Receptor
PDB id Resolution Class Description Source Keywords
3WCA 2.24 Å EC: 2.5.1.21 THE COMPLEX STRUCTURE OF TCSQS WITH LIGAND, FSPP TRYPANOSOMA CRUZI ISOPRENOIDS DRUG DISCOVERY TRYPANOSOMA CRUZI SQUALENE SYNTFSPP TRANSFERASE
Ref.: SQUALENE SYNTHASE AS A TARGET FOR CHAGAS DISEASE THERAPEUTICS. PLOS PATHOG. V. 10 04114 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:502;
B:403;
B:402;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
FPS C:402;
B:401;
C:401;
A:501;
D:401;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
398.392 C15 H28 O6 P2 S CC(=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WCA 2.24 Å EC: 2.5.1.21 THE COMPLEX STRUCTURE OF TCSQS WITH LIGAND, FSPP TRYPANOSOMA CRUZI ISOPRENOIDS DRUG DISCOVERY TRYPANOSOMA CRUZI SQUALENE SYNTFSPP TRANSFERASE
Ref.: SQUALENE SYNTHASE AS A TARGET FOR CHAGAS DISEASE THERAPEUTICS. PLOS PATHOG. V. 10 04114 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3WCC - E5S C26 H31 N3 O3 CO[C@H]1CN....
2 3WCA - FPS C15 H28 O6 P2 S 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 3 families.
1 3WCC - E5S C26 H31 N3 O3 CO[C@H]1CN....
2 3WCA - FPS C15 H28 O6 P2 S CC(=CCC/C(....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3WCC - E5S C26 H31 N3 O3 CO[C@H]1CN....
2 3WCA - FPS C15 H28 O6 P2 S CC(=CCC/C(....
3 3WCF ic50 = 0.053 uM BH8 C15 H30 N2 O6 P2 CCCCCCCCCC....
4 1EZF - IN0 C30 H31 Cl N2 O7 CC(C)(C)CN....
5 3Q2Z - D9A C28 H33 Cl N2 O9 CC(C)(C)CN....
6 3ASX ic50 = 20 nM D99 C28 H34 Cl2 N2 O5 CC(C)(C)CN....
7 3WCH ic50 = 0.089 uM 8PH C15 H30 N2 O7 P2 CCCCCCCCCC....
8 3Q30 - D61 C36 H41 N O7 c1ccc2cc(c....
9 3V66 ic50 = 1.3 nM D3A C29 H31 Cl N2 O6 COc1cccc(c....
10 3WCM - ER4 C25 H30 N2 O3 COCCCOc1cc....
11 3WCJ - E5S C26 H31 N3 O3 CO[C@H]1CN....
12 3WCI ic50 = 0.27 uM BH5 C20 H40 N2 O7 P2 CCCCCCCCCC....
13 3WCL ic50 = 0.26 uM BH3 C20 H40 N2 O6 P2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FPS; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 GGS 1 1
2 FPS 1 1
3 GST 0.911111 0.975
4 AG8 0.701754 0.816327
5 6C7 0.5625 0.85
6 OTP 0.551724 0.860465
7 ZTP 0.551724 0.860465
8 GRG 0.551724 0.880952
9 VTP 0.551724 0.860465
10 FPP 0.551724 0.880952
11 DSL 0.54717 0.790698
12 FJP 0.54717 0.809524
13 0K3 0.54717 0.790698
14 GPP 0.482759 0.857143
15 FFF 0.476923 0.822222
16 FHP 0.473684 0.704545
17 FGG 0.469697 0.822222
18 FPF 0.454545 0.822222
19 2CF 0.454545 0.822222
20 MGM 0.449275 0.685185
21 3E9 0.441176 0.840909
22 FPQ 0.426471 0.734694
23 FII 0.41791 0.6
24 PS7 0.405063 0.804348
25 749 0.403509 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WCA; Ligand: FPS; Similar sites found: 120
This union binding pocket(no: 1) in the query (biounit: 3wca.bio3) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.005062 0.44907 None
2 1UO4 PIH 0.03121 0.4251 None
3 1MT1 AG2 0.04582 0.40534 None
4 4F4S EFO 0.03617 0.40509 None
5 4TV1 36M 0.01288 0.42905 1.59363
6 4BC5 5FX 0.02237 0.42017 1.64384
7 5CX6 CDP 0.03701 0.40731 1.64384
8 2WR1 NAG 0.001213 0.40053 1.91781
9 4F5Z BEZ 0.04284 0.40113 2.00669
10 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.03732 0.40046 2.04918
11 5DCH 1YO 0.004148 0.45811 2.08333
12 3SDV 911 0.01472 0.40979 2.19178
13 4RKK GLC GLC GLC GLC GLC GLC 0.01941 0.40397 2.19178
14 4V3I ASP LEU THR ARG PRO 0.03757 0.40959 2.33463
15 1I0B PEL 0.01026 0.4527 2.40964
16 4A38 BZS 0.04583 0.40254 2.46575
17 4GBD MCF 0.009436 0.4024 2.46575
18 4HBM 0Y7 0.005825 0.42528 2.5
19 1SBR VIB 0.03446 0.40622 2.5
20 3WJO IPE 0.03859 0.40185 2.67062
21 2QQD AG2 0.01532 0.42504 2.67857
22 1LQY BB2 0.008082 0.41502 2.71739
23 2FAH MLA 0.04106 0.40681 2.73973
24 2BP1 FLC 0.02743 0.41114 2.77778
25 4OIC A8S 0.00362 0.43499 2.89855
26 2HFU MEV 0.02 0.42054 3.01205
27 3SQP 3J8 0.03276 0.40907 3.0137
28 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.009926 0.44206 3.04348
29 3G58 988 0.008063 0.43057 3.14961
30 1J78 VDY 0.00434 0.44894 3.56164
31 2AEL SAZ 0.002286 0.43636 3.56164
32 1J78 OLA 0.004933 0.43309 3.56164
33 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.02927 0.41546 3.76569
34 3DTU DXC 0.03786 0.40735 3.81679
35 1N20 3AG 0.00609 0.40759 3.83562
36 4YSW URC 0.04435 0.40177 3.83562
37 3JRS A8S 0.002147 0.44565 3.84615
38 3KDJ A8S 0.004222 0.42436 3.9604
39 1AUA BOG 0.03421 0.40639 4.05405
40 3BPX SAL 0.04027 0.40277 4.05405
41 1M2Z DEX 0.008939 0.40647 4.28016
42 4P6X HCY 0.007575 0.40965 4.31373
43 1BWO LPC 0.01439 0.40031 4.44444
44 3AQT RCO 0.04659 0.40375 4.4898
45 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.03104 0.40465 4.59016
46 1CZA ADP 0.02306 0.41949 4.90731
47 4R29 SAM 0.02972 0.40565 4.91071
48 5FPN KYD 0.01477 0.44203 4.93151
49 4Q86 AMP 0.0216 0.40173 4.93151
50 5V4R MGT 0.006025 0.45459 4.93827
51 2YJD YJD 0.01824 0.4019 5
52 2JC9 ADN 0.007938 0.4402 5.20548
53 4XCP PLM 0.04323 0.40026 5.29412
54 5EY0 GTP 0.01141 0.42296 5.47445
55 4IP7 FLC 0.02458 0.41409 5.47945
56 2Z9I GLY ALA THR VAL 0.03791 0.40937 5.55556
57 5EW0 3C7 0.03874 0.40349 5.55556
58 5JO1 6LM 0.00522 0.4168 5.67164
59 4ZGM 32M 0.01605 0.43123 5.7377
60 3O01 DXC 0.002879 0.45662 5.84416
61 5LX9 OLB 0.01905 0.40437 5.86319
62 3KO0 TFP 0.01752 0.42636 5.94059
63 3R9V DXC 0.003314 0.41155 5.94406
64 4AIG FLX 0.0319 0.40031 5.97015
65 3TDC 0EU 0.01908 0.45055 6.0274
66 2YIV YIV 0.03554 0.41874 6.0274
67 1ZGA HMK 0.02142 0.4054 6.0274
68 2P4S DIH 0.02234 0.4045 6.0274
69 4UMJ BFQ 0.03717 0.40375 6.41892
70 1XX4 BAM 0.03783 0.42089 6.51341
71 3RLF MAL 0.02724 0.40762 6.57534
72 1ZPD CIT 0.04058 0.40818 6.84932
73 1XZ3 ICF 0.004046 0.47488 6.89655
74 4FBL SPD 0.02392 0.41057 7.11744
75 3W68 VIV 0.01012 0.40409 7.14286
76 4DS8 A8S 0.003903 0.43754 7.17703
77 3L1N PLM 0.009336 0.43647 7.2165
78 4I90 CHT 0.04815 0.40199 7.26073
79 3ZQE DXC 0.04214 0.40635 7.54098
80 4UCC ZKW 0.03254 0.40905 7.72532
81 3TL1 JRO 0.01672 0.42302 8.1761
82 4W4S B29 0.00911 0.40015 8.33333
83 3G3N TC8 0.01957 0.41819 8.49057
84 5UGW GSH 0.001967 0.44514 8.57143
85 2IDO TMP 0.01105 0.43728 8.60215
86 5V3Y 5V8 0.009138 0.42783 8.74126
87 4DR9 BB2 0.01899 0.40108 8.76712
88 1KC7 PPR 0.03768 0.40049 9.0411
89 3E3U NVC 0.01434 0.41034 9.13706
90 4QEK GLC 0.01405 0.42782 9.63455
91 2UZH IPE 0.04359 0.40064 9.69697
92 3HP9 CF1 0.00723 0.44554 9.86301
93 2VWA PTY 0.002454 0.47757 9.90099
94 3K3K A8S 0.002771 0.42894 9.95261
95 3KYQ DPV 0.04358 0.40073 10.0503
96 4COL DTP 0.0173 0.40299 10.411
97 3N7S 3N7 0.01371 0.43383 10.4348
98 5IHE D5M 0.03756 0.40421 11.2329
99 5OCA 9QZ 0.04306 0.40587 11.3445
100 1ZOY UQ1 0.04056 0.40286 11.6505
101 1UCD U5P 0.02126 0.41833 12.1053
102 5J32 IPM 0.04571 0.40239 12.6027
103 5C1M OLC 0.002889 0.47121 14.4
104 5C1M CLR 0.02854 0.41355 14.4
105 4IA6 EIC 0.03067 0.41491 14.7945
106 4FLP JQ1 0.03493 0.40614 15.126
107 5TVI MYR 0.007584 0.4316 15.2174
108 2GBB CIT 0.03509 0.40187 15.3846
109 2YLD CMO 0.006397 0.44806 15.748
110 4MA7 P2Z 0.04782 0.40066 15.7895
111 1S9D AFB 0.02429 0.40633 16.7488
112 3OGN 3OG 0.01898 0.40108 17.7419
113 2HPL ASP ASP LEU TYR GLY 0.03808 0.40716 18
114 2GKL PD2 0.01241 0.41712 18.0617
115 2O1V ADP 0.007531 0.43207 18.0822
116 5CHR 4NC 0.0094 0.43917 18.9781
117 4O4Z N2O 0.03976 0.41185 19.4805
118 5MWE TCE 0.009406 0.43629 20
119 3SE5 ANP 0.008906 0.4166 23.1707
120 2ZCQ B65 0.00000001637 0.51271 31.7406
Pocket No.: 2; Query (leader) PDB : 3WCA; Ligand: FPS; 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: 3wca.bio3) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3WCA; Ligand: FPS; Similar sites found: 70
This union binding pocket(no: 3) in the query (biounit: 3wca.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01026 0.42897 None
2 2ALG DAO 0.03299 0.40656 None
3 2QZO KN1 0.005706 0.41565 1.55039
4 4MGA 27L 0.006274 0.44566 1.56863
5 3UUA 0CZ 0.02255 0.40541 1.59363
6 4X8D AVI 0.02503 0.41151 1.64384
7 2Z9V PXM 0.03172 0.40565 1.91781
8 4IGQ OGA 0.01533 0.41622 1.94444
9 1OF8 G3P 0.0163 0.40503 2.19178
10 2AAZ CB3 0.02723 0.40128 2.2082
11 2CIX CEJ 0.002551 0.44235 2.67559
12 3GQT UFO 0.0193 0.40505 2.73973
13 1N4K I3P 0.03497 0.40054 2.73973
14 3GL0 HXX 0.01685 0.40795 2.86533
15 2JHP GUN 0.01347 0.42858 3.0137
16 5CKS 52L 0.0172 0.40752 3.1339
17 2PX6 DH9 0.005918 0.42216 3.16456
18 3HYW DCQ 0.02443 0.41588 3.28767
19 4GNI ATP 0.017 0.40073 3.28767
20 3KP6 SAL 0.01255 0.42517 3.31126
21 2Q8H TF4 0.002378 0.47032 3.56164
22 4RHP PEF 0.0002251 0.40999 3.82979
23 2VDY HCY 0.04006 0.40193 3.83562
24 1NHZ 486 0.007852 0.40621 3.92857
25 5IKR ID8 0.01431 0.41143 4.10959
26 3A51 VDY 0.0161 0.40184 4.13625
27 1A8S PPI 0.02497 0.40065 4.3956
28 3DZ6 PUT 0.01141 0.42261 4.49438
29 5L7G 6QE 0.00709 0.40202 4.59016
30 2O1O RIS 0.02166 0.41565 4.65753
31 2FP2 TSA 0.01173 0.40165 4.81928
32 5MES 7LT 0.02174 0.40251 4.86726
33 4J24 EST 0.02419 0.40023 5
34 5C9J DAO 0.02101 0.40696 5.05051
35 1DKF OLA 0.00428 0.43277 5.15021
36 4OUE IPT 0.04238 0.4004 5.20548
37 3FAL REA 0.01113 0.41296 5.26316
38 2R5V HHH 0.01795 0.4066 5.32213
39 4UBS DIF 0.02314 0.41583 5.47945
40 5E70 RCD 0.04475 0.40117 5.47945
41 2A3I C0R 0.00653 0.40656 5.5336
42 3X27 TRP 0.0305 0.40818 5.67164
43 5UC9 MYR 0.03048 0.40954 5.75221
44 1JGS SAL 0.04847 0.40213 5.7971
45 1PU7 39A 0.01612 0.41159 5.9633
46 5KDX GAL TNR 0.02998 0.40932 6.0274
47 3WMX THR 0.005878 0.42104 6.14525
48 1XM4 PIL 0.01442 0.41126 6.30137
49 1XMY ROL 0.02127 0.41065 6.30137
50 1XMU ROF 0.01478 0.40707 6.30137
51 4QM7 GTP 0.02881 0.40004 6.43275
52 1UUY PPI 0.0002282 0.4274 6.58683
53 3RV5 DXC 0.003468 0.43568 6.74157
54 5KD8 TNR 0.006237 0.44297 6.84932
55 4MRP GSH 0.03496 0.41157 7.12329
56 5U9J GER 0.03364 0.40429 7.69231
57 5KAU RHQ 0.01071 0.40342 7.87879
58 4B7S QLE 0.007785 0.40031 7.94521
59 5FH7 5XL 0.03348 0.40045 8.06452
60 2Y7P SAL 0.03383 0.40416 8.7156
61 3WUR O4B 0.04763 0.40292 8.77193
62 4V1T ADP 0.01475 0.40032 9.375
63 1RL4 BL5 0.01619 0.42672 11.1702
64 3HY9 098 0.01228 0.40075 11.3122
65 5KQG 6VX 0.01875 0.40945 12.3596
66 3MN5 LAB 0.03927 0.40071 13.1579
67 2BCG GER 0.008608 0.43085 15.0485
68 5TVI O8N 0.0454 0.40165 15.2174
69 4B1V LAB 0.01586 0.4131 21.875
70 2PSM BAM 0.000006454 0.43823 24.359
Pocket No.: 4; Query (leader) PDB : 3WCA; Ligand: FPS; Similar sites found: 16
This union binding pocket(no: 4) in the query (biounit: 3wca.bio4) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VVM PRO 0.0288 0.40001 2.19178
2 5LY1 PPI 0.03015 0.40454 3.28767
3 4UNR QZE 0.01639 0.4001 3.80952
4 3W54 RNB 0.0166 0.40326 3.95137
5 5BXV MGP 0.01394 0.41747 5.72917
6 1VPD TLA 0.01483 0.42879 7.02341
7 1TW4 CHD 0.02058 0.40232 7.2
8 3RET SAL 0.01419 0.40652 7.92079
9 3RET PYR 0.01419 0.40652 7.92079
10 2YFB SIN 0.01616 0.40037 8.13953
11 1WS1 BB2 0.01327 0.40437 8.33333
12 3QDW A2G 0.03293 0.41171 8.39161
13 3QDV NDG 0.04569 0.40342 8.39161
14 5XNA SHV 0.03476 0.40523 11.5942
15 4UYF 73B 0.02851 0.4079 14.9351
16 2V57 PRL 0.02143 0.41744 15.7895
Pocket No.: 5; Query (leader) PDB : 3WCA; Ligand: FPS; Similar sites found: 35
This union binding pocket(no: 5) in the query (biounit: 3wca.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RV1 IMZ 0.01329 0.41566 None
2 2ALG HP6 0.005741 0.41176 None
3 4I67 G G G RPC 0.02451 0.40614 None
4 1N13 AG2 0.0445 0.40329 2.65487
5 2C91 TLA 0.04652 0.40096 2.66272
6 2HHP FLC 0.009739 0.40996 2.73973
7 5CQG 55C 0.03974 0.40335 2.73973
8 1NF8 BOG 0.01377 0.43728 2.89855
9 1Q1Y BB2 0.02237 0.40099 3.14136
10 4ARE FLC 0.02914 0.40688 3.28767
11 1GEG GLC 0.002364 0.44401 3.51562
12 4E2J MOF 0.01011 0.4011 3.6
13 3GN8 DEX 0.007413 0.41006 3.61446
14 2VC9 NOK 0.02655 0.40437 3.83562
15 4YSX EPH 0.006842 0.41161 4.25532
16 4LSJ LSJ 0.005734 0.41178 4.26357
17 2Q1H AS4 0.007978 0.41189 4.4
18 5IJJ I6P 0.04574 0.4027 4.6875
19 2OCI TYC 0.01671 0.4254 4.72441
20 4URX FK1 0.01715 0.44958 4.86486
21 3NOJ PYR 0.0181 0.40957 5.04202
22 1Y75 NAG 0.03711 0.4006 5.08475
23 5MOB A8S 0.02609 0.40476 5.17241
24 1JT1 MCO 0.03455 0.41711 5.70342
25 2QCX PF1 0.03149 0.41004 5.70342
26 5MN0 A8S 0.008354 0.41791 5.70571
27 3KB9 BTM 0.01833 0.40179 5.75342
28 3RDE OYP 0.008621 0.40117 5.75342
29 3SHZ 5CO 0.03095 0.40097 6.05187
30 1J1R ADE 0.04275 0.40334 6.51341
31 3G5K BB2 0.01697 0.4068 6.55738
32 5N58 93W 0.01213 0.41762 9.02256
33 3WFD AXO 0.008315 0.41596 9.0411
34 2OKL BB2 0.004954 0.42481 15.6757
35 1LNX URI 0.02693 0.41197 25.9259
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