Receptor
PDB id Resolution Class Description Source Keywords
4CFP 2.15 Å EC: 4.2.2.- CRYSTAL STRUCTURE OF MLTC IN COMPLEX WITH TETRASACCHARIDE AT RESOLUTION ESCHERICHIA COLI LYASE
Ref.: STRUCTURE AND CELL WALL CLEAVAGE BY MODULAR LYTIC TRANSGLYCOSYLASE MLTC OF ESCHERICHIA COLI. ACS CHEM.BIOL. V. 9 2058 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT B:1364;
 Invalid;
 none;
 submit data
192.124 C6 H8 O7 C(C(=...
P6G A:1365;
 Invalid;
 none;
 submit data
282.331 C12 H26 O7 C(COC...
AMV NAG AMU NAG D:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
986.928 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CFP 2.15 Å EC: 4.2.2.- CRYSTAL STRUCTURE OF MLTC IN COMPLEX WITH TETRASACCHARIDE AT RESOLUTION ESCHERICHIA COLI LYASE
Ref.: STRUCTURE AND CELL WALL CLEAVAGE BY MODULAR LYTIC TRANSGLYCOSYLASE MLTC OF ESCHERICHIA COLI. ACS CHEM.BIOL. V. 9 2058 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4CHX - NAG AH0 ALA DGL API DAL DAL n/a n/a
2 4CFP - AMV NAG AMU NAG n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4CHX - NAG AH0 ALA DGL API DAL DAL n/a n/a
2 4CFP - AMV NAG AMU NAG n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4CHX - NAG AH0 ALA DGL API DAL DAL n/a n/a
2 4CFP - AMV NAG AMU NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AMV NAG AMU NAG; Similar ligands found: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 AMV NAG AMU NAG 1 1
2 NM9 NAG 0.725 0.961538
3 AMU NAG 0.686747 0.980392
4 MBG A2G 0.580247 0.921569
5 NAG NAG NAG NAG NAG 0.578313 0.960784
6 NDG NAG NAG NAG NAG 0.578313 0.960784
7 NAG NAG NAG NAG NAG NAG NAG NAG 0.578313 0.960784
8 NAG NAG NAG NAG NAG NAG 0.578313 0.960784
9 NAG AH0 0.55914 0.909091
10 NAG NAG NAG NAG 0.533333 0.890909
11 ALA FGA LYS DAL DAL AMV NAG 0.533333 0.85
12 NAG NAG NAG 0.533333 0.890909
13 NAG NAG NAG NAG NAG NAG NAG 0.533333 0.890909
14 GDL NAG 0.53012 0.941176
15 Z4S NAG NAG 0.526882 0.890909
16 MUB ALA NAG DGN 0.518519 0.892857
17 AMU ALA NAG DGL 0.514019 0.909091
18 NAG NOJ NAG 0.510638 0.859649
19 NAG NOJ NAG NAG 0.510638 0.877193
20 6Y2 0.510417 0.769231
21 MUB ALA NAG GLN 0.504587 0.909091
22 MUB ALA NAG ZGL 0.495413 0.892857
23 NAG NAG BMA MAN NAG 0.49505 0.960784
24 NAG NGT NAG 0.494845 0.803279
25 MMA MAN NAG 0.494505 0.921569
26 MBG NAG 0.494118 0.921569
27 Z3Q NGA 0.489362 0.774194
28 BGC GAL NGA 0.488889 0.882353
29 2F8 0.480519 0.862745
30 MAG 0.480519 0.862745
31 NAA AMI NAA 0.480392 0.757576
32 AO3 0.480392 0.757576
33 MMA MAN NAG MAN NAG NAG 0.48 0.980392
34 UMG 0.47619 0.844828
35 BMA MAN NAG 0.473118 0.882353
36 MAN NAG 0.470588 0.882353
37 MAN NAG GAL 0.467391 0.882353
38 BDP NPO NDG BDP NDG 0.464286 0.769231
39 NAG NAG NAG TMX 0.463158 0.87931
40 A2G NAG 0.45977 0.941176
41 GUM 0.457143 0.844828
42 NAG ASN NAG BMA MAN MAN NAG NAG 0.454545 0.892857
43 ALA NAG AH0 DAL 0.453704 0.892857
44 NAG GAL NAG 0.452632 0.941176
45 NDG NAG 0.449438 0.960784
46 MAG GAL FUC FUC 0.447917 0.941176
47 MAG FUC GAL FUC 0.447917 0.941176
48 GAL NAG GAL 0.446809 0.882353
49 BMA MAN MAN NAG GAL NAG 0.445455 0.941176
50 NAG NAG BMA 0.443299 0.872727
51 NAG NGO 0.442105 0.857143
52 3QL 0.44086 0.872727
53 BGC GAL NAG 0.4375 0.882353
54 MAN MAN NAG 0.4375 0.849057
55 FHY 0.436893 0.925926
56 NAG NAG BMA BMA 0.435644 0.909091
57 MA8 0.433333 0.785714
58 GAL NGA 0.433333 0.830189
59 NGT NAG 0.43299 0.786885
60 NAG NAG BMA MAN MAN NAG GAL NAG 0.431034 0.960784
61 GAL NGA A2G 0.430108 0.941176
62 BGC GAL GLA NGA 0.43 0.882353
63 GAL NAG GAL NAG GAL 0.424242 0.941176
64 NAG GAL NAG GAL NAG GAL 0.424242 0.960784
65 NAG GAL NAG GAL 0.424242 0.941176
66 NAG NAG BMA MAN MAN NAG NAG 0.423729 0.890909
67 NAA AMI NA1 0.423423 0.746269
68 NDG BMA MAN MAN NAG GAL NAG 0.422414 0.960784
69 SN5 SN5 0.422222 0.781818
70 LEC NGA 0.421569 0.769231
71 GAL SIA NGA 0.421053 0.943396
72 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.419355 0.875
73 NAG BDP NAG BDP NAG BDP NAG 0.419048 0.980392
74 MAN MAN MAN NAG NAG 0.417476 0.941176
75 YZ0 MAN MAN NAG MAN 0.416667 0.921569
76 SER A2G 0.41573 0.851852
77 BGC GAL SIA NAG 0.414634 0.943396
78 MGC GAL 0.409091 0.921569
79 JXD 0.408696 0.7
80 BMA Z4Y NAG 0.407767 0.865385
81 NAG NAG BMA MAN 0.40566 0.872727
82 GYP GZL NAG 0.40566 0.87037
83 BGC GAL FUC A2G 0.401869 0.901961
84 C4W NAG FUC BMA MAN NAG 0.401639 0.943396
85 AH0 NAG 0.4 0.875
86 TNR 0.4 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: AMV NAG AMU NAG; 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 : 4CFP; Ligand: AMV NAG AMU NAG; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4cfp.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6CFC BLG 14.6628
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