Receptor
PDB id Resolution Class Description Source Keywords
5O0S 1.16 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF TXGH116 (BETA-GLUCOSIDASE FROM THERMOANAEROBACTERIUM XYLOLYTICUM) IN COMPLEX WITH UNREACTEC YCLOPHELLITOL CYCLOSULFATE PROBE ME711 THERMOANAEROBACTERIUM XYLANOLYTICUM LXORGANISM_TAXID: 858215 HYDROLASE
Ref.: 1,6-CYCLOPHELLITOL CYCLOSULFATES: A NEW CLASS OF IRREVERSIBLE GLYCOSIDASE INHIBITOR. ACS CENT SCI V. 3 784 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:905;
A:906;
A:909;
A:903;
A:902;
A:908;
A:904;
A:907;
A:901;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CA A:910;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
9FQ A:911;
Valid;
none;
submit data
256.23 C7 H12 O8 S C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BX3 1.96 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLANOLYTICUM GH1 GLUCOSIDASE WITH DEOXYNOJIRIMYCIN THERMOANAEROBACTERIUM XYLANOLYTICUM LXORGANISM_TAXID: 858215 THERMOANAEROBACTERIUM XYLOLYTICUM GH116 BETA-GLUCOSIDASE DEOXYNOJIRIMYCIN HYDROLASE
Ref.: BACTERIAL BETA-GLUCOSIDASE REVEALS THE STRUCTURAL A FUNCTIONAL BASIS OF GENETIC DEFECTS IN HUMAN GLUCOCEREBROSIDASE 2 (GBA2) ACS CHEM.BIOL. V. 11 1891 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 5BX3 Ki = 0.13 uM NOJ C6 H13 N O4 C1[C@@H]([....
2 5O0S - 9FQ C7 H12 O8 S C([C@@H]1[....
3 5BX4 Ki = 0.34 uM GIM C8 H13 N2 O4 c1c[n+]2c(....
4 5OST Kd = 27.3 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
5 5BX5 Ki = 4 mM BGC C6 H12 O6 C([C@@H]1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5BX3 Ki = 0.13 uM NOJ C6 H13 N O4 C1[C@@H]([....
2 5O0S - 9FQ C7 H12 O8 S C([C@@H]1[....
3 5BX4 Ki = 0.34 uM GIM C8 H13 N2 O4 c1c[n+]2c(....
4 5OST Kd = 27.3 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
5 5BX5 Ki = 4 mM BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5BX3 Ki = 0.13 uM NOJ C6 H13 N O4 C1[C@@H]([....
2 5O0S - 9FQ C7 H12 O8 S C([C@@H]1[....
3 5BX4 Ki = 0.34 uM GIM C8 H13 N2 O4 c1c[n+]2c(....
4 5OST Kd = 27.3 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
5 5BX5 Ki = 4 mM BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9FQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 94E 1 1
2 9FQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 9FQ; Similar ligands found: 92
No: Ligand Similarity coefficient
1 CIP 0.9643
2 NBG 0.9166
3 MVL 0.9155
4 IBM 0.9108
5 3RI 0.9091
6 15A 0.9047
7 CBF 0.9025
8 NLA 0.9005
9 IPT 0.9002
10 AEZ 0.8980
11 GOX 0.8973
12 15L 0.8933
13 NGT 0.8931
14 NGO 0.8921
15 M3S 0.8921
16 KIF 0.8911
17 GIM 0.8904
18 57O 0.8892
19 SBK 0.8877
20 M3Q 0.8876
21 FA6 0.8872
22 GLC 0.8868
23 MIG 0.8861
24 G1P 0.8857
25 GP1 0.8843
26 S3B 0.8842
27 OA3 0.8837
28 ADA 0.8818
29 K2P 0.8811
30 QM1 0.8799
31 CLU 0.8796
32 MBG 0.8796
33 BGC 0.8790
34 790 0.8790
35 2SX 0.8788
36 9KH 0.8784
37 IAC 0.8782
38 GAL 0.8776
39 GTL 0.8773
40 PRZ 0.8772
41 2CL 0.8771
42 8VR 0.8769
43 KG1 0.8768
44 AIN 0.8766
45 F52 0.8766
46 FA3 0.8764
47 MAN 0.8761
48 8S0 0.8749
49 KDO 0.8748
50 GTR 0.8732
51 2H5 0.8728
52 EMZ 0.8725
53 NTZ 0.8722
54 HA7 0.8721
55 5WU 0.8715
56 F34 0.8715
57 2L3 0.8713
58 LIP 0.8711
59 MFU 0.8708
60 NAG 0.8682
61 JKZ 0.8675
62 CDG 0.8670
63 JTH 0.8666
64 YKG 0.8664
65 RPQ 0.8649
66 CTS 0.8645
67 HHT 0.8644
68 SR4 0.8644
69 7D2 0.8644
70 2FG 0.8641
71 1GN 0.8634
72 QNA 0.8625
73 YIO 0.8625
74 3MG 0.8618
75 GDL 0.8617
76 GCU 0.8605
77 SRO 0.8603
78 G3F 0.8600
79 3R9 0.8599
80 2K8 0.8593
81 LTM 0.8591
82 GN1 0.8590
83 FLC 0.8576
84 GV9 0.8569
85 SYA 0.8563
86 KED 0.8554
87 T6Z 0.8552
88 1SS 0.8552
89 CDI 0.8536
90 FHN 0.8528
91 GTC 0.8527
92 P9T 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BX3; Ligand: NOJ; 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: 5bx3.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback