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 2.15 A 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
NAG AMU NAG AMV B:1360;
A:1360;
Valid;
Valid;
none;
none;
submit data
986.928 n/a O=C([...
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...
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 2.15 A 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 - NAG AMU NAG AMV 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 - NAG AMU NAG AMV 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 - NAG AMU NAG AMV n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG AMU NAG AMV; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG AMU NAG AMV 1 1
2 NAG NM9 0.725 0.961538
3 NAG MUB 0.686747 0.980392
4 NAG AMU 0.686747 0.980392
5 MBG A2G 0.580247 0.921569
6 A2G MBG 0.580247 0.921569
7 CTO 0.578313 0.960784
8 NAG NAG NDG NAG 0.578313 0.960784
9 NAG NAG NAG NAG NAG NAG NAG NAG 0.578313 0.960784
10 NDG NAG NAG NAG 0.578313 0.960784
11 NAG NAG NAG NAG NDG 0.578313 0.960784
12 NAG NAG NDG 0.578313 0.960784
13 NAG NAG NAG NDG 0.578313 0.960784
14 NAG NAG NAG NAG NAG 0.578313 0.960784
15 NDG NAG NAG NDG 0.578313 0.960784
16 NAG NAG NAG NAG NAG NAG 0.578313 0.960784
17 NDG NAG NAG 0.578313 0.960784
18 NAG AH0 0.55914 0.909091
19 NAG ALA FGA LYS DAL DAL AMV 0.533333 0.85
20 NAG NAG NAG NAG 0.533333 0.890909
21 NAG NAG NAG 0.533333 0.890909
22 CBS CBS 0.53012 0.941176
23 NDG NAG 0.53012 0.941176
24 NAG GDL 0.53012 0.941176
25 CBS 0.53012 0.941176
26 Z4S NAG NAG 0.526882 0.890909
27 NAG AMU ALA DGL 0.514019 0.909091
28 NOJ NAG NAG NAG 0.510638 0.877193
29 NOJ NAG NAG 0.510638 0.859649
30 6Y2 0.510417 0.769231
31 DLD 0.5 0.816667
32 NAG MU2 0.495413 0.892857
33 NAG NAG NGT 0.494845 0.803279
34 NAG MAN MMA 0.494505 0.921569
35 NAG MBG 0.494118 0.921569
36 NGA GAL BGC 0.488889 0.882353
37 MAG 0.480519 0.862745
38 2F8 0.480519 0.862745
39 NAA NAA AMI 0.480392 0.757576
40 AO3 0.480392 0.757576
41 MMA MAN NAG MAN NAG NAG 0.48 0.980392
42 UMG 0.47619 0.844828
43 GAL NAG MAN 0.467391 0.882353
44 NDG BDP BDP NPO NDG 0.464286 0.769231
45 TCG 0.463158 0.87931
46 NAG NGA 0.45977 0.941176
47 NAG A2G 0.45977 0.941176
48 GUM 0.457143 0.844828
49 NAG NDG 0.455556 0.854545
50 NAG NAG 0.455556 0.854545
51 ASN NAG NAG BMA MAN MAN NAG NAG 0.454545 0.892857
52 ALA NAG AH0 DAL 0.453704 0.892857
53 NAG GAL NAG 0.452632 0.941176
54 NAG MAN BMA 0.451613 0.882353
55 NAG BMA NAG MAN MAN NAG NAG 0.45045 0.960784
56 GAL NAG 0.448276 0.882353
57 NAG GAL 0.448276 0.882353
58 NAG MAN BMA MAN NAG GAL 0.445455 0.941176
59 NAG NDG BMA 0.443299 0.872727
60 NAG NAG BMA 0.443299 0.872727
61 3QL 0.44086 0.872727
62 NAG NAG BMA MAN NAG 0.4375 0.890909
63 NAG GAL BGC 0.4375 0.882353
64 MAN MAN NAG 0.4375 0.849057
65 FHY 0.436893 0.925926
66 NAG NAG BMA BMA 0.435644 0.909091
67 LAT NAG GAL 0.434343 0.882353
68 GLC GAL NAG GAL 0.434343 0.882353
69 MA8 0.433333 0.785714
70 NGA GAL 0.433333 0.830189
71 GAL NAG GAL 0.43299 0.849057
72 NGT NAG 0.43299 0.786885
73 NAG MAN MAN 0.43299 0.882353
74 NAG NAG BMA MAN MAN NAG GAL NAG 0.431034 0.960784
75 GAL NGA A2G 0.430108 0.941176
76 NGA GLA GAL BGC 0.43 0.882353
77 GAL NAG GAL NAG GAL NAG 0.424242 0.960784
78 NAG GAL GAL NAG GAL 0.424242 0.941176
79 NAG GAL GAL NAG 0.424242 0.941176
80 NAG NAG BMA MAN MAN NAG NAG 0.423729 0.890909
81 NA1 NAA AMI 0.423423 0.746269
82 NAG MAN BMA NDG MAN NAG GAL 0.422414 0.960784
83 SN5 SN5 0.422222 0.781818
84 LEC NGA 0.421569 0.769231
85 SIA GAL NGA 0.421053 0.943396
86 MAG FUC GAL 0.421053 0.941176
87 NAG BDP NAG BDP NAG BDP NAG 0.419048 0.980392
88 NAG MAN 0.417582 0.921569
89 NAG MAN MAN MAN NAG 0.417476 0.941176
90 WZ5 0.416667 0.921569
91 A2G GAL NAG FUC 0.415094 0.960784
92 FUC GAL NAG A2G 0.415094 0.960784
93 GAL BGC SIA NGA 0.414634 0.943396
94 SIA GAL BGC NGA 0.414634 0.943396
95 BGC GAL SIA NGA 0.414634 0.943396
96 GAL MGC 0.409091 0.921569
97 JXD 0.408696 0.7
98 BMA Z4Y NAG 0.407767 0.865385
99 GAL NAG GAL BGC 0.407767 0.849057
100 NAG NAG BMA MAN 0.40566 0.872727
101 3PV 0.40566 0.87037
102 A2G GAL BGC FUC 0.401869 0.901961
103 FUC C4W NAG BMA MAN NAG 0.401639 0.943396
104 AH0 NAG 0.4 0.875
105 TNR 0.4 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CFP; Ligand: NAG AMU NAG AMV; 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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