Receptor
PDB id Resolution Class Description Source Keywords
1E54 2.1 Å NON-ENZYME: OTHER ANION-SELECTIVE PORIN FROM COMAMONAS ACIDOVORANS COMAMONAS ACIDOVORANS OUTER MEMBRANE PROTEIN ANIONEN CHANNEL CHANNEL PROTEIN BE
Ref.: CRYSTAL STRUCTURE OF OMP32, THE ANION-SELECTIVE POR COMAMONAS ACIDOVORANS, IN COMPLEX WITH A PERIPLASMI PEPTIDEAT 2.1 A RESOLUTION STRUCTURE V. 8 981 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP ASN TRP GLN ASN GLY THR SER B:401;
 Valid;
 none;
 submit data
919.883 n/a O=C([...
CA A:500;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
SO4 A:600;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FGQ 1.45 Å NON-ENZYME: OTHER HIGH RESOLUTION X-RAY STRUCTURE OF OMP32 IN COMPLEX WITH MAL DELFTIA ACIDOVORANS PORIN MALATE OUTER MEMBRANE PROTEIN MEMBRANE PROTEIN
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURES AND MOLECULAR DY STUDIES REVEAL SUBSTRATE BINDING IN THE PORIN OMP32 J.BIOL.CHEM. V. 281 7413 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 2FGR - ASP ASN TRP GLN ASN GLY THR SER n/a n/a
2 1E54 - ASP ASN TRP GLN ASN GLY THR SER n/a n/a
3 2FGQ - MLT C4 H6 O5 C([C@H](C(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 2FGR - ASP ASN TRP GLN ASN GLY THR SER n/a n/a
2 1E54 - ASP ASN TRP GLN ASN GLY THR SER n/a n/a
3 2FGQ - MLT C4 H6 O5 C([C@H](C(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 2FGR - ASP ASN TRP GLN ASN GLY THR SER n/a n/a
2 1E54 - ASP ASN TRP GLN ASN GLY THR SER n/a n/a
3 2FGQ - MLT C4 H6 O5 C([C@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASP ASN TRP GLN ASN GLY THR SER; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP ASN TRP GLN ASN GLY THR SER 1 1
2 ALA SER ASN GLU ASN TRP GLU THR MET 0.618321 0.854839
3 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.593103 0.818182
4 ASP TRP ASN 0.5625 0.818182
5 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.557823 0.916667
6 GLU ALA ASP LYS TRP GLN SER 0.554745 0.87931
7 GLU ASN ASP LYS TRP ALA SER 0.554745 0.929825
8 GLU GLN ASP LYS TRP ALA SER 0.550725 0.87931
9 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.550336 0.830769
10 SER LEU LEU MET TRP ILE THR GLN SER 0.549296 0.8125
11 ASP TRP GLU ILE VAL 0.543307 0.745763
12 ACE ASN TRP GLU THR PHE 0.541353 0.862069
13 ASP SER TRP LYS ASP GLY CYS TYR 0.537415 0.868852
14 SER LEU LEU MET TRP ILE THR GLN LEU 0.531469 0.8125
15 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.526718 0.8125
16 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.52349 0.9
17 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.517483 0.830769
18 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.516779 0.809524
19 ILE ASP TRP PHE ASP GLY LYS GLU 0.513514 0.803279
20 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.512821 0.818182
21 ILE ASP TRP PHE ASP GLY LYS ASP 0.510345 0.803279
22 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.510067 0.883333
23 SER LEU LEU MET TRP ILE THR GLN CYS 0.506757 0.8125
24 PRO ALA TRP ASP GLU THR ASN LEU 0.506667 0.885246
25 SER LEU LEU MET TRP ILE THR GLN ALA 0.503401 0.8125
26 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.5 0.883333
27 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.496183 0.79661
28 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.493243 0.816667
29 MET ASN TRP ASN ILE 0.487805 0.793103
30 VAL ASP SER LYS ASN THR SER SER TRP 0.486301 0.915254
31 SER SER VAL VAL GLY VAL TRP TYR LEU 0.486301 0.852459
32 ILE ASP TRP PHE GLU GLY LYS GLU 0.483444 0.774194
33 GLU LEU ASP HOX TRP ALA SER 0.482759 0.819672
34 GLU LEU ASP ORN TRP ALA SER 0.482517 0.864407
35 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.481481 0.704225
36 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.480263 0.742424
37 MET ASP TRP ASN MET HIS ALA ALA 0.47973 0.75
38 GLU LEU ASP HIS TRP ALA SER 0.479452 0.85
39 GLU LEU ASP LYS TRP ALA SER 0.479167 0.85
40 GLU LEU ASP NRG TRP ALA SER 0.477124 0.68
41 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.476821 0.830508
42 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.475904 0.69863
43 ARG LEU TRP SER 0.473684 0.738462
44 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.471698 0.731343
45 ALA LEU ASP LYS TRP ALA SER 0.468085 0.85
46 SER SER VAL ILE GLY VAL TRP TYR LEU 0.467105 0.83871
47 SER LEU LEU MET TRP ILE THR GLN VAL 0.464052 0.796875
48 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.463576 0.866667
49 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.460123 0.887097
50 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.460123 0.735294
51 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.459459 0.836066
52 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.459302 0.69863
53 GLU LEU GLU LYS TRP ALA SER 0.458333 0.803279
54 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.456954 0.741935
55 GLU LEU ASP LYS TRP ALA ASN 0.455782 0.833333
56 ACE GLU TRP TRP TRP 0.454545 0.724138
57 GLU ASP ASN ASP TRP ASN 0.453782 0.818182
58 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.451219 0.782609
59 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.447853 0.768116
60 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.447368 0.85
61 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.446429 0.694444
62 ALA LEU ASP LYS TRP ASP 0.445255 0.8
63 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.445205 0.772727
64 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.444444 0.694444
65 MET HIS PRO ALA GLN THR SER GLN TRP 0.44186 0.774648
66 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.441176 0.84375
67 TRP GLU GLU LEU 0.44 0.728814
68 TYR MET TRP ASP GLY TRP TYR MET QJE 0.438272 0.732394
69 SER ARG TYR TRP ALA ILE ARG THR ARG 0.438272 0.753623
70 GLN GLU GLU TRP SEP THR VAL MET 0.437909 0.71831
71 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.437086 0.790323
72 THR SER THR THR SER VAL ALA SER SER TRP 0.434783 0.877193
73 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.429577 0.746032
74 GLU LEU ASP LYS TRP ALA GLY 0.428571 0.770492
75 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.426136 0.760563
76 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.425926 0.735294
77 ASN ASP TRP LEU LEU PRO SER TYR 0.42515 0.785714
78 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.422619 0.704225
79 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.421769 0.701493
80 MET LEU ILE TYR SER MET TRP GLY LYS 0.421053 0.768116
81 ASP GLU ASP LYS TRP ASP ASP PHE 0.41844 0.810345
82 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.416667 0.796875
83 ACE TRP HIS THR ALA NH2 NH2 0.416058 0.779661
84 SER PRO LEU ASP SER LEU TRP TRP ILE 0.415094 0.768116
85 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.413174 0.753846
86 LYS TRP LYS 0.412698 0.758621
87 ALA SER ASN GLU HIS MET GLU THR MET 0.410959 0.78125
88 ACE PRO TRP ALA THR CYS ASP SER NH2 0.408805 0.794118
89 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.405556 0.733333
90 PCA GLN TRP 0.40458 0.741379
91 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.404372 0.714286
92 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.40107 0.64
93 SER GLN TYR TYR TYR ASN SER LEU 0.4 0.770492
94 VAL GLY LEU TRP LYS SER 0.4 0.725806
95 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.4 0.691176
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP ASN TRP GLN ASN GLY THR SER; 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 : 2FGQ; Ligand: MLT; 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: 2fgq.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2FGQ; Ligand: MLT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2fgq.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2FGQ; Ligand: MLT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2fgq.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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