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@...
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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: 85
This union binding pocket(no: 1) in the query (biounit: 2px6.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.0009908 0.48241 None
2 3TL1 JRO 0.003912 0.4375 None
3 5N8V KZZ 0.005411 0.42539 None
4 4OAS 2SW 0.003513 0.42063 None
5 5N18 8HZ 0.01227 0.41867 None
6 1CMC SAM 0.01358 0.40531 None
7 3KO0 TFP 0.01201 0.40134 None
8 4HBM 0Y7 0.008 0.40063 None
9 2I0G I0G 0.01065 0.43209 1.16732
10 1P0H ACO 0.0391 0.41152 1.58228
11 2XN5 FUN 0.009217 0.40964 1.58228
12 1TV5 N8E 0.00872 0.43473 1.89873
13 4ORM 2V6 0.02601 0.4207 1.89873
14 4ORM FMN 0.02601 0.4207 1.89873
15 4ORM ORO 0.02601 0.4207 1.89873
16 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.04305 0.4012 1.89873
17 1GXO ADA ADA ADA 0.02477 0.40014 1.89873
18 1XMY ROL 0.004787 0.428 2.21519
19 2OBD PCW 0.009321 0.41696 2.21519
20 1XM4 PIL 0.009051 0.40587 2.21519
21 2Q1H AS4 0.005602 0.41158 2.4
22 3R9V DXC 0.01926 0.40483 2.44755
23 3KYQ DPV 0.01781 0.40431 2.51256
24 2BP1 FLC 0.02212 0.40681 2.53165
25 4OYA 1VE 0.02971 0.41711 2.55319
26 4RW3 PLM 0.02739 0.42766 2.64901
27 4R29 SAM 0.01745 0.40043 2.67857
28 4COL DTP 0.003163 0.41852 2.8481
29 4OKZ 3E9 0.0007872 0.41411 2.8481
30 5TPC GAL SIA NGA GAL SIA 0.01658 0.41383 2.8481
31 1WTC ACP 0.02485 0.40546 2.8481
32 1GJW GLC 0.02588 0.40385 2.8481
33 2E2R 2OH 0.02128 0.40448 2.86885
34 5V4R MGT 0.001221 0.47585 3.08642
35 3WCA FPS 0.005918 0.42216 3.16456
36 1I0B PEL 0.009687 0.41675 3.16456
37 2GN2 C5P 0.02129 0.40672 3.16456
38 4ETZ C2E 0.0138 0.4031 3.16456
39 3RV5 DXC 0.01194 0.41363 3.37079
40 1XX4 BAM 0.02048 0.41174 3.44828
41 3P9T TCL 0.006094 0.41822 4.10959
42 2Z7I 742 0.03629 0.41494 4.11392
43 5A3Y VAL LYS 0.01792 0.4074 4.11392
44 2Q2Y ADP 0.02803 0.40265 4.11392
45 2Q2Y MKR 0.02681 0.40265 4.11392
46 1GEG GLC 0.01707 0.4291 4.6875
47 4P6X HCY 0.009298 0.4035 4.70588
48 4J7Q B7N 0.02104 0.40472 5.06329
49 3RLF MAL 0.006204 0.42248 5.40541
50 4V3I ASP LEU THR ARG PRO 0.02019 0.40651 5.44747
51 4RHP PEF 0.005956 0.40632 5.53191
52 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.00183 0.44314 5.71429
53 3AQT RCO 0.008735 0.42741 5.71429
54 1M2Z BOG 0.002333 0.47556 5.83658
55 1RX0 2MC 0.009935 0.41023 6.01266
56 4URX FK1 0.02154 0.40518 6.01266
57 3G9E RO7 0.01486 0.41089 6.27306
58 3EYK EYK 0.008191 0.45198 6.39535
59 1YMT DR9 0.01067 0.41157 6.50407
60 3CV2 COA 0.01955 0.41567 6.64557
61 4MRP GSH 0.02546 0.42084 6.84039
62 4MA7 P2Z 0.01198 0.41372 7.01754
63 5UC9 MYR 0.009552 0.42134 7.07965
64 5MWE TCE 0.014 0.40961 7.14286
65 1NF8 BOG 0.01143 0.42723 7.24638
66 3KP6 SAL 0.03466 0.40476 7.28477
67 4O4Z N2O 0.02139 0.42608 7.79221
68 4ZGM 32M 0.001439 0.4755 8.19672
69 4XCP PLM 0.009313 0.42561 8.82353
70 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01857 0.4225 8.84354
71 3TDC 0EU 0.01293 0.44224 9.49367
72 1SR7 MOF 0.009749 0.41728 9.65251
73 1J78 OLA 0.002022 0.4444 9.81013
74 1L0I PSR 0.01845 0.4 10.2564
75 3G58 988 0.007098 0.41506 10.7595
76 2WCU FUC 0.01282 0.41539 12.0805
77 5OCA 9QZ 0.001012 0.49515 12.3418
78 1XVB BBX 0.004914 0.43554 12.3418
79 1XVB 3BR 0.009734 0.40851 12.3418
80 5CHR 4NC 0.003529 0.4435 12.4088
81 2Y69 CHD 0.01532 0.40943 15.4639
82 3N7S 3N7 0.005804 0.44195 18.75
83 5UGW GSH 0.00005307 0.51825 22.8571
84 3LQV ADE 0.01453 0.41772 23.4783
85 1FM9 570 0.005335 0.42841 24
Pocket No.: 2; Query (leader) PDB : 2PX6; Ligand: DH9; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 2px6.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5JIB OIA 0.005236 0.43622 1.26582
2 1H0A I3P 0.01239 0.41074 1.26582
3 4CIB 7UZ 0.007317 0.42447 2.21519
4 5EOB 5QQ 0.04552 0.40175 2.53165
5 4RW3 TDA 0.01113 0.40859 2.64901
6 3ZPG 5GP 0.004255 0.43743 2.8481
7 1XRO LEU 0.01846 0.40746 3.07167
8 1WHT BZS 0.008783 0.42059 4.6875
9 4MYD 164 0.007834 0.41751 4.7619
10 5AOA PPI 0.02926 0.4066 4.8951
11 3OV6 MK0 0.007582 0.4212 7.27848
12 1JT2 FER 0.002226 0.4434 7.83582
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