Receptor
PDB id Resolution Class Description Source Keywords
4OMJ 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SPF BOUND TO 2,3-OXIDOSQUALENE HOMO SAPIENS CHOLESTEROL SYNTHESIS SQUALENE 23-OXIDOSQUALENE SEC14-LITRIO DOMAIN HYDROPHOBIC LIGAND TRANSPORTER TRANSPORT PROT
Ref.: STRUCTURAL INSIGHTS ON CHOLESTEROL ENDOSYNTHESIS: B SQUALENE AND 2,3-OXIDOSQUALENE TO SUPERNATANT PROTE FACTOR. J.STRUCT.BIOL. V. 190 261 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:301;
A:301;
B:302;
A:303;
B:304;
A:302;
B:303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
2TX B:308;
A:310;
Valid;
Valid;
none;
none;
Kd = 5.44 uM
426.717 C30 H50 O CC(=C...
CL A:307;
A:304;
A:308;
B:305;
B:306;
A:309;
A:305;
A:306;
B:307;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OMJ 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SPF BOUND TO 2,3-OXIDOSQUALENE HOMO SAPIENS CHOLESTEROL SYNTHESIS SQUALENE 23-OXIDOSQUALENE SEC14-LITRIO DOMAIN HYDROPHOBIC LIGAND TRANSPORTER TRANSPORT PROT
Ref.: STRUCTURAL INSIGHTS ON CHOLESTEROL ENDOSYNTHESIS: B SQUALENE AND 2,3-OXIDOSQUALENE TO SUPERNATANT PROTE FACTOR. J.STRUCT.BIOL. V. 190 261 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4OMJ Kd = 5.44 uM 2TX C30 H50 O CC(=CCC/C(....
2 4OMK Kd = 40.1 uM SQL C30 H50 CC(=CCC/C(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4OMJ Kd = 5.44 uM 2TX C30 H50 O CC(=CCC/C(....
2 4OMK Kd = 40.1 uM SQL C30 H50 CC(=CCC/C(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4OMJ Kd = 5.44 uM 2TX C30 H50 O CC(=CCC/C(....
2 4OMK Kd = 40.1 uM SQL C30 H50 CC(=CCC/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2TX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2TX 1 1
2 JH3 0.553571 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OMJ; Ligand: 2TX; Similar sites found: 174
This union binding pocket(no: 1) in the query (biounit: 4omj.bio2) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ARC ARA 0.004979 0.44977 None
2 4WG0 CHD 0.01129 0.43251 None
3 3KYQ DPV 0.0458 0.40293 None
4 2GBB CIT 0.03866 0.40307 1.28205
5 1XIM XYL 0.004604 0.44675 1.43885
6 4CME KTZ 0.03321 0.40286 1.43885
7 2GC0 PAN 0.0111 0.41238 1.59574
8 5UGW GSH 0.002183 0.46785 1.71429
9 5U9J GER 0.03244 0.40711 1.77515
10 2OVW CBI 0.03009 0.41286 1.79856
11 5SXS NIZ 0.03538 0.40889 1.79856
12 5H9Q TD2 0.04339 0.40341 1.93548
13 1S14 NOV 0.04595 0.40286 2.06186
14 5EE7 5MV 0.03354 0.41428 2.15827
15 4C01 QY9 0.03916 0.40449 2.15827
16 2YFB SIN 0.007345 0.42621 2.32558
17 1DMY AZM 0.02388 0.41413 2.41935
18 4RFR RHN 0.00872 0.41392 2.46305
19 3TDC 0EU 0.003023 0.46855 2.51799
20 2HHP FLC 0.001091 0.45843 2.51799
21 4GYI ADP 0.007612 0.43139 2.51799
22 3G58 988 0.01825 0.41623 2.51799
23 1OIJ AKG 0.0366 0.40223 2.51799
24 2A3I C0R 0.01077 0.40362 2.7668
25 2R5V HHH 0.002969 0.45173 2.8777
26 3K4Z CBI 0.01888 0.41559 2.8777
27 4YVN EBS 0.04151 0.40682 2.8777
28 5KO1 6UY 0.01852 0.40517 2.8777
29 3PQB VGP 0.01158 0.40224 2.8777
30 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.04722 0.40639 2.92887
31 3EW2 BTN 0.004239 0.44858 2.96296
32 4YGF AZM 0.01467 0.40357 2.99145
33 5K53 STE 0.006817 0.4155 3.05344
34 3ZJQ NCA 0.02419 0.41777 3.07692
35 3RE4 TO1 0.02057 0.40299 3.10078
36 2H92 C5P 0.01023 0.42114 3.19635
37 5FYR INS 0.007029 0.45307 3.23741
38 4OKD GLC GLC GLC 0.02733 0.42041 3.23741
39 4HBM 0Y7 0.02606 0.40127 3.33333
40 1XZ3 ICF 0.01159 0.43013 3.44828
41 4I90 CHT 0.009738 0.43627 3.59712
42 2WW2 SWA 0.02555 0.42532 3.59712
43 1SDW IYT 0.01918 0.41136 3.59712
44 3FW9 SLX 0.0116 0.40825 3.59712
45 1VJ7 GDP 0.04522 0.40323 3.59712
46 2VEG PMM 0.03895 0.4029 3.59712
47 4JH6 FCN 0.01379 0.42665 3.62319
48 5EY0 GTP 0.01352 0.4229 3.64964
49 1VYF OLA 0.007205 0.40543 3.7037
50 5TV6 PML 0.0375 0.40378 3.75
51 3TL1 JRO 0.009716 0.43929 3.77358
52 1ZEI CRS 0.03935 0.40653 3.77358
53 1OGX EQU 0.0007836 0.47535 3.81679
54 5VRH OLB 0.01699 0.42958 3.95683
55 4N14 WR7 0.02887 0.4211 3.95683
56 1Q79 3AT 0.0171 0.41385 3.95683
57 2JCB ADP 0.02058 0.41355 4
58 4OAS 2SW 0.009627 0.42243 4.16667
59 2GQS C2R 0.0179 0.40928 4.21941
60 1HV6 MAW MAV GCU 0.01244 0.42237 4.31655
61 3B99 U51 0.02909 0.40582 4.31655
62 1TMX HGX 0.009753 0.40552 4.31655
63 4Z28 BTN 0.003817 0.45089 4.47761
64 4OCT AKG 0.01487 0.42078 4.5045
65 5T7I LAT NAG GAL 0.008018 0.44551 4.51613
66 5K52 OCD 0.005493 0.41647 4.5283
67 4JGP PYR 0.02999 0.41443 4.60829
68 3SHZ 5CO 0.01299 0.42379 4.67626
69 5L6G XYP 0.01648 0.41394 4.67626
70 3T50 FMN 0.007462 0.41701 4.6875
71 1J3R 6PG 0.005754 0.44182 4.73684
72 4DOO DAO 0.01967 0.40074 4.87805
73 2AGC DAO 0.01546 0.42405 4.93827
74 5DXG EST 0.003231 0.4499 4.98084
75 5DXE EST 0.005421 0.43457 4.98084
76 5DX3 EST 0.01647 0.41467 4.98084
77 1TV5 N8E 0.008859 0.44702 5.03597
78 2HFK E4H 0.01302 0.43246 5.03597
79 5HYR EST 0.02468 0.40244 5.03876
80 2QA8 GEN 0.02664 0.40081 5.03876
81 4MG9 27K 0.01079 0.43684 5.09804
82 4TUZ 36J 0.007425 0.43193 5.09804
83 4MGA 27L 0.02353 0.41883 5.09804
84 4MGD 27N 0.02388 0.40314 5.09804
85 2A19 ANP 0.02199 0.41208 5.14286
86 3UUA 0CZ 0.001779 0.46776 5.17928
87 3UUD EST 0.003678 0.44276 5.17928
88 4TV1 36M 0.02736 0.41509 5.17928
89 2BP1 FLC 0.007368 0.45464 5.39568
90 1I0B PEL 0.006628 0.44215 5.39568
91 5J32 IPM 0.03016 0.41413 5.39568
92 1XMY ROL 0.02518 0.41292 5.39568
93 4AZI OAN 0.02405 0.41008 5.39568
94 5VZ0 2BA 0.03076 0.40833 5.39568
95 2PZI AXX 0.0292 0.40219 5.39568
96 5JSP DQY 0.01633 0.42798 5.47264
97 4UCC ZKW 0.02174 0.42504 5.5794
98 5VNF VAL THR SER VAL VAL 0.006351 0.44425 5.73248
99 5X7Q GLC GLC GLC GLC 0.0118 0.4345 5.7554
100 4YLZ LAT NAG GAL 0.0227 0.4226 5.88235
101 1EPB REA 0.0008713 0.46835 6.09756
102 3RGA LSB 0.0008655 0.46849 6.11511
103 3WXL ADP 0.009864 0.43347 6.11511
104 2HJ9 AI2 0.03813 0.40866 6.33484
105 5LX9 OLB 0.02454 0.40256 6.83453
106 3W9R A8S 0.004264 0.44391 6.87831
107 4X5S AZM 0.02734 0.41441 6.89655
108 4QM9 CYS 0.01484 0.43017 6.93642
109 2W3L DRO 0.005803 0.45414 6.94444
110 4JNJ BTN 0.008317 0.42552 6.95652
111 2WDQ CBE 0.04084 0.40477 7.19424
112 1SR9 KIV 0.04449 0.40393 7.19424
113 3U6W KIV 0.04423 0.40343 7.19424
114 3L1N PLM 0.02956 0.41327 7.2165
115 4ZGM 32M 0.0119 0.43684 7.37705
116 3OYW TDG 0.01003 0.43856 7.46269
117 3ZGJ RMN 0.01541 0.42854 7.55396
118 4UY1 TJM 0.02891 0.40241 7.63359
119 4P7X AKG 0.006071 0.4246 7.91367
120 4P7X YCP 0.006071 0.4246 7.91367
121 4D52 GIV 0.0416 0.40298 7.91367
122 5CJF 520 0.02907 0.40229 7.91367
123 2W9S TOP 0.03724 0.40776 8.07453
124 4URX FK1 0.003895 0.4604 8.10811
125 4ZU4 4TG 0.01345 0.41182 8.10811
126 2QL9 CIT 0.000812 0.50339 8.24742
127 3FAL REA 0.01465 0.41353 8.26446
128 3NMV PYV 0.01092 0.41614 8.27338
129 1DZK PRZ 0.005751 0.42941 8.28025
130 4URG C2E 0.01487 0.43133 8.38323
131 4AQ4 G3P 0.03404 0.40995 8.63309
132 4XDA RIB 0.01542 0.41998 8.99281
133 4A7W GTP 0.03094 0.42044 9.16667
134 4XCB AKG 0.002465 0.47116 9.1954
135 4QXB OGA 0.01273 0.42847 9.35252
136 1I06 TZL 0.04034 0.40594 9.44444
137 2JIG PD2 0.02383 0.41418 9.82143
138 1ZOY UQ1 0.03939 0.40671 9.92064
139 1YYE 196 0.02743 0.40018 10.0746
140 4RLT FSE 0.02222 0.40816 10.2041
141 2GTE VA 0.006737 0.40666 10.4839
142 1N5S ADL 0.01161 0.41487 10.7143
143 3QP8 HL0 0.004349 0.43518 10.8696
144 3OKI OKI 0.008342 0.41158 11.1588
145 2YJD YJD 0.003327 0.44071 11.25
146 4J26 EST 0.01325 0.41938 11.25
147 4J24 EST 0.01629 0.41491 11.25
148 5DXI TRE 0.0128 0.40948 11.5108
149 5F5N 5VD 0.03051 0.40124 11.5108
150 2YMZ LAT 0.02251 0.4017 11.5385
151 2Y69 CHD 0.04919 0.40136 11.6279
152 5HZ9 5M8 0.01595 0.40502 11.8519
153 4Q5H ANP 0.0177 0.4029 12.069
154 5CHR 4NC 0.006657 0.45141 12.4088
155 4YSX E23 0.006362 0.44914 12.5899
156 3N7S 3N7 0.02812 0.4198 13.0435
157 3JU6 ANP 0.01995 0.4225 13.3094
158 4O4Z N2O 0.04681 0.41439 13.6364
159 4WVW SLT 0.002313 0.45295 13.8889
160 4LOC OXM 0.0291 0.41711 14.3885
161 4V2O CLQ 0.04004 0.40227 14.6341
162 5LWY OLB 0.02485 0.40229 15.9664
163 3PUR 2HG 0.03392 0.41107 16.187
164 3SAO NKN 0.002958 0.45653 16.25
165 3SDV 911 0.02531 0.4019 16.9065
166 4XCP PLM 0.01688 0.42937 17.0588
167 1BHX ASP PHE GLU GLU ILE 0.03508 0.40163 18.3673
168 3KDJ A8S 0.01249 0.40677 19.3069
169 1Q3A NGH 0.02498 0.4131 23.0303
170 5AIG VPR 0.03615 0.40096 27.2
171 3VMG 9CA 0.01837 0.41229 27.8261
172 3HX3 RET 0.0004212 0.4785 33.0935
173 1R5L VIV 0.0001447 0.47297 46.9466
174 3N9O OGA 0.01367 0.4277 47.0588
Pocket No.: 2; Query (leader) PDB : 4OMJ; Ligand: 2TX; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 4omj.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4X8D AVI 0.0461 0.41051 1.79856
2 3P9T TCL 0.03437 0.40098 2.28311
3 3RDO BTN 0.01664 0.40966 2.61438
4 4E2J MOF 0.004999 0.41701 2.8
5 5HCN DAO 0.01031 0.43671 3.06513
6 4H6B 10Y 0.02928 0.40834 3.58974
7 5MDH MAK 0.04713 0.40531 3.59712
8 3W54 RNB 0.01887 0.40044 3.59712
9 1K12 FUC 0.01419 0.41958 3.79747
10 5W0N UPU 0.009029 0.43978 5.39568
11 5HUA FK5 0.02181 0.41505 6.95652
12 2XIB DFU 0.009243 0.42207 7.91367
13 2Z77 NCA 0.04781 0.40083 9.35252
14 3RLF MAL 0.0414 0.4004 9.71223
15 2PSJ CEI 0.02297 0.41806 10.0719
16 5OCA 9QZ 0.00151 0.48514 10.084
17 1QFT HSM 0.01188 0.4132 11.4286
18 4GGZ BTN 0.0161 0.414 13.0435
19 1XQP 8HG 0.02365 0.40931 14.4531
20 4XBT 3ZQ 0.002528 0.44101 29.6774
21 4XBT FLC 0.002644 0.4401 29.6774
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