Receptor
PDB id Resolution Class Description Source Keywords
4PI7 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF S. AUREUS AUTOLYSIN E IN COMPLEX WITH DISACCHARIDE NAM-NAG STAPHYLOCOCCUS AUREUS DISACCHARIDE AUTOLYSIN GLYCOSIDASE PEPTIDOGLYCAN HYDROLA
Ref.: THE MECHANISM BEHIND THE SELECTION OF TWO DIFFERENT SITES IN NAG-NAM POLYMERS IUCRJ V. 4 185 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:312;
A:308;
A:303;
A:311;
A:313;
A:307;
A:309;
A:304;
A:306;
A:305;
A:310;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
SO4 A:314;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
AMU NAG B:1;
 Valid;
 none;
 submit data
495.458 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PI8 1.39 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CATALYTIC MUTANT E138A OF S. AUREUS AUT IN COMPLEX WITH DISACCHARIDE NAG-NAM STAPHYLOCOCCUS AUREUS AUTOLYSIN PEPTIDOGLYCAN GLYCOSIDASE HYDROLASE
Ref.: THE MECHANISM BEHIND THE SELECTION OF TWO DIFFERENT SITES IN NAG-NAM POLYMERS IUCRJ V. 4 185 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4PI7 - AMU NAG n/a n/a
2 4PI9 - 3LT C19 H32 N4 O11 C[C@@H](C(....
3 4PI8 - AMU NAG n/a n/a
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 4PI7 - AMU NAG n/a n/a
2 4PI9 - 3LT C19 H32 N4 O11 C[C@@H](C(....
3 4PI8 - AMU NAG n/a n/a
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 4PI7 - AMU NAG n/a n/a
2 4PI9 - 3LT C19 H32 N4 O11 C[C@@H](C(....
3 4PI8 - AMU NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AMU NAG; Similar ligands found: 98
No: Ligand ECFP6 Tc MDL keys Tc
1 AMU NAG 1 1
2 AMU ALA NAG DGL 0.692308 0.925926
3 AMV NAG AMU NAG 0.686747 0.980392
4 MUB ALA NAG GLN 0.677419 0.925926
5 MUB ALA NAG DGN 0.677419 0.909091
6 MUB ALA NAG ZGL 0.666667 0.909091
7 NM9 NAG 0.625 0.942308
8 NAG AH0 0.611765 0.925926
9 A2G NAG 0.608108 0.96
10 GDL NAG 0.586667 0.96
11 MAN NAG 0.56 0.9
12 NAG NAG NAG NAG NAG NAG NAG NAG 0.556962 0.98
13 NAG NAG NAG NAG NAG 0.556962 0.98
14 NAG NAG NAG NAG NAG NAG 0.556962 0.98
15 NDG NAG NAG NAG NAG 0.556962 0.98
16 NAG GAL FUC FUC A2G 0.531915 0.98
17 NAG FUC GAL FUC A2G 0.531915 0.98
18 MBG A2G 0.518987 0.901961
19 BGC GAL NGA 0.518072 0.9
20 NAG BDP NAG BDP NAG BDP NAG 0.516129 1
21 NDG NAG 0.5125 0.98
22 NAG GAL NAG 0.511628 0.96
23 BMA MAN NAG 0.5 0.9
24 BGC GAL NAG 0.494253 0.9
25 GAL NGA 0.493827 0.846154
26 ALA NAG AH0 DAL 0.49 0.909091
27 GAL NGA A2G 0.488095 0.96
28 MBG NAG 0.4875 0.901961
29 GAL SIA NGA 0.480769 0.961538
30 MAN MAN NAG 0.477273 0.865385
31 NAG NAG BMA MAN NAG 0.474227 0.98
32 NDG FUC GAL FUC 0.47191 0.94
33 NAG GAL FUC FUC 0.47191 0.94
34 MMA MAN NAG 0.471264 0.901961
35 BGC FUC GAL FUC A2G 0.46875 0.94
36 NAG GAL GLC NAG GLC RAM 0.468085 0.96
37 BGC GAL GLA NGA 0.467391 0.9
38 AH0 NAG 0.466667 0.890909
39 GAL FUC A2G 0.465909 0.92
40 3QL 0.465116 0.888889
41 NAG NAG NAG NAG 0.460674 0.907407
42 NAG NAG NAG NAG NAG NAG NAG 0.460674 0.907407
43 NAG NAG NAG 0.460674 0.907407
44 NAG FUC GAL 0.45977 0.92
45 BGC FUC GAL NAG 0.458333 0.92
46 BMA Z4Y NAG 0.457447 0.882353
47 SER A2G 0.45679 0.867925
48 ALA FGA LYS DAL DAL AMV NAG 0.454545 0.833333
49 MAN MAN MAN NAG NAG 0.452632 0.96
50 MAG 0.452055 0.843137
51 2F8 0.452055 0.843137
52 A2G GAL NAG 0.450549 0.96
53 A2G GAL 0.45 0.9
54 NAG NGO 0.449438 0.872727
55 BGC GAL FUC A2G 0.44898 0.92
56 AMU 0.448718 0.86
57 SN5 SN5 0.445783 0.796296
58 MMA MAN NAG MAN NAG NAG 0.443299 0.960784
59 6Y2 0.442105 0.78125
60 Z4S NAG NAG 0.44086 0.907407
61 MA8 0.440476 0.8
62 NGT NAG 0.43956 0.8
63 Z3Q NGA 0.434783 0.786885
64 NAG GAL 0.432099 0.9
65 NDG GLA NAG GLC RAM 0.431193 0.98
66 NDG NAG GLA NAG GLC RAM 0.431193 0.98
67 BGC GAL SIA NAG 0.431034 0.961538
68 GN1 0.428571 0.745763
69 NG1 0.428571 0.745763
70 GAL NAG 0.428571 0.9
71 LEC NGA 0.427083 0.78125
72 MAN NAG GAL 0.426966 0.9
73 NAG NOJ NAG 0.425532 0.875
74 NAG NOJ NAG NAG 0.425532 0.892857
75 NAG NAG NAG TMX 0.423913 0.862069
76 TNR 0.421687 0.849057
77 3YW 0.419753 0.823529
78 NDG GLA GLC NAG GLC RAM 0.419643 0.98
79 NAG GAL FUC 0.417582 0.92
80 NAG GAL NAG GAL NAG GAL 0.414894 0.98
81 NAG GAL NAG GAL 0.414894 0.96
82 NDG BMA MAN MAN NAG GAL NAG 0.414414 0.98
83 NAG NGT NAG 0.412371 0.816667
84 BMA MAN MAN NAG GAL NAG 0.411215 0.96
85 NDG BMA MAN MAN NAG MAN MAN 0.410714 0.96
86 NAG NAG BMA MAN MAN NAG GAL NAG 0.410714 0.98
87 NAG GAL FUC A2G 0.406593 0.92
88 GAL NAG GAL 0.406593 0.9
89 HSQ 0.402778 0.8
90 NAG 0.402778 0.8
91 NDG 0.402778 0.8
92 BM3 0.402778 0.8
93 NGA 0.402778 0.8
94 A2G 0.402778 0.8
95 NAG BDP 0.402299 0.94
96 NAA AMI NAA 0.401961 0.742424
97 AO3 0.401961 0.742424
98 DGN ALA NDG LAC 0.4 0.854545
Similar Ligands (3D)
Ligand no: 1; Ligand: AMU NAG; Similar ligands found: 1
No: Ligand Similarity coefficient
1 MUB NAG 0.9375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PI8; Ligand: AMU NAG; 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: 4pi8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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