Receptor
PDB id Resolution Class Description Source Keywords
1X38 1.7 Å EC: 3.2.1.58 CRYSTAL STRUCTURE OF BARLEY BETA-D-GLUCAN GLUCOHYDROLASE ISO EXO1 IN COMPLEX WITH GLUCO-PHENYLIMIDAZOLE HORDEUM VULGARE 2-DOMAIN FOLD LIGAND-PROTEIN COMPLEX HYDROLASE
Ref.: STRUCTURAL RATIONALE FOR LOW-NANOMOLAR BINDING OF T STATE MIMICS TO A FAMILY GH3 BETA-D-GLUCAN GLUCOHYD FROM BARLEY. BIOCHEMISTRY V. 44 16529 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:2001;
A:2002;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
IDD A:1001;
 Valid;
 none;
 Ki = 1.7 nM
276.288 C14 H16 N2 O4 c1ccc...
NAG FUC NAG BMA XYP D:1;
 Part of Protein;
 none;
 submit data
n/a n/a
NAG FUC NAG BMA XYP MAN NAG C:1;
 Part of Protein;
 none;
 submit data
n/a n/a
NAG NAG BMA B:1;
 Part of Protein;
 none;
 submit data
570.545 n/a O=C(N...
SO4 A:3001;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1X39 1.8 Å EC: 3.2.1.58 CRYSTAL STRUCTURE OF BARLEY BETA-D-GLUCAN GLUCOHYDROLASE ISO EXO1 IN COMPLEX WITH GLUCO-PHENYLIMIDAZOLE HORDEUM VULGARE 2-DOMAIN FOLD LIGAND-PROTEIN COMPLEX HYDROLASE
Ref.: STRUCTURAL RATIONALE FOR LOW-NANOMOLAR BINDING OF T STATE MIMICS TO A FAMILY GH3 BETA-D-GLUCAN GLUCOHYD FROM BARLEY. BIOCHEMISTRY V. 44 16529 2005
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1J8V Ki = 243.2 uM LAM C24 H35 N O17 S c1cc(ccc1[....
2 1IEX - SGC BGC n/a n/a
3 6MI1 Kd = 0.000000064 M U1Y BGC n/a n/a
4 1X38 Ki = 1.7 nM IDD C14 H16 N2 O4 c1ccc(cc1)....
5 1X39 Ki = 0.6 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
6 1EX1 - GLC C6 H12 O6 C([C@@H]1[....
7 6MD6 Ki = 0.00255 M U2A BGC n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1J8V Ki = 243.2 uM LAM C24 H35 N O17 S c1cc(ccc1[....
2 1IEX - SGC BGC n/a n/a
3 6MI1 Kd = 0.000000064 M U1Y BGC n/a n/a
4 1X38 Ki = 1.7 nM IDD C14 H16 N2 O4 c1ccc(cc1)....
5 1X39 Ki = 0.6 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
6 1EX1 - GLC C6 H12 O6 C([C@@H]1[....
7 6MD6 Ki = 0.00255 M U2A BGC n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1J8V Ki = 243.2 uM LAM C24 H35 N O17 S c1cc(ccc1[....
2 1IEX - SGC BGC n/a n/a
3 6MI1 Kd = 0.000000064 M U1Y BGC n/a n/a
4 1X38 Ki = 1.7 nM IDD C14 H16 N2 O4 c1ccc(cc1)....
5 1X39 Ki = 0.6 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
6 1EX1 - GLC C6 H12 O6 C([C@@H]1[....
7 6MD6 Ki = 0.00255 M U2A BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IDD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IDD 1 1
2 IDE 0.485294 0.877193
Similar Ligands (3D)
Ligand no: 1; Ligand: IDD; Similar ligands found: 292
No: Ligand Similarity coefficient
1 UAY 0.9477
2 M3W 0.9464
3 ZRL 0.9425
4 VT3 0.9378
5 6BK 0.9328
6 3GX 0.9293
7 697 0.9286
8 L3L 0.9272
9 3WL 0.9265
10 CDJ 0.9264
11 5NN 0.9259
12 DFL 0.9253
13 0SY 0.9251
14 F40 0.9251
15 E9L 0.9248
16 SGW 0.9246
17 20D 0.9242
18 BJ4 0.9220
19 H2W 0.9218
20 W8L 0.9205
21 AGI 0.9204
22 GI1 0.9197
23 57D 0.9195
24 3F4 0.9194
25 1V4 0.9185
26 NYJ 0.9185
27 1V1 0.9180
28 SZ5 0.9170
29 8M5 0.9159
30 5DN 0.9156
31 6TJ 0.9128
32 LU2 0.9127
33 1Q4 0.9126
34 P4L 0.9114
35 DXK 0.9113
36 NAR 0.9111
37 25F 0.9108
38 041 0.9100
39 GEN 0.9100
40 TH1 0.9099
41 O9Z 0.9099
42 7L4 0.9097
43 3WK 0.9096
44 A73 0.9096
45 3JC 0.9094
46 5E2 0.9092
47 RGK 0.9076
48 7LU 0.9071
49 ZRK 0.9070
50 WLH 0.9066
51 9CE 0.9050
52 4F8 0.9047
53 NW1 0.9043
54 KMP 0.9033
55 OAK 0.9030
56 7EH 0.9029
57 2AN 0.9023
58 NKI 0.9021
59 QUE 0.9013
60 6QT 0.9013
61 5P3 0.9011
62 B2E 0.9001
63 O9T 0.9000
64 CWE 0.9000
65 6DQ 0.8997
66 5WW 0.8997
67 EDZ 0.8991
68 1V8 0.8991
69 5XL 0.8985
70 NU3 0.8983
71 AVX 0.8982
72 9JT 0.8980
73 X8I 0.8980
74 27F 0.8979
75 1V3 0.8973
76 O9Q 0.8971
77 FY8 0.8971
78 5WT 0.8970
79 A63 0.8965
80 91F 0.8965
81 5E1 0.8964
82 SQM 0.8963
83 C4E 0.8956
84 0OK 0.8950
85 8HH 0.8949
86 YEX 0.8949
87 PIQ 0.8948
88 244 0.8945
89 38E 0.8944
90 338 0.8943
91 D64 0.8943
92 AP6 0.8939
93 3D8 0.8938
94 DFV 0.8936
95 MBP 0.8932
96 2QU 0.8932
97 H32 0.8931
98 97K 0.8928
99 PNG 0.8927
100 MR4 0.8924
101 397 0.8924
102 1QV 0.8922
103 IMK 0.8910
104 P9I 0.8909
105 1UZ 0.8904
106 CMG 0.8896
107 4L2 0.8892
108 IKY 0.8889
109 XYP XYP 0.8889
110 2QV 0.8887
111 LR2 0.8887
112 M08 0.8885
113 CHQ 0.8877
114 EES 0.8875
115 0X2 0.8872
116 0DF 0.8871
117 F18 0.8870
118 MHB 0.8869
119 H4B 0.8869
120 DX7 0.8867
121 ISX 0.8866
122 KN1 0.8866
123 DX2 0.8864
124 PNJ 0.8864
125 ZAR 0.8863
126 08C 0.8861
127 PNW 0.8860
128 PD6 0.8853
129 H2B 0.8852
130 DDC 0.8851
131 SXX 0.8851
132 LUM 0.8849
133 4CN 0.8849
134 U13 0.8848
135 GAT 0.8838
136 9OF 0.8837
137 6H2 0.8835
138 GI3 0.8835
139 1HP 0.8833
140 CX6 0.8828
141 3WN 0.8828
142 3WO 0.8828
143 GLC IBZ 0.8827
144 BGC IBZ 0.8827
145 BGC BGC 0.8827
146 IDZ 0.8818
147 1V0 0.8812
148 2WU 0.8811
149 5ER 0.8807
150 H35 0.8803
151 HFT 0.8803
152 LI7 0.8802
153 IW6 0.8801
154 JF8 0.8799
155 UN4 0.8799
156 A64 0.8798
157 IK1 0.8798
158 TYP 0.8793
159 DNQ 0.8792
160 5E5 0.8792
161 245 0.8791
162 Q5M 0.8791
163 QC1 0.8790
164 WG8 0.8786
165 4K2 0.8782
166 3UG 0.8782
167 GJB 0.8782
168 2GQ 0.8780
169 8SK 0.8779
170 MR5 0.8776
171 XIL 0.8775
172 SAK 0.8775
173 4AB 0.8773
174 LJ2 0.8773
175 HUL 0.8773
176 OLU 0.8770
177 1EL 0.8766
178 XYP XDN 0.8766
179 XYS XYP 0.8764
180 18E 0.8762
181 XYS XYS 0.8759
182 MFR 0.8752
183 DH2 0.8750
184 P4T 0.8746
185 XDL XYP 0.8744
186 B4L 0.8743
187 5V7 0.8743
188 120 0.8743
189 AOY 0.8742
190 FYJ 0.8742
191 ZTW 0.8741
192 6B5 0.8740
193 NEO 0.8740
194 S13 0.8739
195 E2Q 0.8739
196 GI4 0.8738
197 1UR 0.8737
198 6JP 0.8733
199 JRO 0.8730
200 YE7 0.8729
201 IIH 0.8728
202 J8D 0.8722
203 6XC 0.8720
204 T5J 0.8719
205 S0D 0.8719
206 LJ1 0.8717
207 HBI 0.8717
208 5ZM 0.8715
209 NPL 0.8710
210 CFK 0.8709
211 7A9 0.8708
212 801 0.8708
213 196 0.8706
214 BHM 0.8703
215 ZJB 0.8702
216 XDN XYP 0.8701
217 BUX 0.8701
218 QME 0.8694
219 AUY 0.8693
220 G2V 0.8693
221 K25 0.8691
222 MR6 0.8690
223 BHS 0.8690
224 KWG 0.8686
225 NXB 0.8683
226 S98 0.8681
227 MYU 0.8681
228 NIF 0.8680
229 7G0 0.8678
230 53X 0.8677
231 5OR 0.8676
232 7FZ 0.8676
233 QUG 0.8675
234 6JO 0.8675
235 6GP 0.8674
236 26C 0.8674
237 CR4 0.8673
238 NRA 0.8667
239 92O 0.8666
240 6ZE 0.8665
241 DL6 0.8662
242 F5C 0.8662
243 TQ1 0.8660
244 O53 0.8657
245 BGU 0.8655
246 CC6 0.8654
247 Q0K 0.8654
248 ZHA 0.8653
249 DQH 0.8648
250 8E3 0.8646
251 CZ0 0.8645
252 ZEA 0.8644
253 AX1 0.8643
254 0UL 0.8635
255 ZSP 0.8631
256 GT1 0.8626
257 LMZ 0.8624
258 5WM 0.8624
259 BMZ 0.8623
260 X8E 0.8621
261 R4E 0.8619
262 WST 0.8619
263 6JM 0.8617
264 1UT 0.8616
265 5XK 0.8611
266 L2K 0.8610
267 2D2 0.8610
268 124 0.8608
269 78Y 0.8607
270 ZIP 0.8606
271 BZC 0.8602
272 4GU 0.8601
273 RSV 0.8600
274 5VU 0.8595
275 AQN 0.8592
276 22T 0.8591
277 AIQ 0.8586
278 FNT 0.8582
279 7G2 0.8578
280 JO8 0.8571
281 3C3 0.8570
282 F36 0.8565
283 BIO 0.8564
284 NBZ GLA 0.8560
285 1DR 0.8560
286 GCS GCS 0.8550
287 FSU 0.8548
288 IRH 0.8545
289 5WK 0.8534
290 QR2 0.8530
291 68C 0.8528
292 SHG BGC 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1X39; Ligand: IDE; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1x39.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4I3G BGC 22.093
2 6KJ0 XYP 36.3787
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