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Receptor
PDB id Resolution Class Description Source Keywords
2PX6 2.3 Å EC: 2.3.1.85 CRYSTAL STRUCTURE OF THE THIOESTERASE DOMAIN OF HUMAN FATTY ACID SYNTHASE INHIBITED BY ORLISTAT HOMO SAPIENS THIOESATERSE DOMAIN ORLISTAT FATTY ACID SYNTHASE DRUG COMPLEX TETRAHYDROLIPSTATIN TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE THIOESTERASE DOMAIN OF HUMAN FATTY ACID SYNTHASE INHIBITED BY ORLISTAT. NAT.STRUCT.MOL.BIOL. V. 14 704 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DH9 A:3000;
B:61;
Valid;
Valid;
none;
none;
submit data
513.75 C29 H55 N O6 CCCCC...
DTT B:71;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PX6 2.3 Å EC: 2.3.1.85 CRYSTAL STRUCTURE OF THE THIOESTERASE DOMAIN OF HUMAN FATTY ACID SYNTHASE INHIBITED BY ORLISTAT HOMO SAPIENS THIOESATERSE DOMAIN ORLISTAT FATTY ACID SYNTHASE DRUG COMPLEX TETRAHYDROLIPSTATIN TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE THIOESTERASE DOMAIN OF HUMAN FATTY ACID SYNTHASE INHIBITED BY ORLISTAT. NAT.STRUCT.MOL.BIOL. V. 14 704 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2PX6 - DH9 C29 H55 N O6 CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2PX6 - DH9 C29 H55 N O6 CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2PX6 - DH9 C29 H55 N O6 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DH9; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DH9 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PX6; Ligand: DH9; Similar sites found with APoc: 258
This union binding pocket(no: 1) in the query (biounit: 2px6.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2VWA PTY None
2 5NNT DPV None
3 4WT2 3UD None
4 3TL1 JRO None
5 5N8V KZZ None
6 5N18 8HZ None
7 5TVI O8N None
8 5Y02 HBX None
9 5CSD ACD None
10 4OAS 2SW None
11 5Y02 MXN None
12 3KO0 TFP None
13 1CMC SAM None
14 4F4S EFO None
15 4WG0 CHD None
16 4HBM 0Y7 None
17 2I0G I0G 1.16732
18 4ARE FLC 1.26582
19 2ZCQ B65 1.36519
20 1P0H ACO 1.58228
21 2XN5 FUN 1.58228
22 5N26 73M 1.64835
23 5AZC PGT 1.66667
24 5EW9 5VC 1.84502
25 5IF4 6AK 1.88679
26 1TV5 N8E 1.89873
27 4ORM ORO 1.89873
28 4ORM FMN 1.89873
29 4ORM 2V6 1.89873
30 5OSW DIU 1.89873
31 4ZVV NAD 1.89873
32 4ZVV GN0 1.89873
33 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 1.89873
34 1GXO ADA ADA ADA 1.89873
35 3O01 DXC 1.94805
36 5AAV GW5 1.98413
37 3E70 GDP 2.13415
38 4EHU ANP 2.17391
39 1XMY ROL 2.21519
40 2OBD PCW 2.21519
41 1XM4 PIL 2.21519
42 3GZ9 D32 2.23048
43 4DE2 DN3 2.28137
44 3RY9 1CA 2.4
45 3R9V DXC 2.44755
46 1DTL BEP 2.48447
47 3KYQ DPV 2.51256
48 5GUE GGS 2.53165
49 4M73 SAH 2.53165
50 4M73 M72 2.53165
51 2BP1 FLC 2.53165
52 2JC9 ADN 2.53165
53 4KWD JF2 2.54777
54 4OYA 1VE 2.55319
55 1OFZ FUL 2.5641
56 4I90 CHT 2.64026
57 5K52 OCD 2.64151
58 4RW3 PLM 2.64901
59 4R29 SAM 2.67857
60 2FV5 541 2.68199
61 5HCV 60R 2.72374
62 1XQP 8HG 2.73438
63 3GF2 SAL 2.73973
64 1YUC EPH 2.7451
65 1ZPD CIT 2.8481
66 1EWF PC1 2.8481
67 4COL DTP 2.8481
68 5TPC GAL SIA NGA GAL SIA 2.8481
69 1WTC ACP 2.8481
70 1GJW GLC 2.8481
71 4OKZ 3E9 2.8481
72 2E2R 2OH 2.86885
73 6GL8 F3Q 2.90698
74 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 2.94118
75 5DLY 5D7 3.00752
76 5V4R MGT 3.08642
77 5B0W 22B 3.09278
78 2UW1 GVM 3.16456
79 1I0B PEL 3.16456
80 2HKJ RDC 3.16456
81 2GN2 C5P 3.16456
82 3WCA FPS 3.16456
83 3ICS COA 3.16456
84 4ETZ C2E 3.16456
85 3ICT COA 3.16456
86 5FH7 5XL 3.22581
87 4OMJ 2TX 3.23741
88 1LN1 DLP 3.27103
89 3D72 FAD 3.3557
90 1HBK MYR 3.37079
91 1HBK COA 3.37079
92 3RV5 DXC 3.37079
93 1XX4 BAM 3.44828
94 5M37 9SZ 3.47826
95 1GNI OLA 3.48101
96 5OLK DTP 3.48101
97 5W7B MYR 3.48101
98 4Y9J UCC 3.48101
99 1OLM VTQ 3.48101
100 4YNU FAD 3.48101
101 2YIV YIV 3.48101
102 5M36 9SZ 3.49345
103 1UUY PPI 3.59281
104 2BW7 ECS 3.65297
105 2BW7 APC 3.65297
106 3V66 D3A 3.79747
107 6CGN DA 3.79747
108 4L1F COS 3.79747
109 3W5N RAM 3.79747
110 3AI3 SOE 3.80228
111 1DKF BMS 3.82979
112 1YOK P6L 3.90625
113 5XJ7 87O 3.9801
114 2WOR 2AN 4
115 3P9T TCL 4.10959
116 6A0S NDP 4.11392
117 5LXT 7AK 4.11392
118 5LXT GDP 4.11392
119 2Z7I 742 4.11392
120 5G57 6M5 4.11392
121 5A3Y VAL LYS 4.11392
122 2Q2Y ADP 4.11392
123 2Q2Y MKR 4.11392
124 5UWA 8ND 4.11392
125 3ROE THM 4.15094
126 1PZO CBT 4.18251
127 5IUY BOG 4.19426
128 4XU6 TDA 4.28571
129 4MZU TDR 4.43038
130 4RJD TFP 4.54545
131 3IS2 FAD 4.54545
132 1GEG GLC 4.6875
133 4P6X HCY 4.70588
134 2RH1 CLR 4.74684
135 4KGD TDP 4.74684
136 4KGD FAD 4.74684
137 3ZLR X0B 4.74684
138 4E2J MOF 4.8
139 3GN8 DEX 4.81928
140 5L7G 6QE 4.91803
141 5MWY YNU 4.91803
142 4F06 PHB 5.06329
143 5U97 PIT 5.06329
144 1ZED PNP 5.06329
145 4J7Q B7N 5.06329
146 5APK 76E 5.28302
147 1NHZ 486 5.35714
148 3RLF MAL 5.40541
149 4V3I ASP LEU THR ARG PRO 5.44747
150 5KAU RHQ 5.45455
151 4RHP PEF 5.53191
152 6CHP F0Y 5.59006
153 3TGE TGE 5.6962
154 1JQI CAA 5.6962
155 3AQT RCO 5.71429
156 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 5.71429
157 3ET3 ET1 5.82192
158 1M2Z BOG 5.83658
159 2A1L PCW 5.92593
160 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 6
161 2BCG GER 6.01266
162 1RX0 2MC 6.01266
163 4URX FK1 6.01266
164 5WL1 D3D 6.06061
165 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 6.12245
166 4QJR PIZ 6.12245
167 2P4Y C03 6.13718
168 5IXK 6EW 6.14035
169 1NU4 MLA 6.18557
170 5DY5 5GR 6.25
171 3FUR Z12 6.25
172 3G9E RO7 6.27306
173 6ARJ BW4 6.32911
174 6ARJ SAH 6.32911
175 3F8C HT1 6.34921
176 3EYK EYK 6.39535
177 2YVE MBT 6.48649
178 1YMT DR9 6.50407
179 3CV2 COA 6.64557
180 5LX9 OLB 6.69014
181 4MRP GSH 6.84039
182 2J8C U10 6.92308
183 2J8C SPO 6.92308
184 5MZI FYK 6.96203
185 2BHZ MAL 6.96203
186 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 7
187 4MA7 P2Z 7.01754
188 5UC9 MYR 7.07965
189 1R6N 434 7.109
190 5MWE TCE 7.14286
191 1NF8 BOG 7.24638
192 3W54 RNB 7.27848
193 4Q0A 4OA 7.28477
194 3KP6 SAL 7.28477
195 5LGA 6VH 7.33333
196 3SP6 IL2 7.36842
197 4O4Z N2O 7.79221
198 6CB2 OLC 7.84983
199 2GWH PCI 8.05369
200 4G86 BNT 8.09859
201 2NPA MMB 8.14815
202 5C9J DAO 8.18505
203 4ZGM 32M 8.19672
204 3T6E UQ9 8.22785
205 4ZBR NPS 8.22785
206 4ZBR DIF 8.22785
207 6GMN F4E 8.24742
208 5Z84 CHD 8.25688
209 5ZCO CHD 8.25688
210 5W97 CHD 8.25688
211 5ZCO PEK 8.25688
212 5ZCO TGL 8.25688
213 4WGF HX2 8.29268
214 4XCP PLM 8.82353
215 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 8.84354
216 5IM3 DTP 8.86076
217 3TDC 0EU 9.49367
218 3E85 BSU 9.49367
219 1SR7 MOF 9.65251
220 1Y0L HAN 9.73451
221 1J78 OLA 9.81013
222 5IKH 6BW 9.81013
223 4XIZ LPP 10
224 1L0I PSR 10.2564
225 4MNS 2AX 10.6918
226 3G58 988 10.7595
227 4Z24 FAD 10.7595
228 5NTW 98N 10.8949
229 5C1M CLR 11.4865
230 5C1M OLC 11.4865
231 6BR8 PGV 11.5079
232 6BR8 6OU 11.5079
233 5NTP 98E 11.7647
234 2WCU FUC 12.0805
235 5OCA 9QZ 12.3418
236 1XVB BBX 12.3418
237 1XVB 3BR 12.3418
238 1SJD NPG 12.3418
239 5CHR 4NC 12.4088
240 5U98 1KX 12.6354
241 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 12.6812
242 5B4B LP5 12.9032
243 5LWY OLB 13.4454
244 2GBB CIT 13.4615
245 5V3Y 5V8 13.6364
246 2FKW RG1 14.6341
247 2Y69 CHD 15.4639
248 2BHW NEX 16.3793
249 3N7S 3N7 18.75
250 2D5X L35 19.1489
251 4JWK CTN 22.2798
252 5UGW GSH 22.8571
253 3LQV ADE 23.4783
254 1FM9 570 24
255 1RDT 570 24
256 4OGQ 7PH 27.027
257 4OGQ UMQ 27.027
258 1K7L 544 28.5714
Pocket No.: 2; Query (leader) PDB : 2PX6; Ligand: DH9; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 2px6.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5ET3 60C None
2 5JIB OIA 1.26582
3 1H0A I3P 1.26582
4 3HCN CHD 1.89873
5 6D5X 5AD 2.04082
6 4CIB 7UZ 2.21519
7 5EOB 5QQ 2.53165
8 4RW3 TDA 2.64901
9 2WTN FER 2.78884
10 3ZPG 5GP 2.8481
11 1XRO LEU 3.07167
12 3VRY B43 3.16456
13 5BYK A3P 3.48101
14 5BYK OAQ 3.48101
15 4WZ8 3W7 3.79747
16 4Z3X 4KX 3.98162
17 4Z3X MTE 3.98162
18 1HV6 MAW MAV GCU 4.11392
19 1WHT BZS 4.6875
20 4MYD 164 4.7619
21 4ZXF 4S7 5.6962
22 5WL1 CUY 6.06061
23 3OV6 MK0 7.27848
24 1JT2 FER 7.83582
25 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 12.6354
26 2GU8 796 40
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