Receptor
PDB id Resolution Class Description Source Keywords
5G3R 2.18 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NAGZ FROM PSEUDOMONAS AERUGINOSA IN COM N-ACETYLGLUCOSAMINE AND L-ALA-1,6-ANHYDROMURNAC PSEUDOMONAS AERUGINOSA HYDROLASE CELL-WALL RECYCLING ANTIBIOTIC RESISTANCE GLYCOHYDROLASE N-ACETYLGLUCOSAMINIDASE BETA-HEXOSAMINIDASE PEPTIDOGLYCAN
Ref.: CATALYTIC CYCLE OF THE N-ACETYLGLUCOSAMINIDASE NAGZ PSEUDOMONAS AERUGINOSA. J. AM. CHEM. SOC. V. 139 6795 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
89A B:1336;
A:1334;
Valid;
Valid;
none;
none;
submit data
345.348 C14 H23 N3 O7 C[C@H...
NAG B:1335;
A:1333;
Valid;
Valid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
PEG B:1333;
B:1334;
Invalid;
Invalid;
none;
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
5G3R 2.18 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NAGZ FROM PSEUDOMONAS AERUGINOSA IN COM N-ACETYLGLUCOSAMINE AND L-ALA-1,6-ANHYDROMURNAC PSEUDOMONAS AERUGINOSA HYDROLASE CELL-WALL RECYCLING ANTIBIOTIC RESISTANCE GLYCOHYDROLASE N-ACETYLGLUCOSAMINIDASE BETA-HEXOSAMINIDASE PEPTIDOGLYCAN
Ref.: CATALYTIC CYCLE OF THE N-ACETYLGLUCOSAMINIDASE NAGZ PSEUDOMONAS AERUGINOSA. J. AM. CHEM. SOC. V. 139 6795 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5G3R - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5G3R - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5UTQ Ki = 0.05 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 5UTP Ki = 3 uM 8M7 C19 H27 N3 O7 CCC(CC)C(=....
3 4MSS Ki = 3.6 uM 2CZ C8 H16 N2 O4 CC(=O)N[C@....
4 5UTR Kd = 7 uM 8MP C10 H20 N2 O4 CCCC(=O)N[....
5 3GSM - VPU C18 H25 N3 O7 CCCCC(=O)N....
6 2OXN Ki = 0.048 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
7 3GS6 - NP6 C17 H23 N3 O7 CCCC(=O)N[....
8 1Y65 - NAG C8 H15 N O6 CC(=O)N[C@....
9 4GVF - NAG C8 H15 N O6 CC(=O)N[C@....
10 4GVI - NAG AH0 n/a n/a
11 4HZM Ki = 23.2 uM 1BW C10 H20 N2 O4 CCCC(=O)N[....
12 5G3R - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 89A; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 89A 1 1
2 AH0 0.671642 0.882353
3 AH0 ALA FGA LYS 0.575758 0.833333
4 3LT 0.445652 0.821429
5 MU2 0.425532 0.821429
6 NAG AH0 0.419355 0.875
7 ALA NAG AH0 DAL 0.4 0.892857
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5G3R; Ligand: NAG; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 5g3r.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZIU LSS 0.01224 0.42316 2.27273
2 5K6N XYP 0.00198 0.44213 12.7841
3 3OH3 UAD 0.02367 0.41106 13.0682
4 2X41 BGC 0.001262 0.44862 21.0227
5 1X38 IDD 0.00007005 0.52785 23.5795
6 4I3G BGC 0.0002909 0.46855 23.5795
7 5JU6 BGC 0.0005713 0.45449 23.8636
8 5JP0 BGC 0.0000102 0.54996 24.4318
9 3NVD OAN 0.0000000001992 0.81577 41.1932
Pocket No.: 2; Query (leader) PDB : 5G3R; Ligand: 89A; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 5g3r.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5VFC 9BA 0.02684 0.40437 1.60772
2 1UR4 B2G 0.0009489 0.48347 3.125
3 4IJP 1EH 0.00778 0.41792 4.82955
4 3NVD OAN 0.00005651 0.55484 41.1932
Pocket No.: 3; Query (leader) PDB : 5G3R; Ligand: NAG; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 5g3r.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MW4 5JU 0.04303 0.41212 7.78443
Pocket No.: 4; Query (leader) PDB : 5G3R; Ligand: 89A; Similar sites found: 3
This union binding pocket(no: 4) in the query (biounit: 5g3r.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OV6 MK0 0.02397 0.40867 3.97727
2 3W8X FAD 0.04646 0.40867 5.68182
3 1TCO FK5 0.02787 0.40338 18.6916
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