY C22 H22 N4 O3 Cc1cc(ccc1....
5 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
6 6PDH Kd = 62 uM OAV C23 H24 N4 O2 CCN(CCn1cc....
7 6BR4 - 60L C12 H13 N S CNCc1cccc(....
8 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
9 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
10 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
11 6WHD Kd = 490 uM KFS C16 H13 N O3 Cc1cc(ccc1....
12 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
13 6PGJ - OAJ C21 H20 N2 O5 Cc1cc(ccc1....
14 6PC9 Kd = 480 uM O7P C21 H21 N3 O3 Cc1cc(ccc1....
15 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
16 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
17 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
18 6PG1 - O7P C21 H21 N3 O3 Cc1cc(ccc1....
19 6PIQ - OAV C23 H24 N4 O2 CCN(CCn1cc....
20 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
21 6PG2 - O6Y C20 H20 N2 O3 Cc1cc(ccc1....
22 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
23 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
24 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
25 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE PRO TRP ALA THR CYS ASP SER NH2; Similar ligands found: 66
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 ILE SER PRO ARG THR LEU ASP ALA TRP 0.502857 0.842105
4 ACE PRO GLN GLN ALA THR ASP ASP 0.492754 0.865672
5 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.481707 0.9
6 GLY SER ASP PRO TRP LYS 0.48 0.910448
7 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.473684 0.826087
8 GLU LEU ASP HIS TRP ALA SER 0.467532 0.732394
9 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.466292 0.876712
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 ALA VAL PRO TRP 0.456522 0.808824
13 PHE SER ASP PRO TRP GLY GLY 0.45625 0.897059
14 LEU LEU TRP ALA GLY PRO MET ALA VAL 0.451807 0.84507
15 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.451807 0.830986
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 ASN ASP LYS TRP ALA SER 0.448052 0.794118
20 GLU LEU ASP LYS TRP ALA SER 0.448052 0.782609
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 0.441176 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 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.438272 0.714286
28 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.437158 0.868421
29 ACE TRP HIS THR ALA NH2 NH2 0.43662 0.695652
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 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 ALA TRP VAL ILE PRO ALA 0.414966 0.771429
44 ALA PRO ALA TRP LEU PHE GLU ALA 0.414201 0.814286
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 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.409357 0.723684
50 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.409357 0.736842
51 ASP ASN TRP GLN ASN GLY THR SER 0.408805 0.794118
52 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.408537 0.797101
53 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.408163 0.807692
54 SER TRP PHE PRO 0.408163 0.867647
55 ARG PHE PRO LEU THR PHE GLY TRP 0.406593 0.815789
56 ASN GLN DPR TRP GLN 0.406452 0.794118
57 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.406417 0.855263
58 MET ASP TRP ASN MET HIS ALA ALA 0.404908 0.722222
59 MET TYR TRP TYR PRO TYR 0.404908 0.794521
60 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.404255 0.851351
61 FME ASP VAL GLU ALA TRP LEU 0.402439 0.676056
62 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.402299 0.814286
63 VAL ASP SER LYS ASN THR SER SER TRP 0.401235 0.811594
64 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.401099 0.75
65 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.4 0.814286
66 GLU LEU ASP LYS TRP ALA ASN 0.4 0.742857
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE PRO TRP ALA THR CYS ASP SER NH2; 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 : 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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