Receptor
PDB id Resolution Class Description Source Keywords
5AO8 2.09 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF SLTB3 FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH NAG-NAM-PENTAPEPTIDE PSEUDOMONAS AERUGINOSA TRANSFERASE 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
CA A:997;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
NAG A:998;
Valid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NM9 A:999;
Valid;
none;
submit data
509.509 n/a O=C(N...
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 COMPLEX WITH 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 218 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 176 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 143 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: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG 1 1
2 HSQ 1 1
3 NGA 1 1
4 A2G 1 1
5 NDG 1 1
6 BM3 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 GAL NGA A2G 0.614035 0.816327
11 STZ 0.612245 0.65
12 16G 0.591837 0.735849
13 BMX 0.591837 0.735849
14 4QY 0.591837 0.735849
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NAG GDL 0.54386 0.833333
18 CBS 0.54386 0.833333
19 CBS CBS 0.54386 0.833333
20 NAG NDG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 2F8 0.530612 0.909091
24 MAG 0.530612 0.909091
25 NLC 0.517857 0.888889
26 GAL NDG 0.517857 0.888889
27 NDG GAL 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 MAN NAG 0.508772 0.888889
32 4UZ 0.508475 0.808511
33 NDG NAG NAG 0.508197 0.816327
34 CTO 0.508197 0.816327
35 NAG NAG NDG 0.508197 0.816327
36 NAG NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
38 NDG NAG NAG NDG 0.508197 0.816327
39 NAG NAG NAG NAG 0.508197 0.816327
40 NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NDG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 NDG NAG NAG NDG NAG 0.508197 0.816327
44 NDG NAG NAG NAG 0.508197 0.816327
45 NAG NAG NAG NAG NDG 0.508197 0.816327
46 NAG NAG NAG NAG NAG 0.508197 0.816327
47 NBG 0.5 0.951219
48 MQG 0.5 0.698113
49 A2G GAL 0.491228 0.888889
50 GAL A2G 0.491228 0.888889
51 GAL NGA 0.491228 0.888889
52 AMU 0.490909 0.930233
53 GN1 0.490566 0.754717
54 NG1 0.490566 0.754717
55 NDG NAG 0.47541 0.816327
56 NAG GAL 0.474576 0.888889
57 NGA GAL 0.474576 0.888889
58 NAG FUC 0.474576 0.866667
59 GAL NAG 0.474576 0.888889
60 NAG GAL NAG 0.455882 0.833333
61 FUC NAG 0.45 0.888889
62 3YW 0.448276 0.930233
63 GLA GAL NAG 0.446154 0.888889
64 MAN BMA NAG 0.446154 0.888889
65 NAG GAL GAL 0.446154 0.888889
66 FUL GAL NAG 0.426471 0.869565
67 G6S NAG 0.426471 0.677966
68 DR2 0.426471 0.869565
69 FUC GAL NDG 0.426471 0.869565
70 FUC GAL NAG 0.426471 0.869565
71 NDG GAL FUC 0.426471 0.869565
72 GYU 0.42623 0.740741
73 TNR 0.42623 0.833333
74 NAG BDP 0.421875 0.851064
75 NAG MBG 0.419355 0.851064
76 NGA GAL BGC 0.41791 0.888889
77 NAG NAG 0.415385 0.784314
78 AZC 0.415094 0.795918
79 SN5 SN5 0.412698 0.705882
80 MBG A2G 0.412698 0.851064
81 A2G MBG 0.412698 0.851064
82 HS2 0.411765 0.8125
83 5AX 0.411765 0.866667
84 6ZC 0.409091 0.655738
85 LEC 0.409091 0.655738
86 GAL BGC NAG GAL 0.408451 0.888889
87 TCG 0.408451 0.689655
88 CTO TMX 0.408451 0.689655
89 NAG NAG NAG NAG NAG NAG NAG 0.407895 0.740741
90 BMA 0.404762 0.7
91 WOO 0.404762 0.7
92 ALL 0.404762 0.7
93 GLA 0.404762 0.7
94 MAN 0.404762 0.7
95 GAL 0.404762 0.7
96 GLC 0.404762 0.7
97 GXL 0.404762 0.7
98 GIV 0.404762 0.7
99 BGC 0.404762 0.7
100 NAG AMU 0.402778 0.8
101 NAG MUB 0.402778 0.8
102 A2G GAL FUC 0.4 0.869565
103 DR3 0.4 0.869565
104 NAG GAL FUC 0.4 0.869565
105 FUC GL0 A2G 0.4 0.869565
106 A2G GLA FUC 0.4 0.869565
107 FUC GAL A2G 0.4 0.869565
108 NGA GAL FUC 0.4 0.869565
109 FUC GLA A2G 0.4 0.869565
Ligand no: 2; Ligand: NAG NM9; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NM9 1 1
2 NAG AMU NAG AMV 0.725 0.961538
3 NAG AMU 0.625 0.942308
4 NAG MUB 0.625 0.942308
5 MBG A2G 0.573333 0.921569
6 A2G MBG 0.573333 0.921569
7 NAG MBG 0.56 0.921569
8 2F8 0.552239 0.862745
9 MAG 0.552239 0.862745
10 NAG MU2 0.53 0.892857
11 NAG NGA 0.519481 0.941176
12 NAG NDG 0.519481 0.941176
13 NAG A2G 0.519481 0.941176
14 CBS 0.519481 0.941176
15 NAG GDL 0.519481 0.941176
16 CBS CBS 0.519481 0.941176
17 NAG MAN MMA 0.518072 0.921569
18 MAN NAG 0.513158 0.882353
19 NGA GAL 0.506494 0.882353
20 NAG GAL 0.506494 0.882353
21 GAL NAG 0.506494 0.882353
22 NAG AH0 0.5 0.875
23 NAG NAG NDG 0.493827 0.960784
24 NAG NAG NAG 0.493827 0.960784
25 NAG NAG NAG NAG NAG NAG NAG NAG 0.493827 0.960784
26 NAG NAG NAG NAG 0.493827 0.960784
27 NAG NAG NAG NDG 0.493827 0.960784
28 NAG NAG NAG NAG NDG 0.493827 0.960784
29 NDG NAG NAG NDG NAG 0.493827 0.960784
30 NDG NAG NAG 0.493827 0.960784
31 CTO 0.493827 0.960784
32 NDG NAG NAG NAG 0.493827 0.960784
33 NAG NAG NAG NAG NAG 0.493827 0.960784
34 NDG NAG NAG NDG 0.493827 0.960784
35 NAG NAG NAG NAG NDG NAG 0.493827 0.960784
36 NAG NAG NAG NAG NAG NAG 0.493827 0.960784
37 NDG NAG 0.4875 0.960784
38 MMA MAN NAG MAN NAG NAG 0.483871 0.980392
39 NGA GAL BGC 0.47619 0.882353
40 NAG AMU ALA DGL 0.47619 0.875
41 3QL 0.47619 0.872727
42 NAG NAG 0.47561 0.854545
43 NAG NGO 0.470588 0.839286
44 MAG FUC GAL 0.470588 0.941176
45 MA8 0.469136 0.818182
46 NAG ALA FGA LYS DAL DAL AMV 0.467742 0.833333
47 FUC GAL MAG FUC 0.465909 0.941176
48 3PV 0.463158 0.87037
49 GAL MGC 0.461538 0.921569
50 NAG GAL NAG 0.454545 0.941176
51 MAN MAN NAG 0.454545 0.849057
52 NAG GAL BGC 0.454545 0.882353
53 6Y2 0.451613 0.742424
54 LEC NGA 0.451613 0.742424
55 TNR 0.45 0.867925
56 NGT NAG 0.449438 0.786885
57 AH0 NAG 0.444444 0.875
58 WZ5 0.444444 0.921569
59 FUC GL0 A2G 0.443182 0.901961
60 A2G GLA FUC 0.443182 0.901961
61 FUC GAL A2G 0.443182 0.901961
62 FUC GLA A2G 0.443182 0.901961
63 A2G GAL FUC 0.443182 0.901961
64 NGA GAL FUC 0.443182 0.901961
65 GN1 0.44 0.733333
66 NG1 0.44 0.733333
67 DLD 0.43956 0.786885
68 NOJ NAG NAG NAG 0.434783 0.859649
69 NOJ NAG NAG 0.434783 0.842105
70 FUC GAL NAG A2G FUC 0.434343 0.960784
71 NAG GAL FUC FUC A2G 0.434343 0.960784
72 NAG MAN BMA 0.433333 0.882353
73 NAG MAN MAN 0.433333 0.882353
74 GLC FUC GAL FUC A2G 0.43299 0.921569
75 BGC FUC GAL FUC A2G 0.43299 0.921569
76 3YW 0.43038 0.807692
77 NGA GLA GAL BGC 0.430108 0.882353
78 ALA NAG AH0 DAL 0.428571 0.859649
79 FUC BGC GAL NAG 0.42268 0.901961
80 NAG NAG NGT 0.421053 0.803279
81 NAG GCU NAG GCU NAG GCU 5AX 0.418367 0.942308
82 NAG BDP NAG BDP NAG BDP NAG 0.418367 0.942308
83 NAG NAG NAG NAG NAG NAG NAG 0.416667 0.875
84 NAG MAN MAN MAN NAG 0.416667 0.941176
85 A2G GAL NAG FUC 0.414141 0.960784
86 A2G GAL BGC FUC 0.414141 0.901961
87 SN5 SN5 0.404762 0.781818
88 6ZC 0.402299 0.69697
89 LEC 0.402299 0.69697
90 SGA MAG FUC 0.402062 0.723077
91 GUM 0.401961 0.844828
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AO7; Ligand: NAG; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 5ao7.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DYG MES 0.007308 0.4156 2.04918
2 3WH1 NAG NAG NAG NAG 0.001208 0.43469 2.42718
3 2XQO CTR 0.0001175 0.52355 3.29218
4 5MPQ BLG 0.000727 0.46554 4.04762
5 3W6C NAG NAG 0.0000377 0.50612 6.01093
6 1LPD ADE 0.01557 0.40602 8.26772
7 4HJY NAG NAG NAG 0.002945 0.41826 8.73786
8 4TR9 38D 0.02068 0.41338 10.5691
9 4HP0 NOJ NAG NAG NAG 0.0007148 0.44774 19.3798
10 1D0L BLG 0.000000000005734 0.65457 38.8199
Pocket No.: 2; Query (leader) PDB : 5AO7; Ligand: AH0 NAG; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 5ao7.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DYG MES 0.009141 0.40836 2.04918
2 3WH1 NAG NAG NAG NAG 0.001475 0.42744 2.42718
3 1PCA VAL 0.008456 0.42877 2.48139
4 2XQO CTR 0.0001293 0.52355 3.29218
5 5MPQ BLG 0.00007834 0.51371 4.04762
6 154L NAG NAG NAG 0.002183 0.40304 4.32432
7 3W6C NAG NAG 0.00005161 0.49546 6.01093
8 4CFP NAG AMU NAG AMV 0.003237 0.41482 6.74487
9 1LPD ADE 0.01679 0.40602 8.26772
10 4HJY NAG NAG NAG 0.0008989 0.43638 8.73786
11 4OLT GCS GCS GCS GCS GCS GCS 0.006183 0.40992 9.67742
12 4TR9 38D 0.0221 0.41338 10.5691
13 4HP0 NOJ NAG NAG NAG 0.0002904 0.46034 19.3798
14 1D0L BLG 0.000000000002338 0.67799 38.8199
Feedback