Receptor
PDB id Resolution Class Description Source Keywords
5UTR 2.15 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA FAMILY 3 GLYCO HYDROLASE (NAGZ) BOUND TO (3S,4R,5R,6S)-3-BUTYRYL-4,5,6- T RIHYDROXYAZEPANE BURKHOLDERIA CENOCEPACIA GLYCOSIDE HYDROLASE FAMILY 3 NAGZ HYDROLASE-HYDROLASE INHCOMPLEX
Ref.: CONFORMATIONAL FLEXIBILITY OF THE GLYCOSIDASE NAGZ TO BIND STRUCTURALLY DIVERSE INHIBITORS TO SUPPRESS BETA-LACTAM ANTIBIOTIC RESISTANCE. PROTEIN SCI. V. 26 1161 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8MP A:401;
B:401;
 Valid;
Valid;
 none;
none;
 Kd = 7 uM
232.277 C10 H20 N2 O4 CCCC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UTQ 2.2 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA FAMILY 3 GLYCO HYDROLASE (NAGZ) BOUND TO PUGNAC BURKHOLDERIA CENOCEPACIA GLYCOSIDE HYDROLASE GH FAMILY 3 HYDROLASE-HYDROLASE INHIBCOMPLEX
Ref.: CONFORMATIONAL FLEXIBILITY OF THE GLYCOSIDASE NAGZ TO BIND STRUCTURALLY DIVERSE INHIBITORS TO SUPPRESS BETA-LACTAM ANTIBIOTIC RESISTANCE. PROTEIN SCI. V. 26 1161 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 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[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 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[....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 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 = 0.036 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 (2D)
Ligand no: 1; Ligand: 8MP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 8MP 1 1
2 2CZ 0.595745 0.877551
3 F34 0.595745 0.877551
4 1BW 0.584906 0.884615
Similar Ligands (3D)
Ligand no: 1; Ligand: 8MP; Similar ligands found: 119
No: Ligand Similarity coefficient
1 2LT 0.9186
2 G6P 0.9185
3 VPU 0.9173
4 BGN 0.9170
5 RVE 0.9114
6 MMS 0.9098
7 F5C 0.9089
8 NAG 0.9072
9 3LJ 0.9065
10 BG6 0.9056
11 TRP 0.9037
12 1QV 0.9032
13 PMP 0.9031
14 GLP 0.9008
15 FER 0.9007
16 PLP 0.9007
17 6HP 0.9006
18 DAH 0.9006
19 BDI 0.9002
20 3WJ 0.9000
21 16Z 0.8993
22 DHC 0.8992
23 YX1 0.8980
24 ZHA 0.8978
25 PXP 0.8970
26 4R1 0.8958
27 FF2 0.8955
28 QIF 0.8937
29 26C 0.8934
30 1CY 0.8931
31 STZ 0.8929
32 DL6 0.8920
33 S0G 0.8917
34 8UY 0.8912
35 NB1 0.8900
36 CC5 0.8891
37 CR1 0.8891
38 KYN 0.8877
39 PLR 0.8871
40 3IL 0.8870
41 C9M 0.8869
42 XCG 0.8868
43 2KU 0.8867
44 42R 0.8860
45 M6P 0.8859
46 ZYQ 0.8858
47 CIY 0.8858
48 LTN 0.8857
49 BY5 0.8857
50 HVE 0.8846
51 2JX 0.8841
52 LAH 0.8834
53 GZV 0.8833
54 RUG 0.8833
55 NDG 0.8833
56 3Y7 0.8829
57 ZIP 0.8828
58 M01 0.8824
59 N7I 0.8817
60 GJK 0.8815
61 D8Q 0.8814
62 3D8 0.8814
63 6GP 0.8811
64 4Z9 0.8788
65 GDL 0.8788
66 BGP 0.8787
67 L21 0.8781
68 4FE 0.8772
69 H4E 0.8771
70 ALE 0.8764
71 KF5 0.8760
72 OX2 0.8753
73 C9E 0.8744
74 Q5M 0.8743
75 7MX 0.8740
76 MXD 0.8733
77 C93 0.8722
78 B41 0.8717
79 NOK 0.8716
80 DEG 0.8716
81 NIY 0.8714
82 SJK 0.8711
83 78U 0.8708
84 CG 0.8703
85 S8D 0.8700
86 A6P 0.8699
87 3N0 0.8694
88 ZME 0.8693
89 CDY 0.8691
90 NTF 0.8688
91 JPQ 0.8685
92 NPL 0.8676
93 ITE 0.8675
94 9GP 0.8665
95 6Q3 0.8664
96 GI2 0.8660
97 H35 0.8659
98 CTE 0.8659
99 FMQ 0.8655
100 M02 0.8650
101 A7K 0.8649
102 3TC 0.8647
103 RGG 0.8644
104 92O 0.8643
105 XYP XIF 0.8633
106 GI1 0.8628
107 JXQ 0.8623
108 GXG 0.8613
109 KWB 0.8612
110 SIZ 0.8606
111 3D3 0.8604
112 M6D 0.8602
113 363 0.8593
114 GO8 0.8587
115 XIF XYP 0.8572
116 5M2 0.8564
117 M7P 0.8557
118 ZPF 0.8555
119 JFS 0.8532
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UTQ; Ligand: OAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5utq.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5UTQ; Ligand: OAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5utq.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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