Receptor
PDB id Resolution Class Description Source Keywords
1UMP 2.13 Å EC: 5.4.99.17 GEOMETRY OF TRITERPENE CONVERSION TO PENTACARBOCYCLIC HOPENE ALICYCLOBACILLUS ACIDOCALDARIUS ISOMERASE TRITERPENE CYCLASE CHOLESTEROL BIOSYNTHESIS OXIDOSQUALENE CYCLASE MONOTOPIC MEMBRANE PROTEIN
Ref.: CONVERSION OF SQUALENE TO THE PENTACARBOCYCLIC HOPENE CHEM.BIOL. V. 11 121 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C8E A:1629;
B:1629;
B:1630;
C:1629;
C:1630;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
306.438 C16 H34 O5 CCCCC...
SQA A:1630;
B:1631;
C:1631;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
413.722 C29 H51 N CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UMP 2.13 Å EC: 5.4.99.17 GEOMETRY OF TRITERPENE CONVERSION TO PENTACARBOCYCLIC HOPENE ALICYCLOBACILLUS ACIDOCALDARIUS ISOMERASE TRITERPENE CYCLASE CHOLESTEROL BIOSYNTHESIS OXIDOSQUALENE CYCLASE MONOTOPIC MEMBRANE PROTEIN
Ref.: CONVERSION OF SQUALENE TO THE PENTACARBOCYCLIC HOPENE CHEM.BIOL. V. 11 121 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UMP - SQA C29 H51 N CC(=CCC/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 1UMP - SQA C29 H51 N CC(=CCC/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 1UMP - SQA C29 H51 N CC(=CCC/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SQA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SQA 1 1
2 SQL 0.675676 0.607143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UMP; Ligand: SQA; Similar sites found: 6
This union binding pocket(no: 1) in the query (biounit: 1ump.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NSA BEN 0.01728 0.41313 2.27848
2 4CNO 9PY 0.02405 0.4107 2.38095
3 2REG CHT 0.01542 0.4131 5.36913
4 5HSS 650 0.01639 0.4151 7.27763
5 2C91 TLA 0.04575 0.40102 11.5385
6 1W6K LAN 0.0000004232 0.57089 43.8986
Pocket No.: 2; Query (leader) PDB : 1UMP; Ligand: SQA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ump.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1UMP; Ligand: SQA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1ump.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1UMP; Ligand: SQA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1ump.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1UMP; Ligand: SQA; Similar sites found: 212
This union binding pocket(no: 5) in the query (biounit: 1ump.bio3) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.04164 0.42272 None
2 1UO4 PIH 0.036 0.41876 None
3 3Q9T FAY 0.0004241 0.42529 0.866551
4 4M51 BEZ 0.003924 0.45389 1.17096
5 4B9E FAH 0.03527 0.40111 1.3289
6 4RJK PYR 0.001798 0.49991 1.40105
7 1I2B USQ 0.002399 0.41497 1.42631
8 1I2B NAD 0.002399 0.41497 1.42631
9 1I2B UPG 0.002399 0.41497 1.42631
10 1ZED PNP 0.006411 0.43655 1.44628
11 1DLJ UGA 0.003685 0.4054 1.49254
12 1DLJ NAI 0.004642 0.40202 1.49254
13 3L24 GOA 0.01081 0.43918 1.54739
14 2GWD GLU 0.00152 0.44037 1.55902
15 2ZJ5 ADP 0.003485 0.43636 1.58479
16 1L8N GCW 0.0008621 0.40549 1.58479
17 3V1V GST 0.0006178 0.43038 1.61663
18 3U1T MLI 0.003406 0.44961 1.61812
19 1C0I FAD 0.00008138 0.45684 1.65289
20 1C0I BE2 0.00008138 0.45684 1.65289
21 1YHM AHD 0.002377 0.44372 1.65746
22 4R33 SAH 0.0003943 0.41982 1.66667
23 4R33 TRP 0.0003943 0.41982 1.66667
24 2JFV FLC 0.01315 0.416 1.71821
25 4M5P MLA 0.006108 0.46042 1.7199
26 4M5P 23W 0.006155 0.44423 1.7199
27 1C7S CBS 0.001168 0.43438 1.74326
28 1WDA BAG 0.007846 0.41076 1.74326
29 1RZM PEP 0.003337 0.4315 1.77515
30 1RZM E4P 0.01849 0.4146 1.77515
31 4C2G ALA ALA ALA ALA 0.006459 0.41428 1.79372
32 1CKM GTP 0.002436 0.4014 1.81818
33 3ZUY TCH 0.007328 0.40746 1.85759
34 3WE0 FAD 0.0007676 0.4225 1.89655
35 3PC3 P1T 0.001744 0.40269 1.89753
36 2XCG XCG 0.0001642 0.42721 1.92308
37 3F3E LEU 0.0004122 0.42446 1.92678
38 2XVE FAD 0.008206 0.40091 1.93966
39 3CQD ATP 0.0007526 0.41608 1.94175
40 3MTW M3R 0.001009 0.42719 1.98511
41 3I0O ADP 0.004891 0.41454 2.0649
42 3LTW HLZ 0.01604 0.41201 2.14286
43 1Q0H NDP 0.001008 0.42251 2.21675
44 1Q0H FOM 0.0031 0.40441 2.21675
45 2VAR KDG 0.002038 0.42494 2.23642
46 2VAR KDF 0.002814 0.41946 2.23642
47 2VAR AMP 0.005322 0.41306 2.23642
48 3GTD MLI 0.01347 0.4103 2.28216
49 2IZ1 ATR 0.003525 0.44226 2.32068
50 4OB6 S2T 0.001675 0.41907 2.34604
51 4HA6 FAD 0.003409 0.40118 2.3622
52 1QS8 IVA VAL VAL STA ALA STA 0.002828 0.40284 2.43161
53 3DG6 MUC 0.003945 0.40941 2.45232
54 1P1M MET 0.0009671 0.40748 2.46305
55 3R51 MMA 0.04075 0.40926 2.5
56 3P3N AKG 0.009267 0.42299 2.5788
57 3TFC PEP 0.004272 0.4269 2.5974
58 3QV9 QV7 0.02161 0.40114 2.60521
59 3OND NAD 0.0003526 0.43775 2.66393
60 3OND ADN 0.0003526 0.43775 2.66393
61 4N7C AEF 0.002593 0.45525 2.84091
62 1WGC SIA GAL BGC 0.01495 0.43947 2.92398
63 2CKM AA7 0.0007924 0.41992 2.94659
64 4Q0A 4OA 0.001121 0.41689 2.98013
65 2VQ5 HBA 0.005909 0.43824 2.98507
66 2VQ5 LDP 0.01361 0.43401 2.98507
67 2YIV YIV 0.004284 0.45201 3.01109
68 1H16 PYR 0.008267 0.43789 3.01109
69 1H16 DTL 0.04365 0.40769 3.01109
70 2PP3 LGT 0.002134 0.41955 3.01508
71 3NFZ 3NF 0.007246 0.40339 3.0581
72 4NAO AKG 0.01932 0.41368 3.06748
73 2Q1A 2KT 0.01135 0.41894 3.07167
74 1GJW GLC 0.007024 0.43467 3.16957
75 1GJW MAL 0.001666 0.43337 3.16957
76 1JH7 UVC 0.01353 0.41021 3.1746
77 4CCO OGA 0.01042 0.41028 3.21199
78 3SQG COM 0.001765 0.48937 3.22581
79 2IYG FMN 0.007498 0.40281 3.22581
80 3MAG 3MA 0.003707 0.47207 3.25733
81 1SS4 GSH 0.0004378 0.5357 3.26797
82 1SS4 CIT 0.006376 0.50227 3.26797
83 1O68 KIV 0.01417 0.40452 3.27273
84 2VKL MLT 0.04544 0.41322 3.33333
85 3BK2 U5P 0.006476 0.4053 3.38078
86 4KCT PYR 0.006785 0.41338 3.40681
87 4LHM AZZ 0.0171 0.40569 3.40909
88 1F5F DHT 0.00136 0.41808 3.41463
89 4RPM HXC 0.02653 0.43391 3.44828
90 3TKA CTN 0.004886 0.47041 3.45821
91 2JAR UMP 0.001399 0.41353 3.5
92 2OFE NAG 0.01079 0.41994 3.52113
93 1Y42 TYR 0.003965 0.42829 3.57143
94 1EYE PMM 0.004833 0.41028 3.57143
95 4JCA CIT 0.02794 0.42476 3.59281
96 4PLG OXM 0.001252 0.40899 3.59281
97 4PLG NAI 0.001252 0.40899 3.59281
98 1PEA ACM 0.006979 0.44153 3.63636
99 1QO0 BMD 0.007734 0.4266 3.63636
100 4O8A 2OP 0.01528 0.43142 3.64501
101 4LIT AKG 0.003851 0.43444 3.6855
102 4JP3 CIT 0.004794 0.41041 3.76569
103 3GM5 CIT 0.0009284 0.4688 3.77358
104 2QCX PF1 0.004953 0.42959 3.80228
105 1Z44 NPO 0.02086 0.43985 3.80349
106 4WBD ADP 0.007551 0.43317 3.8817
107 4WBD CIT 0.01559 0.42424 3.8817
108 2VHJ ADP 0.0009676 0.41507 3.92749
109 2Q8H TF4 0.04981 0.40468 3.9312
110 1GU3 BGC BGC BGC BGC BGC 0.01188 0.40783 4.02685
111 3DER ALA LYS 0.001717 0.40292 4.05797
112 3GJB AKG 0.003059 0.42776 4.07523
113 4F8L GAL 0.001595 0.50283 4.13793
114 1A27 EST 0.003824 0.40583 4.15225
115 2W3L DRO 0.007657 0.4469 4.16667
116 3CF6 SP1 0.005177 0.40097 4.19162
117 2IXB A2G 0.001756 0.40542 4.27928
118 2IXB NAD 0.0009272 0.40542 4.27928
119 2CSN CKI 0.0004993 0.40584 4.3771
120 4NE2 SH2 0.001614 0.40309 4.49102
121 9LDT OXM 0.008468 0.45278 4.51807
122 1SQ5 PAU 0.01237 0.40707 4.54545
123 1SQ5 ADP 0.006812 0.40444 4.54545
124 1UF5 CDT 0.01007 0.40189 4.62046
125 2QLX RM4 0.02256 0.41046 4.62963
126 1E7S NAP 0.001386 0.40135 4.6729
127 2HFK E4H 0.006577 0.41886 4.70219
128 4EXO PYR 0.04702 0.40025 4.79452
129 2OWZ CIT 0.01655 0.41139 4.81928
130 2Q8M AMP 0.00726 0.40336 4.81928
131 3E81 SLB 0.004913 0.42975 4.87805
132 4J7H TLO 0.0009093 0.42007 4.88323
133 4J7H TRH 0.001519 0.40839 4.88323
134 1Y2W NAG 0.02331 0.40451 4.92958
135 2ZJF BSU 0.005828 0.41147 4.97238
136 1OAA OAA 0.001695 0.41118 5.01931
137 4OYA 1VE 0.02035 0.40231 5.10638
138 1Q11 TYE 0.005649 0.42169 5.10753
139 2BO4 FLC 0.009126 0.42925 5.28967
140 1XX4 BAM 0.008743 0.44394 5.36398
141 3F81 STT 0.03746 0.41117 5.46448
142 1EP2 ORO 0.001307 0.40475 5.46624
143 2F01 BTQ 0.009195 0.40111 5.51181
144 3QDY CBS 0.004646 0.4432 5.59441
145 3QDY A2G GAL 0.01816 0.42094 5.59441
146 3BY8 MLT 0.001723 0.46368 5.6338
147 1M5B BN1 0.00395 0.40909 5.70342
148 1NHZ 486 0.0008674 0.40901 5.71429
149 1ZZ7 S0H 0.009154 0.41269 6.06061
150 1XIU REA 0.002329 0.40969 6.08696
151 1ECM TSA 0.00158 0.43967 6.42202
152 1C1L GAL BGC 0.006571 0.43604 6.56934
153 1UCN ADP 0.005772 0.40313 6.57895
154 1DXY COI 0.02205 0.42316 6.60661
155 3MD0 GDP 0.005368 0.41762 6.76056
156 2V5E SCR 0.007424 0.45586 6.93069
157 1TDF NAP 0.004408 0.41546 6.96203
158 1TDF FAD 0.002382 0.40913 6.96203
159 3NNF AKG 0.004151 0.439 6.97674
160 3SCH TB6 0.01433 0.41427 7.07071
161 1F1V DHY 0.0001218 0.48581 7.12074
162 1JN2 SFP 0.0008337 0.53078 7.173
163 2YDW WSH 0.006011 0.41093 7.18954
164 1Y9Q MED 0.009481 0.42253 7.29167
165 1H8G CHT 0.0228 0.43765 7.36842
166 4W6Z ETF 0.0006017 0.50369 7.4928
167 4K30 NLG 0.002659 0.43572 7.5
168 3UEC ALA ARG TPO LYS 0.009981 0.42739 7.53425
169 1BTN I3P 0.0128 0.45201 7.54717
170 3KJQ B94 0.006715 0.40469 7.92683
171 2F2U M77 0.009969 0.40206 8.20895
172 4DN8 BMA 0.007003 0.42858 8.33333
173 1Q6O LG6 0.002805 0.4108 8.33333
174 2GJ3 FAD 0.007046 0.41052 8.33333
175 1KTC NGA 0.002433 0.43738 8.39506
176 1O9U ADZ 0.007611 0.44704 8.57143
177 1TUV VK3 0.004988 0.45649 8.77193
178 1ZS6 ADP 0.00224 0.43338 8.87574
179 3ZPG 5GP 0.04838 0.40534 8.90052
180 1T26 NAI 0.01028 0.41159 9.00621
181 1T26 GBD 0.01028 0.41159 9.00621
182 1EB9 HBA 0.005152 0.40919 9.16031
183 2ZSC BTN 0.003169 0.41302 9.21986
184 1QF5 GDP 0.004137 0.40201 9.28074
185 1QF5 RPL 0.004137 0.40201 9.28074
186 3O2K DST 0.01292 0.40625 9.2827
187 2VDJ HSE 0.005607 0.44623 9.30233
188 1Y75 NAG 0.008448 0.40942 9.32203
189 1ULE GLA GAL NAG 0.004911 0.44908 9.33333
190 2BOI MFU 0.01759 0.40047 9.73451
191 3PMD 11A 0.00152 0.43498 10.4575
192 3DGB MUC 0.001002 0.43698 10.4712
193 1YOA FMN 0.004081 0.47987 10.6918
194 1SJW NGV 0.001445 0.42144 11.1111
195 4G28 0W8 0.009637 0.40704 11.4094
196 2ORV 4TA 0.0006643 0.40552 11.5385
197 2JBH 5GP 0.007126 0.4125 11.5556
198 4G4S LDZ 0.002976 0.40586 11.6279
199 1Y7P RIP 0.008373 0.43762 12.1076
200 1NU4 MLA 0.001107 0.50024 13.4021
201 3S9K CIT 0.006381 0.47871 13.5593
202 1YRX FMN 0.002788 0.4109 14.0496
203 2WGC SIA GAL BGC 0.04384 0.42143 14.6199
204 1G8S MET 0.002793 0.44689 14.7826
205 2BZ1 TAU 0.001365 0.50664 15.3061
206 3CEV ARG 0.0084 0.40953 15.7191
207 3SJ0 DXC 0.0293 0.405 16.9014
208 2FYU FDN 0.0006071 0.4262 17.7419
209 3EW2 BTN 0.01118 0.40436 17.7778
210 4F4S EFO 0.002748 0.43511 19.7368
211 1T0S BML 0.0008718 0.48613 20.9302
212 1QH9 LAC 0.02114 0.40647 27.1552
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