Receptor
PDB id Resolution Class Description Source Keywords
2W4X 2.42 Å EC: 3.2.1.52 BTGH84 IN COMPLEX WITH STZ BACTEROIDES THETAIOTAOMICRON GLYCOSIDE HYDROLASE COMPLEX HYDROLASE INHIBITOR GLYCOSID
Ref.: STRUCTURAL INSIGHT INTO THE MECHANISM OF STREPTOZOT INHIBITION OF O-GLCNACASE. CARBOHYDR.RES. V. 344 627 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1592;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
GOL A:1590;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
STZ A:1591;
Valid;
none;
Kd = 14 uM
265.221 C8 H15 N3 O7 CN(C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ABH 1.95 Å EC: 3.2.1.52 STRUCTURE OF GH84 WITH LIGAND BACTEROIDES THETAIOTAOMICRON HYDROLASE TIM-BARREL INHIBITOR
Ref.: A CONVENIENT APPROACH TO STEREOISOMERIC IMINOCYCLIT GENERATION OF POTENT BRAIN-PERMEABLE OGA INHIBITORS ANGEW.CHEM.INT.ED.ENGL. V. 54 15429 2015
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2XJ7 Kd = 246 nM GC2 C10 H18 N2 O4 CC(=O)N[C@....
2 2WZH - NGO C8 H14 N O5 CC1=[NH+][....
3 4AIU - GC3 C8 H13 N O6 C([C@@H]1[....
4 2VVS Ki = 46 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
5 2W66 Ki = 89 uM HQ6 C9 H18 N2 O5 CC(=O)N[C@....
6 2X0H - 14T C14 H15 F4 N O6 c1cc(c(cc1....
7 5ABG Ki = 9 nM V0N C17 H25 F N2 O4 CNC(=O)C[C....
8 4AIS - GOA C2 H4 O3 C(C(=O)O)O
9 2XM1 Kd = 8.5 uM LTM C8 H14 N2 O5 CC(=O)N[C@....
10 2W4X Kd = 14 uM STZ C8 H15 N3 O7 CN(C(=O)N[....
11 4UR9 Kd = 3.1 mM BK9 C10 H10 N2 O CCOc1c2ccc....
12 2WCA - NP6 C17 H23 N3 O7 CCCC(=O)N[....
13 2VVN - NHT C9 H16 N2 O4 S CCNC1=N[C@....
14 5ABE Ki = 890 uM XQO C13 H26 N2 O4 CCCCCN1[C@....
15 2J4G Ki = 0.25 uM NB1 C10 H17 N O4 S CCCC1=N[C@....
16 5MI7 - OAN C15 H19 N3 O7 CC(=O)N[C@....
17 5MI5 - OAN C15 H19 N3 O7 CC(=O)N[C@....
18 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
19 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
20 2W67 Ki = 11 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
21 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
22 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
23 5MI6 - NHT C9 H16 N2 O4 S CCNC1=N[C@....
24 2J47 Ki = 3.9 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2XJ7 Kd = 246 nM GC2 C10 H18 N2 O4 CC(=O)N[C@....
2 2WZH - NGO C8 H14 N O5 CC1=[NH+][....
3 4AIU - GC3 C8 H13 N O6 C([C@@H]1[....
4 2VVS Ki = 46 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
5 2W66 Ki = 89 uM HQ6 C9 H18 N2 O5 CC(=O)N[C@....
6 2X0H - 14T C14 H15 F4 N O6 c1cc(c(cc1....
7 5ABG Ki = 9 nM V0N C17 H25 F N2 O4 CNC(=O)C[C....
8 4AIS - GOA C2 H4 O3 C(C(=O)O)O
9 2XM1 Kd = 8.5 uM LTM C8 H14 N2 O5 CC(=O)N[C@....
10 2W4X Kd = 14 uM STZ C8 H15 N3 O7 CN(C(=O)N[....
11 4UR9 Kd = 3.1 mM BK9 C10 H10 N2 O CCOc1c2ccc....
12 2WCA - NP6 C17 H23 N3 O7 CCCC(=O)N[....
13 2VVN - NHT C9 H16 N2 O4 S CCNC1=N[C@....
14 5ABE Ki = 890 uM XQO C13 H26 N2 O4 CCCCCN1[C@....
15 2J4G Ki = 0.25 uM NB1 C10 H17 N O4 S CCCC1=N[C@....
16 5MI7 - OAN C15 H19 N3 O7 CC(=O)N[C@....
17 5MI5 - OAN C15 H19 N3 O7 CC(=O)N[C@....
18 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
19 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
20 2W67 Ki = 11 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
21 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
22 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
23 5MI6 - NHT C9 H16 N2 O4 S CCNC1=N[C@....
24 2J47 Ki = 3.9 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2XJ7 Kd = 246 nM GC2 C10 H18 N2 O4 CC(=O)N[C@....
2 2WZH - NGO C8 H14 N O5 CC1=[NH+][....
3 4AIU - GC3 C8 H13 N O6 C([C@@H]1[....
4 2VVS Ki = 46 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
5 2W66 Ki = 89 uM HQ6 C9 H18 N2 O5 CC(=O)N[C@....
6 2X0H - 14T C14 H15 F4 N O6 c1cc(c(cc1....
7 5ABG Ki = 9 nM V0N C17 H25 F N2 O4 CNC(=O)C[C....
8 4AIS - GOA C2 H4 O3 C(C(=O)O)O
9 2XM1 Kd = 8.5 uM LTM C8 H14 N2 O5 CC(=O)N[C@....
10 2W4X Kd = 14 uM STZ C8 H15 N3 O7 CN(C(=O)N[....
11 4UR9 Kd = 3.1 mM BK9 C10 H10 N2 O CCOc1c2ccc....
12 2WCA - NP6 C17 H23 N3 O7 CCCC(=O)N[....
13 2VVN - NHT C9 H16 N2 O4 S CCNC1=N[C@....
14 5ABE Ki = 890 uM XQO C13 H26 N2 O4 CCCCCN1[C@....
15 2J4G Ki = 0.25 uM NB1 C10 H17 N O4 S CCCC1=N[C@....
16 5MI7 - OAN C15 H19 N3 O7 CC(=O)N[C@....
17 5MI5 - OAN C15 H19 N3 O7 CC(=O)N[C@....
18 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
19 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
20 2W67 Ki = 11 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
21 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
22 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
23 5MI6 - NHT C9 H16 N2 O4 S CCNC1=N[C@....
24 2J47 Ki = 3.9 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: STZ; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 STZ 1 1
2 YX1 0.673077 0.903226
3 HSQ 0.612245 0.65
4 NAG 0.612245 0.65
5 NDG 0.612245 0.65
6 BM3 0.612245 0.65
7 A2G 0.612245 0.65
8 NGA 0.612245 0.65
9 BGN 0.563636 0.6
10 SIZ 0.527273 0.603175
11 9C1 0.491525 0.619048
12 BG8 0.460317 0.629032
13 4UZ 0.441176 0.650794
14 MQG 0.421053 0.730159
15 GDL NAG 0.405797 0.671875
Similar Ligands (3D)
Ligand no: 1; Ligand: STZ; Similar ligands found: 145
No: Ligand Similarity coefficient
1 1BW 0.9436
2 CP6 0.9252
3 4WF 0.9251
4 0OK 0.9204
5 S0G 0.9173
6 VPU 0.9151
7 HBI 0.9145
8 AU8 0.9132
9 AWE 0.9123
10 42R 0.9112
11 OA4 0.9109
12 EF2 0.9094
13 6GP 0.9079
14 6EL 0.9076
15 CPW 0.9071
16 92O 0.9068
17 FWD 0.9064
18 CGW 0.9063
19 5AD 0.9036
20 1CY 0.9018
21 CWD 0.9002
22 C2M 0.9001
23 54E 0.9001
24 F4U 0.8999
25 69K 0.8998
26 JA3 0.8994
27 NHT 0.8992
28 GZV 0.8987
29 4GP 0.8973
30 X04 0.8969
31 MJ5 0.8959
32 CH8 0.8959
33 BWD 0.8958
34 GFE 0.8958
35 Q9P 0.8955
36 OUB 0.8954
37 PVQ 0.8954
38 IWD 0.8950
39 UQ1 0.8946
40 H4B 0.8944
41 PMP 0.8940
42 PVK 0.8936
43 8MP 0.8929
44 FPL 0.8917
45 1Q4 0.8912
46 NEO 0.8910
47 A4N 0.8910
48 RVE 0.8908
49 PLP 0.8905
50 6DQ 0.8905
51 GDL 0.8902
52 96Z 0.8902
53 LTM 0.8901
54 LVY 0.8899
55 BNX 0.8898
56 JO5 0.8898
57 F5C 0.8894
58 PW1 0.8890
59 ADN 0.8886
60 A4T 0.8886
61 S3C 0.8880
62 X0T 0.8874
63 7G0 0.8873
64 CC5 0.8857
65 HWD 0.8857
66 Y70 0.8855
67 JOB 0.8854
68 BHS 0.8854
69 E9P 0.8848
70 NAL 0.8847
71 MW5 0.8840
72 L21 0.8837
73 PLR 0.8833
74 AZC 0.8832
75 NB1 0.8828
76 ISC 0.8823
77 MAG 0.8822
78 NTF 0.8820
79 PYU 0.8819
80 0GA 0.8819
81 51Y 0.8818
82 5F1 0.8814
83 PXP 0.8813
84 4CF 0.8810
85 G6P 0.8809
86 NOK 0.8788
87 5M2 0.8788
88 CP7 0.8787
89 3WO 0.8786
90 3WN 0.8786
91 TRP 0.8785
92 TCL 0.8784
93 TGW 0.8782
94 X2M 0.8779
95 GB4 0.8774
96 GJB 0.8772
97 DAH 0.8772
98 LOG 0.8769
99 BG6 0.8765
100 4Z9 0.8755
101 CG 0.8753
102 B5A 0.8743
103 TYR 0.8742
104 AC2 0.8741
105 RUG 0.8738
106 KF5 0.8738
107 MIL 0.8738
108 2P3 0.8726
109 9GP 0.8721
110 ENO 0.8717
111 SNG 0.8713
112 P2L 0.8709
113 CJB 0.8709
114 6HP 0.8707
115 WCU 0.8702
116 2LT 0.8699
117 CR1 0.8697
118 MMS 0.8688
119 4AF 0.8681
120 GLP 0.8671
121 BY5 0.8669
122 VUP 0.8664
123 CLU 0.8660
124 FT6 0.8659
125 AMR 0.8652
126 DKX 0.8648
127 TMG 0.8646
128 W1G 0.8646
129 OX2 0.8637
130 NWL 0.8634
131 ARJ 0.8633
132 NOC 0.8629
133 7N8 0.8617
134 DBQ 0.8616
135 DKZ 0.8610
136 833 0.8607
137 3IL 0.8604
138 5FD 0.8593
139 AX8 0.8587
140 5ER 0.8584
141 CBE 0.8569
142 7GP 0.8565
143 PHI 0.8564
144 XYP XYS 0.8546
145 CG8 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ABH; Ligand: YWN; 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: 5abh.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5ABH; Ligand: YWN; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 5abh.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5M7S NHT 20.7989
2 5M7S NHT 20.7989
3 5UN9 NHT 29.9603
4 5UN9 NHT 29.9603
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