Receptor
PDB id Resolution Class Description Source Keywords
5YX4 2.1 Å EC: 5.-.-.- ISOLIQUIRITIGENIN-COMPLEXED CHALCONE ISOMERASE (S189A) FROM ANTARCTIC VASCULAR PLANT DESCHAMPSIA ANTARCTICA (DACHI1) DESCHAMPSIA ANTARCTICA CHALCONE ISOMERASE DESCHAMPSIA ANTARCTICA ISOMERASE
Ref.: CRYSTAL STRUCTURE AND ENZYMATIC PROPERTIES OF CHALC ISOMERASE FROM THE ANTARCTIC VASCULAR PLANT DESCHAM ANTARCTICA DESV. PLOS ONE V. 13 92415 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HCC A:301;
 Valid;
 none;
 submit data
256.253 C15 H12 O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YX4 2.1 Å EC: 5.-.-.- ISOLIQUIRITIGENIN-COMPLEXED CHALCONE ISOMERASE (S189A) FROM ANTARCTIC VASCULAR PLANT DESCHAMPSIA ANTARCTICA (DACHI1) DESCHAMPSIA ANTARCTICA CHALCONE ISOMERASE DESCHAMPSIA ANTARCTICA ISOMERASE
Ref.: CRYSTAL STRUCTURE AND ENZYMATIC PROPERTIES OF CHALC ISOMERASE FROM THE ANTARCTIC VASCULAR PLANT DESCHAM ANTARCTICA DESV. PLOS ONE V. 13 92415 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 5YX4 - HCC C15 H12 O4 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 5YX4 - HCC C15 H12 O4 c1cc(ccc1C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5WKS - NAR C15 H12 O5 c1cc(ccc1[....
2 5WKR - NAR C15 H12 O5 c1cc(ccc1[....
3 1FM7 - DFV C15 H12 O4 c1cc(ccc1[....
4 1JEP - DFL C15 H12 O3 c1ccc2c(c1....
5 1EYQ - NAR C15 H12 O5 c1cc(ccc1[....
6 1FM8 - DDC C15 H12 O3 c1ccc(cc1)....
7 1JX1 - DFV C15 H12 O4 c1cc(ccc1[....
8 4DOL - PLM C16 H32 O2 CCCCCCCCCC....
9 5YX4 - HCC C15 H12 O4 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HCC; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 HCC 1 1
2 BUN 0.653846 0.92
3 X8W 0.568627 1
4 A0R 0.508197 0.884615
5 IPJ 0.471698 0.695652
6 HC4 0.468085 0.666667
7 DOB 0.456522 0.833333
8 4EU 0.45098 0.956522
9 27M 0.425532 0.956522
Similar Ligands (3D)
Ligand no: 1; Ligand: HCC; Similar ligands found: 318
No: Ligand Similarity coefficient
1 4KN 0.9731
2 G50 0.9525
3 4P9 0.9514
4 F91 0.9343
5 F41 0.9327
6 797 0.9327
7 L12 0.9324
8 1UA 0.9315
9 3TI 0.9269
10 H0V 0.9265
11 5RW 0.9264
12 1A6 0.9264
13 4RG 0.9260
14 J2W 0.9255
15 F5N 0.9252
16 00G 0.9252
17 5RX 0.9241
18 F08 0.9230
19 A9E 0.9211
20 NAR 0.9201
21 97K 0.9192
22 4JW 0.9186
23 STL 0.9179
24 D2S 0.9166
25 1UR 0.9163
26 9M9 0.9156
27 OSY 0.9146
28 5RU 0.9139
29 7SB 0.9128
30 1V8 0.9126
31 6B5 0.9121
32 8XY 0.9115
33 LU2 0.9115
34 0MB 0.9113
35 JP5 0.9105
36 RNP 0.9104
37 0RU 0.9100
38 1V0 0.9097
39 SAK 0.9096
40 FZ3 0.9094
41 JOT 0.9089
42 1UT 0.9089
43 RF2 0.9089
44 A64 0.9081
45 6JP 0.9077
46 LZ7 0.9068
47 QEI 0.9065
48 A63 0.9064
49 BRN 0.9064
50 EMU 0.9058
51 A06 0.9056
52 OA5 0.9054
53 4B8 0.9053
54 4VC 0.9052
55 68C 0.9047
56 EXP 0.9047
57 16J 0.9045
58 T5J 0.9040
59 J2Q 0.9040
60 W2E 0.9031
61 08C 0.9030
62 EBB 0.9025
63 6IP 0.9023
64 HPX 0.9017
65 9RK 0.9015
66 HRS 0.9007
67 O9T 0.9006
68 O9Z 0.9005
69 BAI 0.9003
70 WDU 0.9003
71 A6E 0.9002
72 FDZ 0.8999
73 AGI 0.8999
74 GN5 0.8997
75 SE5 0.8996
76 E8Z 0.8994
77 5R9 0.8991
78 JVB 0.8990
79 338 0.8988
80 1UZ 0.8987
81 245 0.8987
82 D09 0.8983
83 88S 0.8982
84 QUG 0.8982
85 5WW 0.8981
86 7G2 0.8981
87 123 0.8977
88 06R 0.8977
89 27F 0.8976
90 17W 0.8976
91 AOB 0.8973
92 AD6 0.8973
93 FO2 0.8969
94 JV5 0.8967
95 5EZ 0.8956
96 DN8 0.8955
97 NU3 0.8953
98 ESJ 0.8953
99 J8D 0.8952
100 D4O 0.8952
101 M16 0.8951
102 E98 0.8951
103 PIT 0.8950
104 29F 0.8949
105 F36 0.8949
106 87F 0.8946
107 9EG 0.8946
108 1HP 0.8946
109 4YF 0.8944
110 BVB 0.8944
111 L02 0.8942
112 8M5 0.8941
113 4YE 0.8940
114 39R 0.8939
115 F13 0.8938
116 L43 0.8937
117 2OX 0.8935
118 3RL 0.8934
119 1R5 0.8932
120 O2Q 0.8930
121 6BK 0.8929
122 6FX 0.8929
123 IW3 0.8926
124 T34 0.8920
125 E92 0.8917
126 BBP 0.8911
127 EEY 0.8908
128 OGY 0.8907
129 F1V 0.8900
130 IDZ 0.8898
131 AX1 0.8898
132 S0B 0.8897
133 OSJ 0.8897
134 KVD 0.8893
135 IW5 0.8891
136 IZ9 0.8890
137 78H 0.8887
138 CKH 0.8885
139 8EC 0.8884
140 OL8 0.8883
141 LJV 0.8881
142 8E3 0.8880
143 GW9 0.8880
144 Q92 0.8879
145 JBB 0.8879
146 BMU 0.8878
147 R3S 0.8877
148 CWE 0.8872
149 SNJ 0.8869
150 8E6 0.8865
151 JPW 0.8864
152 KSY 0.8863
153 KK7 0.8863
154 6JM 0.8861
155 873 0.8855
156 JOQ 0.8853
157 IY5 0.8851
158 3G3 0.8851
159 38D 0.8850
160 31F 0.8850
161 QUE 0.8849
162 0RY 0.8849
163 XAV 0.8848
164 TVC 0.8845
165 0QX 0.8844
166 KMP 0.8843
167 BXB 0.8842
168 35K 0.8837
169 KTG 0.8836
170 ZTW 0.8836
171 OUG 0.8836
172 HWB 0.8836
173 91F 0.8835
174 NZ4 0.8834
175 58Z 0.8832
176 G2V 0.8830
177 1VG 0.8830
178 2ZI 0.8824
179 YH2 0.8823
180 9YD 0.8822
181 9X0 0.8821
182 INV 0.8820
183 O53 0.8819
184 JON 0.8817
185 KWK 0.8814
186 QS4 0.8807
187 135 0.8806
188 HDI 0.8799
189 20P 0.8798
190 3WL 0.8791
191 KWD 0.8790
192 PT1 0.8789
193 2UV 0.8788
194 CIU 0.8787
195 802 0.8786
196 HUL 0.8786
197 334 0.8785
198 K0G 0.8783
199 OUA 0.8782
200 RGK 0.8779
201 E9L 0.8775
202 ZEA 0.8775
203 BZM 0.8774
204 YH6 0.8773
205 0VN 0.8773
206 907 0.8773
207 43G 0.8772
208 TFX 0.8771
209 SNP 0.8769
210 GYZ 0.8769
211 MXM 0.8768
212 LJ2 0.8768
213 DX8 0.8767
214 T21 0.8764
215 CMG 0.8764
216 NVS 0.8761
217 RE2 0.8757
218 1CM 0.8755
219 4AJ 0.8754
220 DFL 0.8753
221 Q86 0.8753
222 FSE 0.8752
223 X2L 0.8751
224 16L 0.8751
225 OBI 0.8751
226 5RZ 0.8750
227 Z3R 0.8746
228 JV8 0.8746
229 DTB 0.8742
230 WA2 0.8741
231 4TX 0.8739
232 01I 0.8737
233 3F4 0.8730
234 1V1 0.8730
235 20D 0.8729
236 3IB 0.8729
237 IYX 0.8728
238 MBT 0.8727
239 Q2S 0.8727
240 D26 0.8725
241 5Z5 0.8723
242 NKI 0.8722
243 SZ5 0.8721
244 678 0.8715
245 F33 0.8710
246 7FC 0.8707
247 A73 0.8706
248 5RV 0.8706
249 OSD 0.8705
250 87C 0.8701
251 5AV 0.8700
252 0NJ 0.8699
253 W8L 0.8696
254 BSU 0.8695
255 H2W 0.8694
256 25F 0.8694
257 N4N 0.8693
258 AO 0.8692
259 CDJ 0.8687
260 72H 0.8686
261 D8B 0.8685
262 NIF 0.8681
263 0J6 0.8680
264 P34 0.8671
265 AJ6 0.8669
266 STS 0.8667
267 FZB 0.8667
268 O0D 0.8667
269 U32 0.8665
270 M0V 0.8662
271 124 0.8662
272 49G 0.8662
273 M3W 0.8660
274 TPM 0.8654
275 SIJ 0.8654
276 0FZ 0.8651
277 3Q1 0.8649
278 DQH 0.8649
279 ZQC 0.8648
280 MR4 0.8646
281 SZA 0.8646
282 UUL 0.8645
283 A8D 0.8642
284 WF4 0.8641
285 5TO 0.8635
286 KWV 0.8635
287 IJ4 0.8632
288 FSB 0.8630
289 WLH 0.8629
290 F7L 0.8627
291 120 0.8625
292 VXS 0.8622
293 LND 0.8622
294 MYC 0.8620
295 57U 0.8620
296 3G5 0.8620
297 G3P IDM 0.8619
298 Q7U 0.8618
299 OLU 0.8614
300 7EH 0.8611
301 OSG 0.8608
302 7ZO 0.8607
303 JL7 0.8607
304 CR4 0.8604
305 F70 0.8604
306 D4X 0.8602
307 4UJ 0.8598
308 0XR 0.8590
309 397 0.8588
310 UAY 0.8583
311 27K 0.8580
312 YH5 0.8573
313 4BE 0.8571
314 CT0 0.8559
315 6C8 0.8553
316 196 0.8547
317 WA1 0.8527
318 90G 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5YX4; Ligand: HCC; 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: 5yx4.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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