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: 102
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 NDG NAG NAG NDG NAG 0.578313 0.960784
8 NAG NAG NAG 0.578313 0.960784
9 NAG NAG NAG NAG NDG 0.578313 0.960784
10 NAG NAG NDG 0.578313 0.960784
11 NAG NAG NAG NAG NAG 0.578313 0.960784
12 NAG NAG NAG NAG NAG NAG 0.578313 0.960784
13 NAG NAG NAG NAG 0.578313 0.960784
14 NAG NAG NAG NAG NDG NAG 0.578313 0.960784
15 NAG NAG NAG NAG NAG NAG NAG NAG 0.578313 0.960784
16 NDG NAG NAG NDG 0.578313 0.960784
17 NDG NAG NAG NAG 0.578313 0.960784
18 NAG NAG NAG NDG 0.578313 0.960784
19 NDG NAG NAG 0.578313 0.960784
20 CTO 0.578313 0.960784
21 NAG AH0 0.55914 0.909091
22 NAG GDL 0.53012 0.941176
23 CBS CBS 0.53012 0.941176
24 CBS 0.53012 0.941176
25 NAG NDG 0.53012 0.941176
26 NOJ NAG NAG NAG 0.510638 0.892857
27 NOJ NAG NAG 0.510638 0.875
28 6Y2 0.510417 0.769231
29 DLD 0.5 0.816667
30 NAG MU2 0.495413 0.892857
31 NAG NAG NGT 0.494845 0.803279
32 NAG MAN MMA 0.494505 0.921569
33 NAG MBG 0.494118 0.921569
34 NAG NAG NAG NAG NAG NAG NAG 0.489796 0.875
35 NGA GAL BGC 0.488889 0.882353
36 NAG ALA FGA LYS DAL DAL AMV 0.488372 0.864407
37 NAG AMU ALA DGL 0.486486 0.909091
38 2F8 0.480519 0.862745
39 MAG 0.480519 0.862745
40 AO3 0.480392 0.757576
41 MMA MAN NAG MAN NAG NAG 0.48 0.980392
42 UMG 0.47619 0.844828
43 MAN NAG 0.470588 0.882353
44 GAL NAG MAN 0.467391 0.882353
45 MAN NAG GAL 0.467391 0.882353
46 NDG BDP BDP NPO NDG 0.464286 0.769231
47 TCG 0.463158 0.87931
48 CTO TMX 0.463158 0.87931
49 NAG A2G 0.45977 0.941176
50 NAG NGA 0.45977 0.941176
51 GUM 0.457143 0.844828
52 NAG NAG 0.455556 0.854545
53 NAA NAA AMI 0.45283 0.75
54 NAG GAL NAG 0.452632 0.941176
55 NAG NGO 0.451613 0.872727
56 ASN NAG NAG BMA MAN MAN NAG NAG 0.45082 0.909091
57 NAG BMA NAG MAN MAN NAG NAG 0.45045 0.960784
58 NDG NAG 0.449438 0.960784
59 GAL NAG 0.448276 0.882353
60 NAG GAL 0.448276 0.882353
61 NGA GAL 0.448276 0.882353
62 FUC GAL MAG FUC 0.447917 0.941176
63 NAG NDG BMA 0.443299 0.872727
64 NAG NAG BMA 0.443299 0.872727
65 ALA NAG AH0 DAL 0.441441 0.892857
66 3QL 0.44086 0.872727
67 MAN MAN NAG 0.4375 0.849057
68 NAG GAL BGC 0.4375 0.882353
69 NAG NAG BMA MAN NAG 0.4375 0.890909
70 NAG NAG BMA BMA 0.435644 0.909091
71 GLC GAL NAG GAL 0.434343 0.882353
72 MA8 0.433333 0.785714
73 NAG MAN MAN 0.43299 0.882353
74 NGT NAG 0.43299 0.786885
75 GAL NAG GAL 0.43299 0.849057
76 NAG MAN BMA 0.43299 0.882353
77 NGA GLA GAL BGC 0.43 0.882353
78 GAL NAG GAL NAG GAL NAG 0.424242 0.960784
79 NAG GAL GAL NAG GAL 0.424242 0.941176
80 NAG GAL GAL NAG 0.424242 0.941176
81 NAG NAG BMA MAN MAN NAG NAG 0.423729 0.890909
82 NA1 NAA AMI 0.423423 0.746269
83 NAG MAN BMA NDG MAN NAG GAL 0.422414 0.960784
84 SN5 SN5 0.422222 0.781818
85 LEC NGA 0.421569 0.769231
86 SIA GAL NGA 0.421053 0.943396
87 MAG FUC GAL 0.421053 0.941176
88 NAG GCU NAG GCU NAG GCU 5AX 0.419048 0.980392
89 NAG BDP NAG BDP NAG BDP NAG 0.419048 0.980392
90 NAG MAN MAN MAN NAG 0.417476 0.941176
91 WZ5 0.416667 0.921569
92 A2G GAL NAG FUC 0.415094 0.960784
93 SIA GAL BGC NGA 0.414634 0.943396
94 BGC GAL SIA NGA 0.414634 0.943396
95 GAL BGC SIA NGA 0.414634 0.943396
96 GAL MGC 0.409091 0.921569
97 NAG NAG BMA MAN 0.40566 0.872727
98 3PV 0.40566 0.87037
99 A2G GAL BGC FUC 0.401869 0.901961
100 NAG MAN GAL MAN MAN NAG GAL 0.4 0.941176
101 TNR 0.4 0.833333
102 AH0 NAG 0.4 0.875
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: 40
This union binding pocket(no: 1) in the query (biounit: 4cfp.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FLJ GSH 0.002329 0.47509 1.53846
2 4DYG MES 0.002513 0.45445 1.63934
3 2HHP FLC 0.02332 0.4187 1.75953
4 1P7T PYR 0.02522 0.41047 1.75953
5 3A23 GAL 0.02171 0.41305 2.05279
6 4JWK CTN 0.02298 0.4105 2.07254
7 1D0L BLG 0.00004343 0.45165 2.17391
8 4IRP UDP 0.03657 0.40282 2.39044
9 5XQL C2E 0.02773 0.40203 2.4055
10 3B6C SDN 0.01849 0.41672 2.5641
11 5FPE 3TR 0.00519 0.42333 2.6393
12 4RJK PYR 0.03097 0.40617 2.6393
13 3FVQ ATP 0.009103 0.40196 2.6393
14 1PNF NDG NAG 0.02915 0.4027 2.86624
15 3TW1 AHN 0.01044 0.43158 3.37553
16 4R2I ANP 0.02861 0.40671 3.80952
17 3TDC 0EU 0.0158 0.43922 3.81232
18 3C3D FO1 0.04166 0.40144 3.85852
19 3B9Q MLI 0.006369 0.41791 3.97351
20 2DQA NAG NAG NAG 0.000001258 0.61537 4.03226
21 3W6C NAG NAG 0.00002726 0.4934 4.37158
22 3CQL NAG 0.01354 0.42102 4.52675
23 4HP0 NOJ NAG NAG NAG 0.001707 0.41832 4.65116
24 4WBD CIT 0.004556 0.46217 6.15836
25 5AO7 AH0 NAG 0.003237 0.41482 6.74487
26 1NF8 BOG 0.006354 0.44767 7.24638
27 4Z7X 3CX 0.0226 0.40452 7.56302
28 3CM2 X23 0.03718 0.40223 7.69231
29 3ZGJ RMN 0.03067 0.4011 7.91789
30 2PHW MAN MAN 0.01374 0.42351 7.93651
31 1Q8P MAN MMA 0.01379 0.42342 7.93651
32 2PHR MAN MAN 0.01424 0.42269 7.93651
33 2GND MAN MMA 0.01479 0.42182 7.93651
34 3JQ3 ADP 0.01689 0.41035 8.79765
35 2CJU PHX 0.01951 0.41231 9.09091
36 4YEE 4CQ 0.04205 0.40064 10
37 1LZR NAG NAG NAG NAG 0.0004432 0.47285 12.3077
38 4YEF 4CQ 0.02797 0.41486 12.3596
39 3CT5 NAG NAG NAG 0.002707 0.46046 14.4654
40 154L NAG NAG NAG 0.00002911 0.45807 26.4865
Feedback