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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 1443 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 1205 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 0.606383 0.836066
4 ALA NAG AH0 DAL 0.484536 0.892857
5 3LT 0.445652 0.821429
6 MU2 0.425532 0.821429
7 NAG AH0 0.419355 0.875
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5G3R; Ligand: NAG; Similar sites found with APoc: 26
This union binding pocket(no: 1) in the query (biounit: 5g3r.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3K37 BCZ 1.70455
2 3ZIU LSS 2.27273
3 4KS1 2H8 2.27273
4 1P7L SAM 2.55682
5 1P7L PPK 2.55682
6 1P7L ANP 2.55682
7 1P7L MET 2.55682
8 1F5N GNP 2.55682
9 3TI8 LNV 2.55682
10 4WGF HX2 2.92683
11 4WA4 G39 3.40909
12 1WOR RED 4.26136
13 5HCV 60R 4.28016
14 1OPB RET 4.47761
15 2Q7D ANP 11.2717
16 5K6N XYP 12.7841
17 3OH3 UAD 13.0682
18 5Z9S BGC 20.4545
19 2X41 BGC 21.0227
20 4I3G BGC 23.5795
21 1X39 IDE 23.5795
22 4IID NOJ 23.8636
23 5JU6 BGC 23.8636
24 5JP0 BGC 24.4318
25 5XXM LGC 24.7159
26 3NVD OAN 41.1932
Pocket No.: 2; Query (leader) PDB : 5G3R; Ligand: 89A; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 5g3r.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1V6A TRE 1.50602
2 5VFC 9BA 1.60772
3 2ZSH GA3 1.7094
4 1SUW NAP 2.40964
5 2NVA PL2 2.55682
6 2I6A 5I5 2.6087
7 4KWI 1TJ 2.6616
8 4KWI NAP 2.6616
9 1QIN GIP 2.73224
10 1UR4 B2G 3.125
11 1TW4 CHD 4.8
12 4IJP 1EH 4.82955
13 1HYH NAD 4.85437
14 4IY7 KOU 5.39773
15 1NFS DED 6.01093
16 5MDH NAD 8.80682
17 3RUG DB6 10.101
18 3NVD OAN 41.1932
Pocket No.: 3; Query (leader) PDB : 5G3R; Ligand: NAG; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 5g3r.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4MG7 27H 2.35294
2 3NYQ AMP 5.96591
Pocket No.: 4; Query (leader) PDB : 5G3R; Ligand: 89A; Similar sites found with APoc: 13
This union binding pocket(no: 4) in the query (biounit: 5g3r.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1EU8 TRE 1.42045
2 4K49 HFQ 1.47059
3 2OBF SAH 1.7301
4 2OBF F83 1.7301
5 5GPG RAP 2.5641
6 2X3F APC 3.15789
7 4I4Z 2NE 3.27273
8 3OV6 MK0 3.97727
9 1HG4 LPP 4.30108
10 3W8X FAD 5.68182
11 6CBO DOW 9.09091
12 2IBZ SMA 18.1818
13 1TCO FK5 18.6916
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