Receptor
PDB id Resolution Class Description Source Keywords
5VGS 1.9 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF LACHRYMATORY FACTOR SYNTHASE FROM ALLIU COMPLEX WITH CROTYL ALCOHOL ALLIUM CEPA LACHRYMATORY FACTOR ONION SULFENIC ACID CROTYL ALCOHOL I
Ref.: ENZYME THAT MAKES YOU CRY-CRYSTAL STRUCTURE OF LACH FACTOR SYNTHASE FROM ALLIUM CEPA. ACS CHEM. BIOL. V. 12 2296 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9A7 A:202;
 Valid;
 none;
 submit data
72.106 C4 H8 O C/C=C...
9A4 A:201;
 Valid;
 none;
 submit data
72.106 C4 H8 O C/C=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VGS 1.9 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF LACHRYMATORY FACTOR SYNTHASE FROM ALLIU COMPLEX WITH CROTYL ALCOHOL ALLIUM CEPA LACHRYMATORY FACTOR ONION SULFENIC ACID CROTYL ALCOHOL I
Ref.: ENZYME THAT MAKES YOU CRY-CRYSTAL STRUCTURE OF LACH FACTOR SYNTHASE FROM ALLIUM CEPA. ACS CHEM. BIOL. V. 12 2296 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 5VGS - 9A4 C4 H8 O C/C=CCO
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 5VGS - 9A4 C4 H8 O C/C=CCO
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 5VGS - 9A4 C4 H8 O C/C=CCO
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9A7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 9A7 1 1
2 9A4 1 1
Ligand no: 2; Ligand: 9A4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 9A7 1 1
2 9A4 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 9A7; Similar ligands found: 122
No: Ligand Similarity coefficient
1 3CL 1.0000
2 13D 1.0000
3 CRD 1.0000
4 PUT 0.9851
5 BBU 0.9818
6 0CL 0.9787
7 4HA 0.9753
8 XAP 0.9730
9 ETX 0.9710
10 PE9 0.9676
11 AML 0.9657
12 BXO 0.9544
13 OSM 0.9537
14 GOL 0.9505
15 7CL 0.9496
16 PXO 0.9495
17 BU4 0.9489
18 GXV 0.9485
19 BAL 0.9461
20 BRJ 0.9460
21 NBN 0.9444
22 5BR 0.9426
23 FAH 0.9420
24 F3V 0.9405
25 BMD 0.9398
26 MEU 0.9389
27 BUA 0.9376
28 MTG 0.9369
29 SAR 0.9367
30 GLY 0.9366
31 EGD 0.9364
32 PPI 0.9362
33 BUB 0.9358
34 SLP 0.9328
35 EDO 0.9327
36 3OH 0.9317
37 GLV 0.9316
38 3BB 0.9266
39 NOE 0.9255
40 HAE 0.9253
41 CYS 0.9239
42 DCE 0.9237
43 ITU 0.9236
44 BUQ 0.9222
45 3BR 0.9218
46 DSS 0.9212
47 ABA 0.9190
48 FW5 0.9186
49 GOA 0.9162
50 2HA 0.9154
51 AXO 0.9139
52 MSF 0.9117
53 P2D 0.9108
54 MMU 0.9090
55 3GR 0.9089
56 F50 0.9085
57 QPT 0.9085
58 AOA 0.9080
59 MLI 0.9049
60 ABU 0.9035
61 HE2 0.9025
62 DMG 0.9023
63 MLA 0.9023
64 LEA 0.9010
65 3HL 0.9009
66 NIE 0.8985
67 IVA 0.8979
68 AAE 0.8976
69 AKR 0.8973
70 ALA 0.8970
71 R3W 0.8963
72 D2P 0.8962
73 1SP 0.8955
74 SSN 0.8955
75 61G 0.8944
76 NMU 0.8930
77 OXL 0.8925
78 C5J 0.8919
79 A8C 0.8911
80 3HR 0.8910
81 J3K 0.8905
82 SGL 0.8892
83 1BP 0.8881
84 1KA 0.8872
85 MTD 0.8871
86 2A1 0.8860
87 ISU 0.8858
88 IPU 0.8855
89 MLM 0.8850
90 ATQ 0.8845
91 BXA 0.8827
92 HV2 0.8822
93 CP2 0.8812
94 PRI 0.8752
95 SIN 0.8751
96 2KT 0.8741
97 TSZ 0.8724
98 MZ0 0.8720
99 MGX 0.8713
100 BRP 0.8709
101 HVB 0.8698
102 NVI 0.8698
103 OXD 0.8688
104 SER 0.8685
105 ATO 0.8676
106 2HE 0.8672
107 BVC 0.8663
108 CHT 0.8662
109 O8Y 0.8649
110 TCV 0.8647
111 FJO 0.8645
112 VX 0.8643
113 TAU 0.8635
114 COM 0.8632
115 HVQ 0.8627
116 ETM 0.8626
117 DGY 0.8624
118 AGU 0.8621
119 1DH 0.8616
120 BVG 0.8615
121 EFS 0.8608
122 NHY 0.8591
Ligand no: 2; Ligand: 9A4; Similar ligands found: 188
No: Ligand Similarity coefficient
1 13D 1.0000
2 BBU 1.0000
3 3CL 1.0000
4 PXO 1.0000
5 0CL 0.9965
6 CRD 0.9862
7 GLY 0.9822
8 PPI 0.9663
9 ETX 0.9659
10 PUT 0.9618
11 F3V 0.9609
12 XAP 0.9604
13 BXO 0.9601
14 FAH 0.9596
15 4HA 0.9588
16 BU4 0.9585
17 GLV 0.9580
18 BRJ 0.9577
19 61G 0.9570
20 EDO 0.9562
21 GOA 0.9552
22 PYR 0.9544
23 CP2 0.9538
24 OSM 0.9538
25 2A1 0.9535
26 2A3 0.9533
27 GXV 0.9527
28 GOL 0.9527
29 NOE 0.9523
30 BAL 0.9520
31 J3K 0.9519
32 BUA 0.9513
33 SAR 0.9506
34 PE9 0.9503
35 DAL 0.9502
36 R3W 0.9479
37 AML 0.9478
38 F50 0.9477
39 ALA 0.9476
40 3GR 0.9465
41 AKR 0.9461
42 TSZ 0.9455
43 HVB 0.9454
44 2OP 0.9431
45 OXL 0.9423
46 NMU 0.9420
47 2HA 0.9417
48 AOA 0.9414
49 HAE 0.9414
50 3OH 0.9412
51 OXM 0.9411
52 ATO 0.9406
53 MEU 0.9406
54 LAC 0.9399
55 HGY 0.9395
56 BRP 0.9385
57 ALQ 0.9380
58 OXD 0.9371
59 D2P 0.9367
60 3BB 0.9361
61 ABA 0.9353
62 EGD 0.9334
63 BUB 0.9332
64 BXA 0.9328
65 NIE 0.9322
66 BUQ 0.9312
67 CYS 0.9296
68 SLP 0.9285
69 1BP 0.9283
70 BMD 0.9282
71 DCE 0.9281
72 ITU 0.9275
73 AGU 0.9267
74 NHY 0.9249
75 HBR 0.9225
76 MGX 0.9220
77 AXO 0.9209
78 FW5 0.9195
79 2RA 0.9191
80 MMU 0.9186
81 MTG 0.9180
82 GBL 0.9178
83 BAQ 0.9175
84 QPT 0.9173
85 ATQ 0.9164
86 NBN 0.9149
87 1CB 0.9149
88 3BR 0.9135
89 HBS 0.9132
90 TCV 0.9120
91 6SP 0.9111
92 NAK 0.9098
93 MLI 0.9090
94 PRI 0.9087
95 03W 0.9084
96 TF4 0.9073
97 BVC 0.9069
98 ISU 0.9067
99 NIS 0.9049
100 DGY 0.9048
101 DXX 0.9028
102 3MT 0.9020
103 SSN 0.9020
104 PYM 0.9010
105 SER 0.8993
106 3ZS 0.8993
107 MLA 0.8989
108 AMT 0.8989
109 3PY 0.8984
110 3HL 0.8981
111 C5J 0.8977
112 HUI 0.8973
113 MZY 0.8973
114 HIU 0.8972
115 CB0 0.8969
116 1SP 0.8963
117 HVQ 0.8962
118 1AC 0.8947
119 DSN 0.8945
120 2KT 0.8935
121 DMG 0.8931
122 BUO 0.8930
123 JZ6 0.8925
124 SMB 0.8922
125 ABU 0.8919
126 2MZ 0.8917
127 3HR 0.8912
128 4MZ 0.8909
129 DE2 0.8903
130 3TR 0.8899
131 MSF 0.8898
132 5KX 0.8896
133 BYZ 0.8891
134 1MZ 0.8886
135 BVG 0.8886
136 MLM 0.8879
137 39J 0.8879
138 MR3 0.8878
139 C2N 0.8875
140 MZ0 0.8875
141 ETF 0.8875
142 CHT 0.8873
143 SGL 0.8868
144 AF3 0.8863
145 TAN 0.8858
146 25T 0.8851
147 CEJ 0.8840
148 HOW 0.8837
149 IVA 0.8832
150 THR 0.8832
151 2AI 0.8830
152 CNH 0.8830
153 HV2 0.8828
154 IPH 0.8827
155 NVI 0.8820
156 DSS 0.8819
157 ES3 0.8810
158 KG7 0.8807
159 HAI 0.8803
160 AAE 0.8802
161 DCY 0.8799
162 2EZ 0.8795
163 1DH 0.8795
164 P2D 0.8794
165 5Y9 0.8788
166 CXL 0.8776
167 CYH 0.8776
168 PYZ 0.8775
169 A3B 0.8775
170 DBB 0.8775
171 24T 0.8761
172 HYN 0.8740
173 HSW 0.8728
174 XIX 0.8721
175 VSO 0.8720
176 7EX 0.8710
177 2IM 0.8698
178 8X3 0.8687
179 TAU 0.8680
180 L60 0.8672
181 XPO 0.8665
182 2HE 0.8655
183 93B 0.8649
184 ETM 0.8627
185 A2Q 0.8622
186 POA 0.8620
187 EFS 0.8617
188 TB0 0.8594
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VGS; Ligand: 9A7; 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: 5vgs.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5VGS; Ligand: 9A4; 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: 5vgs.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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