Receptor
PDB id Resolution Class Description Source Keywords
4jfs 2 Å EC: 3.2.1.51 CRYSTAL STRUCTURE OF A BACTERIAL FUCOSIDASE WITH IMINOSUGAR 4-EPI-(+)-CODONOPSININE BACTEROIDES THETAIOTAOMICRON ALPHA-L-FUCOSIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ALPHA-L-FUCOSIDASE INHIBITION BY PYRROLIDINE-FERROC HYBRIDS: RATIONALIZATION OF LIGAND-BINDING PROPERTI STRUCTURAL STUDIES. CHEMISTRY V. 19 9526 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMD A:502;
B:502;
A:504;
B:503;
A:503;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
SO4 A:505;
B:506;
B:504;
B:505;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
16Z B:501;
A:501;
 Valid;
Valid;
 none;
none;
 Ki = 5.4 uM
237.295 C13 H19 N O3 C[C@H...
EPE B:507;
 Invalid;
 none;
 submit data
238.305 C8 H18 N2 O4 S C1CN(...
GOL A:506;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XIB 2.2 Å EC: 3.2.1.51 CRYSTAL STRUCTURE OF AN ALPHA-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON IN COMPLEX WITH D EOXYFUCONOJIRIMYCIN BACTEROIDES THETAIOTAOMICRON FUCOSIDASE HYDROLASE METAL BINDING INHIBITORS
Ref.: STRUCTURAL AND THERMODYNAMIC ANALYSES OF ALPHA-L-FU INHIBITORS. CHEMBIOCHEM V. 11 1971 2010
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PEE - 2OX C13 H16 N4 O2 C[C@H]1[C@....
2 2XII Kd = 63.3 nM TA9 C21 H22 N2 O5 C[C@H]1[C@....
3 2WVS - FUF C6 H11 F O4 C[C@H]1[C@....
4 2WVU - JFZ C12 H15 N O7 C[C@H]1[C@....
5 4J28 Ki = 2 uM EAT C12 H15 N3 O2 C[C@H]1[C@....
6 6HZY Ki = 121 uM GYZ C13 H16 N2 O6 C[C@H]1[C@....
7 4JFT Ki = 3.5 uM 1KN C12 H17 N O3 C[C@H]1[C@....
8 4PCS - 2M7 C13 H15 N O2 C[C@H]1[C@....
9 4JFU - K80 C12 H17 N O2 Cc1ccc(cc1....
10 4JFV Ki = 0.52 uM H57 C18 H26 Fe N2 O2 CC1C(C(C(N....
11 2XIB Kd = 55.1 nM DFU C6 H13 N O3 C[C@H]1[C@....
12 4PCT - H76 C7 H11 N O2 C[C@H]1[C@....
13 4JFS Ki = 5.4 uM 16Z C13 H19 N O3 C[C@H]1[C@....
14 4JFW Ki = 0.46 uM H58 C20 H30 Fe N2 O2 CC1C(C(C(N....
15 2WVT Kd = 755 nM FHN C7 H16 N O5 C([C@H]1[C....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PEE - 2OX C13 H16 N4 O2 C[C@H]1[C@....
2 2XII Kd = 63.3 nM TA9 C21 H22 N2 O5 C[C@H]1[C@....
3 2WVS - FUF C6 H11 F O4 C[C@H]1[C@....
4 2WVU - JFZ C12 H15 N O7 C[C@H]1[C@....
5 4J28 Ki = 2 uM EAT C12 H15 N3 O2 C[C@H]1[C@....
6 6HZY Ki = 121 uM GYZ C13 H16 N2 O6 C[C@H]1[C@....
7 4JFT Ki = 3.5 uM 1KN C12 H17 N O3 C[C@H]1[C@....
8 4PCS - 2M7 C13 H15 N O2 C[C@H]1[C@....
9 4JFU - K80 C12 H17 N O2 Cc1ccc(cc1....
10 4JFV Ki = 0.52 uM H57 C18 H26 Fe N2 O2 CC1C(C(C(N....
11 2XIB Kd = 55.1 nM DFU C6 H13 N O3 C[C@H]1[C@....
12 4PCT - H76 C7 H11 N O2 C[C@H]1[C@....
13 4JFS Ki = 5.4 uM 16Z C13 H19 N O3 C[C@H]1[C@....
14 4JFW Ki = 0.46 uM H58 C20 H30 Fe N2 O2 CC1C(C(C(N....
15 2WVT Kd = 755 nM FHN C7 H16 N O5 C([C@H]1[C....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PEE - 2OX C13 H16 N4 O2 C[C@H]1[C@....
2 2XII Kd = 63.3 nM TA9 C21 H22 N2 O5 C[C@H]1[C@....
3 2WVS - FUF C6 H11 F O4 C[C@H]1[C@....
4 2WVU - JFZ C12 H15 N O7 C[C@H]1[C@....
5 4J28 Ki = 2 uM EAT C12 H15 N3 O2 C[C@H]1[C@....
6 6HZY Ki = 121 uM GYZ C13 H16 N2 O6 C[C@H]1[C@....
7 4JFT Ki = 3.5 uM 1KN C12 H17 N O3 C[C@H]1[C@....
8 4PCS - 2M7 C13 H15 N O2 C[C@H]1[C@....
9 4JFU - K80 C12 H17 N O2 Cc1ccc(cc1....
10 4JFV Ki = 0.52 uM H57 C18 H26 Fe N2 O2 CC1C(C(C(N....
11 2XIB Kd = 55.1 nM DFU C6 H13 N O3 C[C@H]1[C@....
12 4PCT - H76 C7 H11 N O2 C[C@H]1[C@....
13 4JFS Ki = 5.4 uM 16Z C13 H19 N O3 C[C@H]1[C@....
14 4JFW Ki = 0.46 uM H58 C20 H30 Fe N2 O2 CC1C(C(C(N....
15 2WVT Kd = 755 nM FHN C7 H16 N O5 C([C@H]1[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 16Z; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 16Z 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 16Z; Similar ligands found: 224
No: Ligand Similarity coefficient
1 1KN 0.9740
2 K80 0.9635
3 EAT 0.9434
4 A6H 0.9269
5 FMQ 0.9209
6 8OE 0.9201
7 8OB 0.9189
8 URI 0.9187
9 A4N 0.9181
10 DCN 0.9158
11 J27 0.9128
12 TCC 0.9104
13 1CY 0.9097
14 CP6 0.9093
15 42R 0.9069
16 XYS XYP 0.9061
17 A9K 0.9055
18 A4T 0.9053
19 JD7 0.9043
20 A4Q 0.9037
21 XYP XYP 0.9037
22 A7K 0.9035
23 BP3 0.9033
24 4MP 0.9030
25 CTN 0.9030
26 TCL 0.9030
27 N2Y 0.9026
28 LOT 0.9023
29 BPY 0.9019
30 MZR 0.9015
31 PIR 0.9012
32 1A5 0.9012
33 26C 0.8999
34 A18 0.8995
35 8MP 0.8993
36 SNV 0.8990
37 5AE 0.8965
38 2TU 0.8964
39 2B4 0.8957
40 4CF 0.8949
41 FB4 0.8940
42 A7Q 0.8939
43 FPL 0.8936
44 L13 0.8929
45 EQW 0.8929
46 AWE 0.8922
47 GFE 0.8922
48 HNK 0.8920
49 J47 0.8916
50 XYS XYS 0.8915
51 MJ5 0.8911
52 AYS 0.8910
53 5F1 0.8907
54 4EU 0.8893
55 4AF 0.8891
56 S0G 0.8890
57 A8Q 0.8888
58 CC5 0.8885
59 AFX 0.8881
60 54E 0.8881
61 CBE 0.8876
62 7N8 0.8872
63 CH8 0.8868
64 DCZ 0.8866
65 ERZ 0.8864
66 I5A 0.8863
67 ADN 0.8862
68 56N 0.8862
69 5AD 0.8860
70 JPQ 0.8854
71 4BF 0.8854
72 A4B 0.8854
73 XYP XDN 0.8849
74 OSP 0.8840
75 9FH 0.8837
76 VBC 0.8832
77 G14 0.8831
78 FT3 0.8828
79 P2L 0.8824
80 KYN 0.8821
81 WCU 0.8818
82 FT2 0.8815
83 XDL XYP 0.8812
84 EF2 0.8810
85 HNL 0.8809
86 URD 0.8808
87 XDN XYP 0.8807
88 HNH 0.8805
89 14N 0.8802
90 C2M 0.8798
91 2M7 0.8796
92 9W5 0.8789
93 Y4L 0.8784
94 CLU 0.8784
95 XYP XYS 0.8782
96 RBV 0.8778
97 FT1 0.8776
98 XIF XYP 0.8774
99 8UY 0.8773
100 JFS 0.8773
101 SV4 0.8771
102 TH4 0.8770
103 DC5 0.8770
104 SOJ 0.8766
105 XIL 0.8765
106 LLG 0.8765
107 HX8 0.8761
108 72E 0.8760
109 DNB 0.8756
110 THM 0.8755
111 3AD 0.8752
112 5CD 0.8751
113 BY5 0.8749
114 S3C 0.8745
115 50C 0.8743
116 5FD 0.8740
117 DKX 0.8740
118 28A 0.8737
119 DKZ 0.8737
120 DUR 0.8736
121 DTY 0.8726
122 TYR 0.8726
123 PFF 0.8724
124 TB8 0.8723
125 S1D 0.8722
126 RVE 0.8722
127 H5E 0.8722
128 5N5 0.8721
129 9JT 0.8721
130 4WF 0.8720
131 CBQ 0.8716
132 PQS 0.8713
133 FCW 0.8710
134 HL4 0.8709
135 TH1 0.8704
136 78U 0.8704
137 2P3 0.8704
138 TRP 0.8701
139 TOH 0.8700
140 IMH 0.8698
141 CJB 0.8696
142 43F 0.8695
143 BP6 0.8692
144 XYP XIF 0.8689
145 79W 0.8688
146 C53 0.8682
147 AX8 0.8679
148 AD3 0.8677
149 ARJ 0.8675
150 NOC 0.8675
151 NOS 0.8675
152 0X2 0.8675
153 977 0.8674
154 LZJ 0.8674
155 A 0.8673
156 GEO 0.8672
157 1DA 0.8671
158 AUT 0.8670
159 1FL 0.8670
160 6P3 0.8668
161 FMB 0.8668
162 3D1 0.8666
163 AUV 0.8665
164 TBN 0.8662
165 SQP 0.8662
166 MMS 0.8662
167 CUT 0.8662
168 MEX 0.8661
169 LVP 0.8660
170 0GA 0.8656
171 IMK 0.8653
172 TI7 0.8653
173 J84 0.8651
174 458 0.8647
175 RUG 0.8647
176 6J5 0.8646
177 QME 0.8646
178 2JX 0.8644
179 LR2 0.8639
180 JSX 0.8639
181 5F4 0.8638
182 Q2S 0.8638
183 KF5 0.8637
184 2LT 0.8628
185 Y3J 0.8625
186 EAJ 0.8625
187 PW1 0.8621
188 6HO 0.8620
189 NAL 0.8619
190 S0F 0.8618
191 0OY 0.8617
192 NIY 0.8615
193 4K2 0.8610
194 CK2 0.8610
195 N8Z 0.8609
196 L15 0.8607
197 AKD 0.8606
198 4Z9 0.8604
199 HPR 0.8604
200 PRH 0.8604
201 FMC 0.8597
202 Z15 0.8593
203 7ZO 0.8593
204 U4J 0.8591
205 GJG 0.8590
206 0OK 0.8590
207 BG8 0.8585
208 GI2 0.8583
209 Z57 0.8582
210 MTA 0.8581
211 5CK 0.8578
212 B2Y 0.8569
213 XK0 0.8559
214 Z70 0.8558
215 WVV 0.8557
216 HRX 0.8557
217 L5D 0.8555
218 GJB 0.8547
219 BIE 0.8547
220 51Y 0.8546
221 GAL PHB 0.8545
222 6WR 0.8539
223 BG6 0.8535
224 MUR 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XIB; Ligand: DFU; 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: 2xib.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XIB; Ligand: DFU; 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: 2xib.bio4) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2XIB; Ligand: DFU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2xib.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2XIB; Ligand: DFU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2xib.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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