Receptor
PDB id Resolution Class Description Source Keywords
2XQ0 1.96 Å EC: 3.3.2.6 STRUCTURE OF YEAST LTA4 HYDROLASE IN COMPLEX WITH BESTATIN SACCHAROMYCES CEREVISIAE HYDROLASE
Ref.: A LEUKOTRIENE A(4) HYDROLASE-RELATED AMINOPEPTIDASE FROM YEAST UNDERGOES INDUCED FIT UPON INHIBITOR BINDING. J.MOL.BIOL. V. 406 120 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BES A:901;
Valid;
none;
submit data
308.373 C16 H24 N2 O4 CC(C)...
CL A:1673;
A:1674;
A:1675;
A:1676;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
ZN A:1672;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XQ0 1.96 Å EC: 3.3.2.6 STRUCTURE OF YEAST LTA4 HYDROLASE IN COMPLEX WITH BESTATIN SACCHAROMYCES CEREVISIAE HYDROLASE
Ref.: A LEUKOTRIENE A(4) HYDROLASE-RELATED AMINOPEPTIDASE FROM YEAST UNDERGOES INDUCED FIT UPON INHIBITOR BINDING. J.MOL.BIOL. V. 406 120 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2XQ0 - BES C16 H24 N2 O4 CC(C)C[C@@....
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 2XQ0 - BES C16 H24 N2 O4 CC(C)C[C@@....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3FTW - 11X C12 H12 N2 c1ccc(cc1)....
2 3FUK ic50 = 966 uM 58Z C16 H20 N2 O3 c1cc2c(cc[....
3 3FU6 ic50 = 106 uM 80G C11 H11 N S c1cc(sc1)c....
4 3FUI ic50 = 0.157 uM 812 C18 H22 N2 O c1ccc(cc1)....
5 3FU5 ic50 = 75.2 uM 492 C9 H9 N S2 c1cc(sc1)c....
6 2R59 Ki = 6.5 nM PH0 C27 H31 N2 O5 P c1ccc(cc1)....
7 5N3W ic50 = 0.5 uM 8KW C15 H16 O3 COc1cc(cc(....
8 3CHP ic50 = 5400 nM 4BO C17 H18 N2 O4 c1ccc(cc1)....
9 4L2L Ki = 2.3 uM 1V6 C16 H14 N2 S c1ccc(cc1)....
10 1HS6 - BES C16 H24 N2 O4 CC(C)C[C@@....
11 3B7T - ARG ALA ARG n/a n/a
12 3B7R Ki = 20 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
13 3FUN ic50 = 0.189 uM 798 C22 H21 N O2 S c1cc(ccc1c....
14 3FTX - BES C16 H24 N2 O4 CC(C)C[C@@....
15 5NI4 - DJ3 C20 H30 O3 CCCCC/C=CC....
16 3CHR ic50 = 61 nM 4BS C17 H20 N2 O2 c1ccc(cc1)....
17 3B7S - ARG SER ARG n/a n/a
18 2VJ8 Ki = 0.002 uM HA2 C22 H28 N2 O5 c1ccc(cc1)....
19 3FUH - BES C16 H24 N2 O4 CC(C)C[C@@....
20 5AEN ic50 = 0.06 uM DP8 C16 H19 N O2 CN(C)CCOc1....
21 4MS6 - 28T C13 H20 N2 O4 C1C[C@H](N....
22 3FUE ic50 = 1510 uM 11S C8 H6 Cl N c1cc2c(cc[....
23 3FH8 ic50 = 180 nM 27P C19 H23 N O c1ccc(cc1)....
24 5BPP ic50 = 15.86 uM A4Z C12 H17 N O3 CCCCOc1ccc....
25 3FTZ - 848 C12 H12 N2 O c1ccc(c(c1....
26 5NI6 - DJ3 C20 H30 O3 CCCCC/C=CC....
27 3FTV ic50 = 1667 uM 11X C12 H12 N2 c1ccc(cc1)....
28 3CHQ ic50 = 20 nM 4BQ C18 H20 N2 O4 c1ccc(cc1)....
29 3FUL ic50 = 199 uM 52D C18 H20 N2 O2 c1cc(ccc1C....
30 3FTS ic50 = 212 uM STL C14 H12 O3 c1cc(ccc1C....
31 3FHE - 28P C20 H25 N O3 C[N@@](CCC....
32 3FUM ic50 = 170 uM 80A C18 H22 N2 O2 c1cc(ccc1[....
33 3B7U - KEL C14 H18 N2 O5 C[C@@H](C(....
34 3FTY ic50 = 619 uM 3IP C12 H12 N2 O c1ccc(cc1)....
35 3FTU ic50 = 247 uM RE2 C14 H14 O3 c1cc(ccc1C....
36 3FH7 Kd = 25 nM 25P C21 H23 Cl N O4 c1cc(ccc1O....
37 3FUJ ic50 = 234 uM 00G C14 H14 N2 O c1ccn(c1)C....
38 3FU0 ic50 = 5308 uM 22F C12 H8 F N O c1cc(ccc1C....
39 3FH5 ic50 = 87 nM 24P C18 H21 N O c1ccc(cc1)....
40 3CHO ic50 = 280 nM 4BG C15 H16 N2 O2 c1ccc(cc1)....
41 3FUD ic50 = 1077 uM 692 C12 H13 N S CNCc1ccccc....
42 3FU3 ic50 = 1443 uM 92G C9 H8 N2 O S c1cc(ccc1c....
43 4MKT Ki = 2.3 uM 1V6 C16 H14 N2 S c1ccc(cc1)....
44 5NI2 - DJ3 C20 H30 O3 CCCCC/C=CC....
45 1GW6 - BES C16 H24 N2 O4 CC(C)C[C@@....
46 4GAA - BES C16 H24 N2 O4 CC(C)C[C@@....
47 2XQ0 - BES C16 H24 N2 O4 CC(C)C[C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BES; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 BES 1 1
2 D50 0.731343 0.829787
3 D66 0.704918 0.886364
4 002 0.481013 0.68
5 PHE LEU 0.454545 0.682927
6 ING 0.433333 0.636364
7 SFK 0.41791 0.697674
8 7K0 0.411765 0.616667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XQ0; Ligand: BES; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 2xq0.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Y79 LYS TRP 0.0003259 0.47375 1.10759
2 3Q2H QHF 0.0001773 0.42705 1.6835
3 1FBL HTA 0.002934 0.43114 1.89189
4 4DD8 BAT 0.0002459 0.46994 1.92308
5 4B52 RDF 0.00127 0.41946 2.30263
6 3NYQ MCA 0.01672 0.42226 2.37624
7 3NYQ AMP 0.01832 0.42131 2.37624
8 4DV8 0LX 0.00008747 0.54414 2.6616
9 3G5K BB2 0.002312 0.40676 2.73224
10 1KUK PCA LYS TRP 0.002184 0.43988 2.95567
11 3SVJ 4LI 0.004281 0.43827 2.95567
12 3DWB RDF 0.004186 0.40575 3.16456
13 3HY9 098 0.0003365 0.41558 3.16742
14 1LQY BB2 0.0006435 0.4112 3.26087
15 5L44 K26 0.0003274 0.43717 3.32278
16 1WS1 BB2 0.0003406 0.42985 3.84615
17 1KAP GLY SER ASN SER 0.0008773 0.43428 3.9666
18 2TCL RO4 0.0002716 0.41646 4.14201
19 1Q3A NGH 0.001678 0.43994 4.24242
20 1BKC INN 0.00003094 0.49501 4.29688
21 4AIG FLX 0.003051 0.41912 4.47761
22 4P6X HCY 0.01278 0.41273 4.70588
23 3UEC ALA ARG TPO LYS 0.01222 0.40639 4.79452
24 4ARF IP8 GLY PRO ALA 0.00006163 0.46221 4.82234
25 4DR9 BB2 0.0004379 0.42538 5.20833
26 1G27 BB1 0.0007071 0.40244 5.35714
27 4AR8 IP8 GLY PRO ALA 0.00001859 0.48404 5.58376
28 1Q1Y BB2 0.001829 0.40805 6.28272
29 3ZVS MLI 0.000001155 0.61597 6.875
30 1RM8 BAT 0.0007 0.46419 7.69231
31 3M6P BB2 0.0004175 0.48221 8.29016
32 2NV2 GLN 0.00452 0.41364 8.33333
33 4WKI 3PW 0.0006774 0.43536 8.93617
34 1R55 097 0.0005006 0.4649 9.34579
35 1ATL 0QI 0.00003049 0.54785 9.40594
36 2W14 WR2 0.00006992 0.46978 9.40594
37 1MMQ RRS 0.0002633 0.42897 9.41177
38 1RL4 BRR 0.002859 0.43434 9.57447
39 3E3U NVC 0.0002156 0.44701 9.64467
40 1YP1 LYS ASN LEU 0.0003534 0.47869 17.3267
41 4ZW3 4S9 0.00000004729 0.43772 20.0949
42 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.00000005618 0.43471 21.2025
43 4KX8 L2O VAL VAL ASP 0.0000001014 0.52936 21.3608
44 4QHP 32Q 0.0000002275 0.50645 27.3734
45 2ZXG S23 0.000000009374 0.50835 28.9557
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