Receptor
PDB id Resolution Class Description Source Keywords
5AO7 2.09 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF SLTB3 FROM PSEUDOMONAS AERUGINOSA IN CO NAG-ANHNAM-PENTAPEPTIDE PSEUDOMONAS AERUGINOSA TRANSFERASE LYTIC TRANSGLYCOSILASE CELL WALL RECYCLING
Ref.: TURNOVER OF BACTERIAL CELL WALL BY SLTB3, A MULTIDO LYTIC TRANSGLYCOSYLASE OF PSEUDOMONAS AERUGINOSA. ACS CHEM.BIOL. V. 11 1525 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:1424;
Valid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
AH0 NAG A:1422;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
434.442 n/a O=C(N...
CA A:1421;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
TRS A:1425;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
PEG A:1426;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AO7 2.09 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF SLTB3 FROM PSEUDOMONAS AERUGINOSA IN CO NAG-ANHNAM-PENTAPEPTIDE PSEUDOMONAS AERUGINOSA TRANSFERASE LYTIC TRANSGLYCOSILASE CELL WALL RECYCLING
Ref.: TURNOVER OF BACTERIAL CELL WALL BY SLTB3, A MULTIDO LYTIC TRANSGLYCOSYLASE OF PSEUDOMONAS AERUGINOSA. ACS CHEM.BIOL. V. 11 1525 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 5AO7 - AH0 NAG n/a n/a
2 5AO8 - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5AO7 - AH0 NAG n/a n/a
2 5AO8 - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 5AO7 - AH0 NAG n/a n/a
2 5AO8 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA 1 1
2 NAG 1 1
3 A2G 1 1
4 BM3 1 1
5 HSQ 1 1
6 NDG 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 STZ 0.612245 0.65
11 4QY 0.591837 0.735849
12 BMX 0.591837 0.735849
13 16G 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NDG NAG 0.54386 0.833333
18 CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 CBS CBS 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 MAG 0.530612 0.909091
24 2F8 0.530612 0.909091
25 NDG GAL 0.517857 0.888889
26 NLC 0.517857 0.888889
27 GAL NDG 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 4UZ 0.508475 0.808511
32 NAG NAG NAG NAG NDG 0.508197 0.816327
33 NDG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NDG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 CTO 0.508197 0.816327
37 NDG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NDG 0.508197 0.816327
39 NDG NAG NAG 0.508197 0.816327
40 NAG NAG NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 GAL NGA 0.491228 0.888889
46 A2G GAL 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 AMU 0.490909 0.930233
49 NG1 0.490566 0.754717
50 GN1 0.490566 0.754717
51 NAG GAL 0.474576 0.888889
52 GAL NAG 0.474576 0.888889
53 NAG FUC 0.474576 0.866667
54 NAG GAL NAG 0.455882 0.833333
55 3YW 0.448276 0.930233
56 GLA GAL NAG 0.446154 0.888889
57 MAN BMA NAG 0.446154 0.888889
58 NGA GAL 0.428571 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 DR2 0.426471 0.869565
62 NAG GAL FUC 0.426471 0.869565
63 NDG GAL FUC 0.426471 0.869565
64 FUC GAL NDG 0.426471 0.869565
65 FUL GAL NAG 0.426471 0.869565
66 G6S NAG 0.426471 0.645161
67 TNR 0.42623 0.833333
68 GYU 0.42623 0.740741
69 GAL NGA A2G 0.424242 0.833333
70 NAG BDP 0.421875 0.851064
71 NAG MBG 0.419355 0.851064
72 NGA GAL BGC 0.41791 0.888889
73 NAG NDG 0.415385 0.784314
74 NAG NAG 0.415385 0.784314
75 AZC 0.415094 0.795918
76 SN5 SN5 0.412698 0.705882
77 A2G MBG 0.412698 0.851064
78 MBG A2G 0.412698 0.851064
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 NAG MAN BMA 0.411765 0.888889
82 6ZC 0.409091 0.655738
83 LEC 0.409091 0.655738
84 TCG 0.408451 0.689655
85 GAL BGC NAG GAL 0.408451 0.888889
86 NAG MAN 0.40625 0.851064
87 WOO 0.404762 0.7
88 MAN 0.404762 0.7
89 GAL 0.404762 0.7
90 BGC 0.404762 0.7
91 BMA 0.404762 0.7
92 GLA 0.404762 0.7
93 ALL 0.404762 0.7
94 GLC 0.404762 0.7
95 GXL 0.404762 0.7
96 GIV 0.404762 0.7
97 NAG AMU 0.402778 0.8
98 NAG MUB 0.402778 0.8
99 NAG A2G GAL 0.402778 0.833333
100 A2G GAL FUC 0.4 0.869565
101 FUC GLA A2G 0.4 0.869565
102 DR3 0.4 0.869565
103 A2G GLA FUC 0.4 0.869565
104 NGA GAL FUC 0.4 0.869565
105 FUC GAL A2G 0.4 0.869565
Ligand no: 2; Ligand: AH0 NAG; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 AH0 NAG 1 1
2 NAG AH0 0.691358 0.963636
3 3QL 0.657895 0.962963
4 ALA NAG AH0 DAL 0.602151 0.946429
5 Z4S NAG NAG 0.595238 0.981481
6 NAG GAL 0.532468 0.833333
7 GAL NAG 0.532468 0.833333
8 NGA GAL 0.531646 0.785714
9 NAG A2G 0.525641 0.888889
10 NAG NGA 0.525641 0.888889
11 NAG NAG 0.518519 0.810345
12 NAG NDG 0.518519 0.810345
13 CBS CBS 0.506329 0.888889
14 NDG NAG 0.506329 0.888889
15 NAG GDL 0.506329 0.888889
16 CBS 0.506329 0.888889
17 NOJ NAG NAG NAG 0.488889 0.803279
18 NOJ NAG NAG 0.488889 0.786885
19 GAL NGA A2G 0.488095 0.888889
20 NAG MBG 0.4875 0.836364
21 NDG NAG NAG 0.481928 0.907407
22 NDG NAG NAG NDG 0.481928 0.907407
23 NAG NAG NDG NAG 0.481928 0.907407
24 NAG NAG NDG 0.481928 0.907407
25 NAG NAG NAG NAG NDG 0.481928 0.907407
26 NDG NAG NAG NAG 0.481928 0.907407
27 NAG NAG NAG NAG NAG NAG 0.481928 0.907407
28 NAG NAG NAG NAG NAG 0.481928 0.907407
29 CTO 0.481928 0.907407
30 NAG NAG NAG NDG 0.481928 0.907407
31 NAG NAG NAG NAG NAG NAG NAG NAG 0.481928 0.907407
32 A2G MBG 0.481481 0.836364
33 MBG A2G 0.481481 0.836364
34 NAG NAG NAG 0.477273 0.844828
35 MAN MAN NAG 0.477273 0.803571
36 NAG NAG NAG NAG 0.477273 0.844828
37 NAG MAN BMA 0.476744 0.833333
38 NAG AMU 0.466667 0.890909
39 NAG MUB 0.466667 0.890909
40 FUC GLA A2G 0.465909 0.851852
41 A2G GAL FUC 0.465909 0.851852
42 FUC GAL A2G 0.465909 0.851852
43 NGA GAL FUC 0.465909 0.851852
44 A2G GLA FUC 0.465909 0.851852
45 NGA GAL BGC 0.465116 0.833333
46 NAG GAL BGC 0.460674 0.833333
47 NAG GAL NAG 0.460674 0.888889
48 NAG MAN MAN 0.455556 0.833333
49 2F8 0.452055 0.781818
50 MAG 0.452055 0.781818
51 NAG NM9 0.444444 0.875
52 MLD 0.444444 0.868852
53 FUC BGC GAL NAG 0.443299 0.851852
54 NAG MAN 0.440476 0.87037
55 GYU 0.439024 0.770492
56 NAG MAN MMA 0.438202 0.836364
57 NAG MAN MAN MAN NAG 0.4375 0.888889
58 NGA GLA GAL BGC 0.43617 0.833333
59 DLD 0.430108 0.75
60 FHY 0.428571 0.877193
61 NG1 0.428571 0.698413
62 GN1 0.428571 0.698413
63 LEC NGA 0.427083 0.710145
64 6Y2 0.427083 0.710145
65 BMA Z4Y NAG 0.427083 0.818182
66 BGC FUC GAL FUC A2G 0.424242 0.87037
67 GLC FUC GAL FUC A2G 0.424242 0.87037
68 NGT NAG 0.423913 0.836066
69 3YW 0.419753 0.763636
70 BGA 0.415842 0.786885
71 GAL NAG MAN 0.411111 0.833333
72 NAG BDP NAG BDP NAG BDP NAG 0.41 0.890909
73 3PV 0.41 0.857143
74 GAL NAG GAL 0.408602 0.803571
75 A2G GAL BGC FUC 0.405941 0.851852
76 A2G GAL NAG FUC 0.405941 0.907407
77 FUC GAL NAG A2G 0.405941 0.907407
78 TNR 0.404762 0.789474
79 NAG A2G GAL 0.404255 0.888889
80 NAG NDG BMA 0.404255 0.827586
81 NAG NAG BMA 0.404255 0.827586
82 MMA MAN NAG MAN NAG NAG 0.4 0.890909
83 NAG AMU NAG AMV 0.4 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AO7; Ligand: NAG; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5ao7.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 1D0L BLG 38.8199
Pocket No.: 2; Query (leader) PDB : 5AO7; Ligand: AH0 NAG; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 5ao7.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1D0L BLG 38.8199
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