Receptor
PDB id Resolution Class Description Source Keywords
4GAA 2.26 Å EC: 3.3.2.6 STRUCTURE OF LEUKOTRIENE A4 HYDROLASE FROM XENOPUS LAEVIS CO WITH INHIBITOR BESTATIN XENOPUS LAEVIS LEUKOTRIENE A4 HYDROLASE METALLOPROTEIN HYDROLASE PROTEASBINDING HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: PRODUCT FORMATION CONTROLLED BY SUBSTRATE DYNAMICS LEUKOTRIENE A4 HYDROLASE. BIOCHIM.BIOPHYS.ACTA V.1844 439 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:701;
B:701;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
BES B:702;
A:702;
Valid;
Valid;
none;
none;
submit data
308.373 C16 H24 N2 O4 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GAA 2.26 Å EC: 3.3.2.6 STRUCTURE OF LEUKOTRIENE A4 HYDROLASE FROM XENOPUS LAEVIS CO WITH INHIBITOR BESTATIN XENOPUS LAEVIS LEUKOTRIENE A4 HYDROLASE METALLOPROTEIN HYDROLASE PROTEASBINDING HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: PRODUCT FORMATION CONTROLLED BY SUBSTRATE DYNAMICS LEUKOTRIENE A4 HYDROLASE. BIOCHIM.BIOPHYS.ACTA V.1844 439 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4GAA - BES C16 H24 N2 O4 CC(C)C[C@@....
70% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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@@....
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 : 4GAA; Ligand: BES; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4gaa.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4GAA; Ligand: BES; Similar sites found: 63
This union binding pocket(no: 2) in the query (biounit: 4gaa.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HBV ALA LYS ALA SER GLN ALA ALA 0.0008301 0.43232 1.2987
2 1Y79 LYS TRP 0.0008108 0.42261 1.80624
3 5L44 K26 0.0007117 0.44723 2.13465
4 3Q2H QHF 0.0001942 0.45402 2.3569
5 1OFD AKG 0.02181 0.40288 2.62726
6 1OFD FMN 0.02413 0.40288 2.62726
7 1FBL HTA 0.000629 0.43196 2.7027
8 1KAP GLY SER ASN SER 0.002248 0.41279 2.71399
9 5JF2 SF7 0.0007386 0.42933 2.94118
10 3SVJ 4LI 0.0005979 0.45941 2.95567
11 3DBK RDF 0.001315 0.43985 2.99003
12 4DV8 0LX 0.00001752 0.55211 3.04183
13 3M6P BB2 0.0002671 0.46855 3.10881
14 1LQY BB2 0.0001889 0.46235 3.26087
15 3G5K BB2 0.0009809 0.44106 3.27869
16 3DWB RDF 0.002088 0.41543 3.28407
17 4ANP 3QI 0.01136 0.41289 3.39506
18 2ZCQ B65 0.01978 0.41373 3.41297
19 1KUK PCA LYS TRP 0.000382 0.44263 3.44828
20 3WV1 WHH 0.001673 0.46543 3.50877
21 4AR8 IP8 GLY PRO ALA 0.000007043 0.53598 3.5533
22 4B52 RDF 0.001244 0.431 3.61842
23 3HY9 098 0.000448 0.46083 3.61991
24 1R55 097 0.00004337 0.46523 4.20561
25 4CA5 3EF 0.002113 0.46711 4.24448
26 4WKI 3PW 0.0004441 0.46674 4.25532
27 1HFS L04 0.0008324 0.46929 4.375
28 3ZVS MLI 0.0004543 0.42576 4.375
29 3UWB BB2 0.001081 0.40019 4.54545
30 2J83 BAT 0.001131 0.44487 4.58015
31 4DR9 BB2 0.0001677 0.47502 4.6875
32 4ARF IP8 GLY PRO ALA 0.0000643 0.49346 4.82234
33 3D3X ARG ILE MET GLU NH2 0.001137 0.40252 4.91803
34 4WZV E40 0.0004037 0.47295 5
35 1S17 GNR 0.0003868 0.44108 5
36 1RM8 BAT 0.00009413 0.44692 5.32544
37 4M6G ALA ZGL 0.02186 0.40059 5.33333
38 1YP1 LYS ASN LEU 0.00002149 0.46813 5.44554
39 3AHO 3A2 0.0004987 0.46872 5.67376
40 2OKL BB2 0.0007135 0.44953 5.94595
41 1Q3A NGH 0.0002297 0.43971 6.06061
42 5EYW PGA 0.01743 0.40044 6.4257
43 4K90 MLA 0.01333 0.40972 6.42674
44 4AIG FLX 0.0002611 0.44096 6.96517
45 5A0R ACE GLU VAL ASN PRO 0.001201 0.45443 7.07071
46 4DD8 BAT 0.00003069 0.4636 7.21154
47 1ZVX FIN 0.00162 0.45813 7.36196
48 2W14 WR2 0.00002305 0.50459 7.42574
49 3E3U NVC 0.00007638 0.49602 7.61421
50 1ATL 0QI 0.00004647 0.512 7.92079
51 2TCL RO4 0.0001617 0.48298 8.28402
52 1G27 BB1 0.0003871 0.44083 9.52381
53 1Q1Y BB2 0.0004459 0.44847 9.94764
54 1RL4 BRR 0.0001432 0.50962 10.1064
55 1BKC INN 0.00002327 0.49598 11.3281
56 1WS1 BB2 0.0002211 0.46971 11.5385
57 1MMQ RRS 0.0002625 0.46888 13.5294
58 3G6N MET ALA SER 0.003615 0.43922 17.801
59 4KX8 L2O VAL VAL ASP 0.00000001068 0.67158 23.1527
60 4QHP 32Q 0.00000005914 0.64113 28.4072
61 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.00000008061 0.46229 29.2282
62 4ZW3 4S9 0.00000001267 0.70221 31.5271
63 2ZXG S23 0.000000003526 0.70894 33.0049
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