Receptor
PDB id Resolution Class Description Source Keywords
5HSS 2.5 Å EC: 4.2.1.127 LINALOOL DEHYDRATASE/ISOMERASE: LDI WITH MONOTERPENE SUBSTRA CASTELLANIELLA DEFRAGRANS LINALOOL DEHYDRATASE/ISOMERASE ALPHA6 ALPHA6 BARREL FOLD MGERANIOL LYASE
Ref.: X-RAY STRUCTURE OF LINALOOL DEHYDRATASE/ISOMERASE F CASTELLANIELLA DEFRAGRANS REVEALS ENZYMATIC ALKENE SYNTHESIS. FEBS LETT. V. 590 1375 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
64Z A:402;
E:402;
D:403;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
154.249 C10 H18 O CC(=C...
PG0 B:401;
D:402;
D:401;
A:401;
E:401;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
120.147 C5 H12 O3 COCCO...
650 B:402;
C:401;
 Valid;
Valid;
 none;
none;
 submit data
138.25 C10 H18 C/C=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HSS 2.5 Å EC: 4.2.1.127 LINALOOL DEHYDRATASE/ISOMERASE: LDI WITH MONOTERPENE SUBSTRA CASTELLANIELLA DEFRAGRANS LINALOOL DEHYDRATASE/ISOMERASE ALPHA6 ALPHA6 BARREL FOLD MGERANIOL LYASE
Ref.: X-RAY STRUCTURE OF LINALOOL DEHYDRATASE/ISOMERASE F CASTELLANIELLA DEFRAGRANS REVEALS ENZYMATIC ALKENE SYNTHESIS. FEBS LETT. V. 590 1375 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5HSS - 650 C10 H18 C/C=C(C)/C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5HSS - 650 C10 H18 C/C=C(C)/C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5HSS - 650 C10 H18 C/C=C(C)/C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 64Z; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 64Z 1 1
2 N1S 0.862069 0.956522
3 FOF 0.862069 0.956522
4 ELX 0.862069 0.956522
5 FOH 0.862069 0.956522
6 SQL 0.5625 0.625
7 GER 0.514286 0.652174
8 FAR 0.514286 0.652174
9 GRQ 0.5 0.608696
10 58X 0.472222 0.68
11 28U 0.44186 0.6
Ligand no: 2; Ligand: 650; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 650 1 1
2 GER 0.785714 0.8125
3 FAR 0.785714 0.8125
4 SQL 0.516129 0.764706
5 GRQ 0.5 0.866667
6 CTV 0.484848 0.8125
7 58X 0.470588 0.65
8 0VT 0.448276 0.705882
9 DXJ 0.421053 0.8125
Similar Ligands (3D)
Ligand no: 1; Ligand: 64Z; Similar ligands found: 288
No: Ligand Similarity coefficient
1 M1T 0.9686
2 XOG 0.9670
3 DLT 0.9344
4 OCA 0.9293
5 NMH 0.9293
6 ENW 0.9284
7 SPD 0.9273
8 7BC 0.9270
9 ARG 0.9254
10 650 0.9245
11 9YT 0.9190
12 AG2 0.9181
13 N6C 0.9180
14 011 0.9172
15 1H1 0.9166
16 KQY 0.9166
17 CIR 0.9154
18 5XA 0.9153
19 O45 0.9153
20 GVA 0.9153
21 AE3 0.9152
22 DHM 0.9136
23 KNA 0.9133
24 ACA 0.9130
25 HPN 0.9125
26 2FM 0.9123
27 OOG 0.9120
28 FOM 0.9112
29 HC4 0.9103
30 GLY GLY GLY 0.9103
31 BCH 0.9102
32 MHN 0.9094
33 TEG 0.9091
34 NTU 0.9087
35 4TB 0.9080
36 ENV 0.9080
37 MGB 0.9072
38 8SZ 0.9069
39 SHV 0.9069
40 EOU 0.9061
41 BHU 0.9052
42 7OD 0.9052
43 11C 0.9047
44 IAR 0.9045
45 6XA 0.9039
46 ONH 0.9038
47 DKA 0.9036
48 PML 0.9034
49 CLT 0.9029
50 NFZ 0.9028
51 Q9Z 0.9027
52 FXY 0.9027
53 HPP 0.9018
54 UN1 0.9016
55 OHJ 0.9014
56 LYS 0.9004
57 OC9 0.9001
58 X1R 0.8998
59 ZZU 0.8994
60 9J6 0.8993
61 F4K 0.8986
62 BHH 0.8986
63 NWH 0.8984
64 S7S 0.8983
65 SZ7 0.8980
66 GGB 0.8975
67 EGV 0.8973
68 OYA 0.8968
69 R5P 0.8964
70 7XA 0.8955
71 NSD 0.8954
72 DZA 0.8953
73 ILO 0.8952
74 P81 0.8949
75 DLY 0.8947
76 7C3 0.8943
77 4DI 0.8940
78 GVY 0.8935
79 AHC 0.8934
80 PPT 0.8931
81 HPL 0.8931
82 LPA 0.8926
83 4TP 0.8921
84 AJ3 0.8921
85 ODI 0.8920
86 DAR 0.8920
87 PRO GLY 0.8918
88 80G 0.8916
89 RA7 0.8914
90 AHN 0.8909
91 OCT 0.8906
92 N9M 0.8905
93 SSB 0.8900
94 SSC 0.8897
95 5OY 0.8894
96 N8C 0.8894
97 NPI 0.8890
98 3YP 0.8890
99 DX5 0.8882
100 HJD 0.8882
101 DXP 0.8882
102 KDG 0.8881
103 MLZ 0.8874
104 MF3 0.8872
105 0L1 0.8872
106 S0W 0.8871
107 NOT 0.8870
108 E4P 0.8869
109 1AE 0.8869
110 D10 0.8868
111 N4E 0.8865
112 DE5 0.8861
113 F98 0.8860
114 NF3 0.8859
115 492 0.8858
116 A5E 0.8856
117 DIA 0.8856
118 0VT 0.8855
119 3OL 0.8854
120 2QC 0.8850
121 N9J 0.8849
122 CCU 0.8847
123 NNH 0.8847
124 14W 0.8844
125 K4V 0.8843
126 E79 0.8842
127 KPA 0.8840
128 RGP 0.8827
129 1N5 0.8822
130 JX7 0.8822
131 9GB 0.8821
132 HXY 0.8820
133 AZM 0.8818
134 TYR 0.8815
135 F90 0.8812
136 AKG 0.8809
137 BGT 0.8808
138 5TO 0.8807
139 S8V 0.8804
140 LO1 0.8800
141 HNE 0.8796
142 7UC 0.8793
143 A5P 0.8792
144 DMA 0.8792
145 HAR 0.8791
146 SWX 0.8789
147 P80 0.8783
148 HPO 0.8780
149 GB5 0.8779
150 2JJ 0.8777
151 LXP 0.8777
152 CPZ 0.8772
153 KPC 0.8771
154 3GZ 0.8768
155 DA3 0.8767
156 SOR 0.8764
157 DTY 0.8762
158 TYL 0.8758
159 TCA 0.8756
160 5RP 0.8754
161 SB7 0.8754
162 9VQ 0.8754
163 E8U 0.8753
164 Z70 0.8752
165 SOL 0.8751
166 API 0.8750
167 LPB 0.8749
168 HIC 0.8745
169 5SP 0.8742
170 PPY 0.8740
171 LUQ 0.8740
172 6C4 0.8738
173 8NB 0.8735
174 IPE 0.8733
175 MSR 0.8731
176 3H2 0.8731
177 GGG 0.8730
178 HLP 0.8730
179 6C5 0.8729
180 6C9 0.8728
181 VUR 0.8727
182 YI6 0.8725
183 C82 0.8724
184 0NX 0.8723
185 OGA 0.8723
186 GUA 0.8719
187 BHL 0.8719
188 BHL BHL 0.8719
189 PSJ 0.8715
190 13P 0.8714
191 PBN 0.8713
192 WT2 0.8712
193 SNU 0.8709
194 RJY 0.8709
195 1GP 0.8709
196 GLN 0.8709
197 HGA 0.8705
198 CS2 0.8701
199 16D 0.8701
200 E3X 0.8700
201 PMV 0.8700
202 URP 0.8699
203 TZP 0.8693
204 JAH 0.8692
205 XIZ 0.8691
206 PG0 0.8690
207 BL0 0.8688
208 GO2 0.8687
209 5LA 0.8686
210 JQ5 0.8686
211 2O8 0.8684
212 OKG 0.8683
213 CHH 0.8683
214 TX4 0.8682
215 E1P 0.8679
216 TAG 0.8679
217 I3E 0.8679
218 A51 0.8679
219 QIV 0.8678
220 AHL 0.8671
221 4NP 0.8669
222 VC3 0.8668
223 DPN 0.8666
224 CUW 0.8665
225 P93 0.8664
226 PHE 0.8663
227 S2G 0.8662
228 4JK 0.8661
229 HCI 0.8660
230 NFA 0.8658
231 FUD 0.8657
232 6KT 0.8656
233 1PS 0.8656
234 DST 0.8655
235 URO 0.8653
236 6MW 0.8652
237 SOJ 0.8652
238 XCG 0.8651
239 7MW 0.8649
240 2HG 0.8649
241 2J3 0.8648
242 CFA 0.8648
243 DEZ 0.8644
244 B3U 0.8642
245 FZM 0.8633
246 EQW 0.8629
247 I38 0.8627
248 PFF 0.8627
249 KLS 0.8626
250 OQC 0.8625
251 AOS 0.8625
252 M3L 0.8625
253 92G 0.8620
254 HCT 0.8618
255 RES 0.8616
256 GNW 0.8616
257 RNO 0.8615
258 GLU 0.8615
259 4LV 0.8611
260 ENO 0.8610
261 6ZX 0.8607
262 795 0.8605
263 SNO 0.8605
264 PGH 0.8603
265 DHI 0.8602
266 6FG 0.8601
267 PBA 0.8591
268 KMH 0.8590
269 37Z 0.8589
270 5PV 0.8583
271 3VS 0.8580
272 TIH 0.8575
273 G3P 0.8572
274 PNP 0.8569
275 XI7 0.8568
276 L15 0.8567
277 HSO 0.8564
278 OEG 0.8558
279 5WZ 0.8556
280 TMG 0.8553
281 36Y 0.8550
282 HFA 0.8549
283 7O4 0.8546
284 NK5 0.8541
285 S0D 0.8534
286 M6H 0.8533
287 6P3 0.8530
288 CCD 0.8525
Ligand no: 2; Ligand: 650; Similar ligands found: 353
No: Ligand Similarity coefficient
1 7BC 0.9865
2 OOG 0.9628
3 AG2 0.9618
4 GUA 0.9594
5 5XA 0.9547
6 URP 0.9539
7 BHH 0.9505
8 KQY 0.9457
9 ACA 0.9451
10 M1T 0.9450
11 HPN 0.9438
12 0L1 0.9426
13 OEG 0.9419
14 N6C 0.9414
15 O45 0.9410
16 AKG 0.9407
17 3OL 0.9403
18 SHV 0.9389
19 UN1 0.9373
20 DIR 0.9354
21 AHN 0.9345
22 9YT 0.9345
23 3YP 0.9330
24 DZA 0.9329
25 2HG 0.9326
26 OGA 0.9321
27 GLU 0.9319
28 URO 0.9312
29 MHN 0.9311
30 FOM 0.9300
31 ENW 0.9289
32 PG3 0.9287
33 S2G 0.9281
34 GLN 0.9275
35 HC4 0.9271
36 DHM 0.9271
37 OKG 0.9267
38 7OD 0.9260
39 CHH 0.9254
40 6NA 0.9250
41 KMH 0.9249
42 EOU 0.9246
43 64Z 0.9245
44 XOG 0.9238
45 HTX 0.9237
46 PO6 0.9234
47 DAV 0.9233
48 6XA 0.9232
49 NTU 0.9230
50 SHO 0.9214
51 3S5 0.9208
52 DLY 0.9202
53 P81 0.9186
54 XIZ 0.9184
55 IP8 0.9175
56 NF3 0.9174
57 NSD 0.9173
58 HCI 0.9172
59 RTK 0.9165
60 CCE 0.9164
61 ACH 0.9164
62 LYN 0.9157
63 8SZ 0.9156
64 CCD 0.9147
65 S8V 0.9144
66 ZGL 0.9140
67 DGL 0.9137
68 NM3 0.9137
69 NM2 0.9137
70 R9M 0.9132
71 MEQ 0.9125
72 TCA 0.9121
73 ARG 0.9112
74 PG0 0.9111
75 4LR 0.9111
76 AE3 0.9109
77 GPJ 0.9107
78 OCA 0.9107
79 NMH 0.9103
80 7C3 0.9101
81 TIU 0.9100
82 AT3 0.9098
83 MHO 0.9097
84 LYS 0.9096
85 E4P 0.9095
86 9GB 0.9090
87 ENV 0.9090
88 CXP 0.9087
89 NLE 0.9086
90 HE4 0.9082
91 KPA 0.9081
92 3HG 0.9077
93 Q9Z 0.9076
94 BHU 0.9075
95 2IT 0.9074
96 ONL 0.9071
97 GPF 0.9070
98 DGN 0.9067
99 PPY 0.9057
100 DE5 0.9057
101 4TB 0.9056
102 LVD 0.9056
103 AOT 0.9053
104 5XB 0.9048
105 J9N 0.9047
106 16D 0.9046
107 2JJ 0.9044
108 7MW 0.9039
109 11C 0.9038
110 PPT 0.9036
111 A5E 0.9034
112 AHC 0.9034
113 011 0.9033
114 OCT 0.9024
115 MLZ 0.9019
116 CPZ 0.9018
117 N9J 0.9015
118 TIH 0.9015
119 GGB 0.9014
120 CCU 0.9011
121 DXP 0.9009
122 NNH 0.9005
123 2FM 0.9003
124 3OM 0.9001
125 152 0.8993
126 MSL 0.8990
127 GVY 0.8989
128 TYE 0.8987
129 OC9 0.8987
130 LTL 0.8986
131 HMS 0.8985
132 SME 0.8985
133 HL5 0.8983
134 9J3 0.8983
135 S0W 0.8983
136 HBU 0.8981
137 9ON 0.8980
138 SIN 0.8979
139 5LA 0.8978
140 SNU 0.8976
141 NWH 0.8975
142 MET 0.8975
143 MSR 0.8971
144 ONH 0.8967
145 OYA 0.8960
146 6JN 0.8959
147 3LR 0.8958
148 HIS 0.8956
149 HHI 0.8956
150 HIC 0.8951
151 GVA 0.8950
152 PBA 0.8945
153 GLY GLY GLY 0.8941
154 GGL 0.8940
155 SD4 0.8937
156 FK8 0.8936
157 1X4 0.8936
158 X1R 0.8934
159 KTA 0.8934
160 3PG 0.8933
161 PC 0.8933
162 PHE 0.8933
163 MAH 0.8933
164 CYX 0.8932
165 HX4 0.8932
166 36Y 0.8932
167 SPD 0.8931
168 13P 0.8931
169 M45 0.8930
170 264 0.8929
171 DAR 0.8928
172 MUC 0.8927
173 GLY GLY 0.8923
174 OHJ 0.8922
175 HG3 0.8921
176 2FT 0.8920
177 5OY 0.8919
178 BHL BHL 0.8919
179 BHL 0.8919
180 ORN 0.8918
181 TZF 0.8917
182 LUQ 0.8915
183 GVM 0.8914
184 SEP 0.8912
185 G3P 0.8911
186 HGA 0.8910
187 HP6 0.8910
188 C1M 0.8908
189 G3H 0.8906
190 HPV 0.8904
191 MF3 0.8900
192 PBN 0.8894
193 SLZ 0.8888
194 NFA 0.8887
195 F98 0.8886
196 M6H 0.8882
197 9X6 0.8880
198 F4K 0.8878
199 BNF 0.8875
200 8EW 0.8874
201 HPP 0.8874
202 P7Y 0.8872
203 SSC 0.8872
204 M3P 0.8868
205 DHI 0.8863
206 F4E 0.8858
207 K7M 0.8856
208 M4T 0.8853
209 VKC 0.8851
210 DYT 0.8850
211 TYR 0.8850
212 SOL 0.8849
213 TEG 0.8847
214 92G 0.8844
215 CUW 0.8839
216 4TP 0.8834
217 49F 0.8833
218 K6V 0.8832
219 PML 0.8831
220 PGH 0.8830
221 4WL 0.8829
222 J0Z 0.8825
223 TYC 0.8825
224 DEZ 0.8824
225 HFA 0.8823
226 2QC 0.8821
227 IXW 0.8820
228 ESX 0.8820
229 8GL 0.8818
230 HXY 0.8816
231 GB5 0.8815
232 TYL 0.8815
233 API 0.8811
234 BNL 0.8806
235 RLG 0.8806
236 3H2 0.8805
237 SSB 0.8801
238 ANN 0.8798
239 0NX 0.8798
240 492 0.8797
241 XYH 0.8797
242 MPV 0.8790
243 C82 0.8788
244 OSE 0.8785
245 4LW 0.8783
246 MEV 0.8783
247 P80 0.8781
248 MTL 0.8781
249 GP9 0.8780
250 7UC 0.8778
251 KMT 0.8772
252 DXG 0.8771
253 HSO 0.8769
254 1GP 0.8769
255 5OO 0.8769
256 BPW 0.8767
257 KPC 0.8767
258 DQY 0.8763
259 MSE 0.8763
260 4LV 0.8763
261 HE2 0.8760
262 KDG 0.8760
263 TZP 0.8759
264 XRG 0.8755
265 ESP 0.8752
266 SHI 0.8749
267 NSB 0.8748
268 RBL 0.8744
269 ILO 0.8736
270 0A9 0.8735
271 GLR 0.8732
272 7VP 0.8731
273 268 0.8730
274 MZT 0.8730
275 4ZA 0.8724
276 1SH 0.8723
277 ENO 0.8720
278 4XF 0.8718
279 I3E 0.8717
280 ALA ALA 0.8715
281 GO2 0.8714
282 DPN 0.8714
283 YZM 0.8709
284 3ZB 0.8706
285 LQ2 0.8706
286 FXY 0.8705
287 IWT 0.8704
288 PRA 0.8702
289 CIR 0.8701
290 JX7 0.8701
291 KNA 0.8699
292 AL0 0.8695
293 BL0 0.8692
294 HDH 0.8690
295 1PS 0.8686
296 XCG 0.8686
297 Z70 0.8682
298 80G 0.8679
299 2HC 0.8675
300 S2P 0.8672
301 E79 0.8668
302 BZ2 0.8667
303 HL4 0.8667
304 SZ7 0.8666
305 N4B 0.8666
306 R2P 0.8664
307 HPL 0.8663
308 PIM 0.8662
309 RP3 0.8659
310 FZM 0.8659
311 YPN 0.8650
312 2FX 0.8649
313 PSJ 0.8647
314 DTY 0.8646
315 NYL 0.8644
316 FIX 0.8644
317 2CO 0.8642
318 RJY 0.8641
319 4P5 0.8640
320 AJ3 0.8638
321 UNJ 0.8636
322 KLS 0.8635
323 ZZU 0.8633
324 F90 0.8629
325 TMG 0.8626
326 4BF 0.8626
327 RNO 0.8624
328 SOR 0.8623
329 XUL 0.8618
330 1F1 0.8617
331 ALE 0.8613
332 TAG 0.8613
333 B40 0.8610
334 ODI 0.8606
335 PNZ 0.8605
336 GNW 0.8605
337 SNO 0.8603
338 258 0.8600
339 FUM 0.8599
340 DHC 0.8599
341 LLH 0.8593
342 O8Y 0.8592
343 K6H 0.8591
344 K34 0.8578
345 BRH 0.8577
346 3GZ 0.8577
347 PSE 0.8570
348 AMS 0.8568
349 129 0.8554
350 PHU 0.8553
351 JFM 0.8546
352 GLO 0.8546
353 MED 0.8544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HSS; Ligand: 64Z; 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: 5hss.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5HSS; Ligand: 650; 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: 5hss.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5HSS; Ligand: 650; 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: 5hss.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5HSS; Ligand: 64Z; 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: 5hss.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5HSS; Ligand: 64Z; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5hss.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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