Receptor
PDB id Resolution Class Description Source Keywords
4A44 1.7 Å EC: 3.2.1.50 CPGH89CBM32-5, FROM CLOSTRIDIUM PERFRINGENS, IN COMPLEX WITH ANTIGEN CLOSTRIDIUM PERFRINGENS HYDROLASE FAMILY 89 GLYCOSIDE HYDROLASE FAMILY 32 CARBOHYDBINDING MODULE
Ref.: CARBOHYDRATE RECOGNITION BY AN ARCHITECTURALLY COMP ALPHA-N-ACETYLGLUCOSAMINIDASE FROM CLOSTRIDIUM PERF PLOS ONE V. 7 33524 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1501;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
NA A:1503;
A:1502;
A:1504;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
22.99 Na [Na+]
SER A2G A:1506;
 Valid;
 none;
 submit data
308.287 n/a O=C([...
CIT A:1505;
 Invalid;
 none;
 submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AAX 1.9 Å EC: 3.2.1.50 CPGH89CBM32-5, FROM CLOSTRIDIUM PERFRINGENS, IN COMPLEX WITH ACETYLGALACTOSAMINE CLOSTRIDIUM PERFRINGENS HYDROLASE FAMILY 89 GLYCOSIDE HYDROLASE FAMILY 32 CARBOHYDBINDING MODULE GH89 CBM32.
Ref.: CARBOHYDRATE RECOGNITION BY AN ARCHITECTURALLY COMP ALPHA-N-ACETYLGLUCOSAMINIDASE FROM CLOSTRIDIUM PERF PLOS ONE V. 7 33524 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4A45 Kd = 294 uM GAL NGA n/a n/a
2 4AAX Kd = 199 uM NGA C8 H15 N O6 CC(=O)N[C@....
3 4A41 Kd = 591 uM GAL C6 H12 O6 C([C@@H]1[....
4 4A44 - SER A2G n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4A45 Kd = 294 uM GAL NGA n/a n/a
2 4AAX Kd = 199 uM NGA C8 H15 N O6 CC(=O)N[C@....
3 4A41 Kd = 591 uM GAL C6 H12 O6 C([C@@H]1[....
4 4A44 - SER A2G n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4A45 Kd = 294 uM GAL NGA n/a n/a
2 4AAX Kd = 199 uM NGA C8 H15 N O6 CC(=O)N[C@....
3 4A41 Kd = 591 uM GAL C6 H12 O6 C([C@@H]1[....
4 4A44 - SER A2G n/a n/a
5 2J7M Ka = 1200 M^-1 NDG GAL FUC n/a n/a
6 2J1A Kd = 980 uM GAL C6 H12 O6 C([C@@H]1[....
7 2J1E Ka = 111 M^-1 NDG GAL n/a n/a
8 2V72 Ka = 1360 M^-1 GAL C6 H12 O6 C([C@@H]1[....
9 4P5Y Kd = 0.9 mM NGA C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SER A2G; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 SER A2G 1 1
2 3YW 0.683333 0.877551
3 TNR 0.650794 0.979592
4 SER MAN 0.6 0.836735
5 2F8 0.559322 0.823529
6 MAG 0.559322 0.823529
7 GN1 0.548387 0.728814
8 NG1 0.548387 0.728814
9 GAL NAG 0.536232 0.843137
10 GYU 0.507246 0.839286
11 A2G THR GAL NAG 0.488636 0.886792
12 NDG NAG 0.486111 0.849057
13 A2G SER GAL 0.474359 0.960784
14 MBG A2G 0.472222 0.811321
15 MAN NAG 0.471429 0.843137
16 GAL NGA 0.465753 0.826923
17 ACE SER SER VAL GLY A2G 0.460674 0.854545
18 A2G NAG 0.458333 0.865385
19 MBG NAG 0.458333 0.811321
20 GDL NAG 0.458333 0.865385
21 AMU NAG 0.45679 0.867925
22 A2G GAL NAG 0.45679 0.865385
23 NGA THR GAL NAG 0.450549 0.886792
24 HD4 0.448718 0.75
25 6ZC 0.447368 0.692308
26 LEC 0.447368 0.692308
27 57S 0.443038 0.75
28 GYT 0.435897 0.770492
29 NAG NAG NAG NAG NAG 0.434211 0.849057
30 NDG NAG NAG NAG NAG 0.434211 0.849057
31 NAG NAG NAG NAG NAG NAG 0.434211 0.849057
32 NAG NAG NAG NAG NAG NAG NAG NAG 0.434211 0.849057
33 NAG AH0 0.430233 0.807018
34 A2G 0.42623 0.816327
35 NAG 0.42623 0.816327
36 HSQ 0.42623 0.816327
37 BM3 0.42623 0.816327
38 NDG 0.42623 0.816327
39 NGA 0.42623 0.816327
40 GAL NGA A2G 0.423077 0.865385
41 Z3Q NGA 0.421687 0.770492
42 AH0 NAG 0.421687 0.775862
43 NAG NGO 0.419753 0.821429
44 BGC GAL NGA 0.417722 0.843137
45 3QL 0.417722 0.803571
46 AMV NAG AMU NAG 0.41573 0.851852
47 BMX BMX BMX BM3 0.414634 0.766667
48 NM9 NAG 0.414634 0.851852
49 MAN MAN NAG 0.414634 0.846154
50 ACA SER SER VAL GLY A2G 0.411765 0.844828
51 MMA MAN NAG 0.407407 0.811321
52 GAL FUC A2G 0.402439 0.826923
53 BMA MAN NAG 0.402439 0.843137
Similar Ligands (3D)
Ligand no: 1; Ligand: SER A2G; Similar ligands found: 3
No: Ligand Similarity coefficient
1 PDA 0.8615
2 PLI 0.8560
3 0JO 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AAX; Ligand: NGA; 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: 4aax.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback