Receptor
PDB id Resolution Class Description Source Keywords
2vur 2.2 Å EC: 3.2.1.52 CHEMICAL DISSECTION OF THE LINK BETWEEN STREPTOZOTOCIN, O-GL PANCREATIC CELL DEATH CLOSTRIDIUM PERFRINGENS HYDROLASE STREPTOZOTOCIN (STZ) O-GLCNAC HYDROLASE (OGA) GLYCOSIDASE
Ref.: CHEMICAL DISSECTION OF THE LINK BETWEEN STREPTOZOTO O-GLCNAC, AND PANCREATIC CELL DEATH. CHEM.BIOL. V. 15 799 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1627;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
YX1 A:1626;
B:1626;
Valid;
Valid;
none;
none;
ic50 = 30 uM
267.236 C8 H17 N3 O7 CN(C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J62 2.26 Å EC: 3.2.1.52 STRUCTURE OF A BACTERIAL O-GLCNACASE IN COMPLEX WITH GLCNACS CLOSTRIDIUM PERFRINGENS HYDROLASE
Ref.: GLCNACSTATIN: A PICOMOLAR, SELECTIVE O-GLCNACASE IN THAT MODULATES INTRACELLULAR O-GLCNACYLATION LEVELS J. AM. CHEM. SOC. V. 128 16484 2006
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2X0Y Ki = 25 uM X0T C10 H14 N4 O4 CN1c2c(n(c....
2 2XPK Ki = 0.005 nM Z0M C19 H25 N3 O4 S c1ccc(cc1)....
3 2WB5 - VGB C19 H26 N3 O4 CCC(=O)N[C....
4 2VUR ic50 = 30 uM YX1 C8 H17 N3 O7 CN(C(=O)N[....
5 2CBJ Ki = 5.4 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 7KHV ic50 = 3300 nM X1A C18 H22 N8 O S Cc1cc(n2c(....
7 2J62 Ki = 4.6 pM GSZ C20 H28 N3 O4 CC(C)C(=O)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2X0Y Ki = 25 uM X0T C10 H14 N4 O4 CN1c2c(n(c....
2 2XPK Ki = 0.005 nM Z0M C19 H25 N3 O4 S c1ccc(cc1)....
3 2WB5 - VGB C19 H26 N3 O4 CCC(=O)N[C....
4 2VUR ic50 = 30 uM YX1 C8 H17 N3 O7 CN(C(=O)N[....
5 2CBJ Ki = 5.4 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 7KHV ic50 = 3300 nM X1A C18 H22 N8 O S Cc1cc(n2c(....
7 2J62 Ki = 4.6 pM GSZ C20 H28 N3 O4 CC(C)C(=O)....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2X0Y Ki = 25 uM X0T C10 H14 N4 O4 CN1c2c(n(c....
2 2XPK Ki = 0.005 nM Z0M C19 H25 N3 O4 S c1ccc(cc1)....
3 2WB5 - VGB C19 H26 N3 O4 CCC(=O)N[C....
4 2VUR ic50 = 30 uM YX1 C8 H17 N3 O7 CN(C(=O)N[....
5 2CBJ Ki = 5.4 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 7KHV ic50 = 3300 nM X1A C18 H22 N8 O S Cc1cc(n2c(....
7 2J62 Ki = 4.6 pM GSZ C20 H28 N3 O4 CC(C)C(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: YX1; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 YX1 1 1
2 STZ 0.673077 0.903226
3 HSQ 0.625 0.65
4 NAG 0.625 0.65
5 NDG 0.625 0.65
6 BM3 0.625 0.65
7 A2G 0.625 0.65
8 NGA 0.625 0.65
9 BGN 0.545455 0.6
10 SIZ 0.537037 0.603175
11 9C1 0.5 0.619048
12 BG8 0.467742 0.629032
13 MQG 0.428571 0.758065
14 4UZ 0.426471 0.650794
15 GDL NAG 0.411765 0.646154
16 MAN NAG 0.402985 0.650794
Similar Ligands (3D)
Ligand no: 1; Ligand: YX1; Similar ligands found: 132
No: Ligand Similarity coefficient
1 1BW 0.9436
2 CP6 0.9252
3 4WF 0.9251
4 S0G 0.9173
5 VPU 0.9163
6 H4B 0.9127
7 42R 0.9112
8 OA4 0.9109
9 NHT 0.9096
10 EF2 0.9094
11 6EL 0.9076
12 CPW 0.9071
13 92O 0.9068
14 CGW 0.9063
15 69K 0.9023
16 1CY 0.9018
17 MUR 0.9005
18 JA3 0.9002
19 C2M 0.9001
20 F4U 0.8999
21 FWD 0.8985
22 8MP 0.8980
23 X04 0.8969
24 GZV 0.8963
25 CH8 0.8959
26 MJ5 0.8959
27 GFE 0.8958
28 Q9P 0.8955
29 OUB 0.8954
30 IWD 0.8950
31 PW1 0.8949
32 UQ1 0.8946
33 PMP 0.8940
34 PVK 0.8925
35 A6H 0.8924
36 FPL 0.8917
37 1Q4 0.8912
38 PVQ 0.8909
39 RVE 0.8908
40 PLP 0.8905
41 6DQ 0.8905
42 96Z 0.8902
43 GDL 0.8902
44 4GP 0.8902
45 CWD 0.8900
46 6GP 0.8899
47 LVY 0.8899
48 JO5 0.8898
49 BNX 0.8898
50 F5C 0.8894
51 3WO 0.8893
52 3WN 0.8893
53 ADN 0.8889
54 7G0 0.8873
55 BWD 0.8864
56 Y70 0.8855
57 MW5 0.8849
58 E9P 0.8848
59 NAL 0.8847
60 PLR 0.8841
61 L21 0.8837
62 51Y 0.8834
63 CG 0.8832
64 S3C 0.8830
65 MAG 0.8822
66 NTF 0.8820
67 0GA 0.8819
68 PYU 0.8819
69 GJB 0.8815
70 PXP 0.8813
71 4CF 0.8810
72 G6P 0.8809
73 AZC 0.8788
74 NOK 0.8788
75 5M2 0.8788
76 TRP 0.8785
77 NB1 0.8785
78 TCL 0.8784
79 TGW 0.8782
80 LTM 0.8781
81 B5A 0.8778
82 DAH 0.8772
83 BC3 0.8766
84 DBS 0.8766
85 BG6 0.8765
86 D1Y 0.8760
87 4Z9 0.8755
88 P2L 0.8751
89 TYR 0.8742
90 AC2 0.8741
91 Z25 0.8740
92 HWD 0.8735
93 LOG 0.8734
94 ENO 0.8717
95 SNG 0.8713
96 6HP 0.8707
97 WCU 0.8702
98 GB4 0.8701
99 2LT 0.8699
100 CR1 0.8697
101 ARJ 0.8691
102 MMS 0.8688
103 RUG 0.8681
104 4AF 0.8681
105 GLP 0.8671
106 W1G 0.8669
107 4KR 0.8666
108 BY5 0.8659
109 AMR 0.8652
110 CUH 0.8648
111 PLP PMP 0.8641
112 NWL 0.8634
113 CLU 0.8633
114 NOC 0.8629
115 3LJ 0.8626
116 GA2 0.8625
117 7N8 0.8617
118 DBQ 0.8616
119 FT3 0.8615
120 5S9 0.8606
121 9GP 0.8603
122 88R 0.8593
123 5ER 0.8573
124 7GP 0.8571
125 CBE 0.8569
126 3IL 0.8565
127 NPL 0.8554
128 CG8 0.8547
129 XYS XYP 0.8533
130 YUG 0.8527
131 GC3 0.8527
132 4BF 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J62; Ligand: GSZ; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2j62.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5M7S NHT 24.4108
2 5M7S NHT 24.4108
3 5UN9 NHT 28.7698
4 5UN9 NHT 28.7698
5 5ABF XRJ 48.3165
Pocket No.: 2; Query (leader) PDB : 2J62; Ligand: GSZ; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2j62.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5M7S NHT 24.4108
2 5M7S NHT 24.4108
3 5UN9 NHT 28.7698
4 5UN9 NHT 28.7698
5 5ABF XRJ 48.3165
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