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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 (49)
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 6END ic50 = 0.133 uM BGK C13 H8 N2 O2 S c1cc2c(nc1....
5 3FUI ic50 = 0.157 uM 812 C18 H22 N2 O c1ccc(cc1)....
6 3FU5 ic50 = 75.2 uM 492 C9 H9 N S2 c1cc(sc1)c....
7 2R59 Ki = 6.5 nM PH0 C27 H31 N2 O5 P c1ccc(cc1)....
8 5N3W ic50 = 0.5 uM 8KW C15 H16 O3 COc1cc(cc(....
9 3CHP ic50 = 5400 nM 4BO C17 H18 N2 O4 c1ccc(cc1)....
10 4L2L Ki = 2.3 uM 1V6 C16 H14 N2 S c1ccc(cc1)....
11 1HS6 - BES C16 H24 N2 O4 CC(C)C[C@@....
12 6ENB - PRO GLY PRO n/a n/a
13 3B7T - ARG ALA ARG n/a n/a
14 3B7R Ki = 20 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
15 3FUN ic50 = 0.189 uM 798 C22 H21 N O2 S c1cc(ccc1c....
16 3FTX - BES C16 H24 N2 O4 CC(C)C[C@@....
17 5NI4 - DJ3 C20 H30 O3 CCCCC/C=CC....
18 3CHR ic50 = 61 nM 4BS C17 H20 N2 O2 c1ccc(cc1)....
19 3B7S - ARG SER ARG n/a n/a
20 2VJ8 Ki = 0.002 uM HA2 C22 H28 N2 O5 c1ccc(cc1)....
21 3FUH - BES C16 H24 N2 O4 CC(C)C[C@@....
22 5AEN ic50 = 0.06 uM DP8 C16 H19 N O2 CN(C)CCOc1....
23 4MS6 - 28T C13 H20 N2 O4 C1C[C@H](N....
24 3FUE ic50 = 1510 uM 11S C8 H6 Cl N c1cc2c(cc[....
25 3FH8 ic50 = 180 nM 27P C19 H23 N O c1ccc(cc1)....
26 5BPP ic50 = 15.86 uM A4Z C12 H17 N O3 CCCCOc1ccc....
27 3FTZ - 848 C12 H12 N2 O c1ccc(c(c1....
28 5NI6 - DJ3 C20 H30 O3 CCCCC/C=CC....
29 3FTV ic50 = 1667 uM 11X C12 H12 N2 c1ccc(cc1)....
30 3CHQ ic50 = 20 nM 4BQ C18 H20 N2 O4 c1ccc(cc1)....
31 3FUL ic50 = 199 uM 52D C18 H20 N2 O2 c1cc(ccc1C....
32 3FTS ic50 = 212 uM STL C14 H12 O3 c1cc(ccc1C....
33 3FHE - 28P C20 H25 N O3 C[N@@](CCC....
34 6ENC ic50 = 0.019 uM BGW C20 H20 N2 O3 S c1ccc2c(c1....
35 3FUM ic50 = 170 uM 80A C18 H22 N2 O2 c1cc(ccc1[....
36 3B7U - KEL C14 H18 N2 O5 C[C@@H](C(....
37 3FTY ic50 = 619 uM 3IP C12 H12 N2 O c1ccc(cc1)....
38 3FTU ic50 = 247 uM RE2 C14 H14 O3 c1cc(ccc1C....
39 3FH7 Kd = 25 nM 25P C21 H23 Cl N O4 c1cc(ccc1O....
40 3FUJ ic50 = 234 uM 00G C14 H14 N2 O c1ccn(c1)C....
41 3FU0 ic50 = 5308 uM 22F C12 H8 F N O c1cc(ccc1C....
42 3FH5 ic50 = 87 nM 24P C18 H21 N O c1ccc(cc1)....
43 3CHO ic50 = 280 nM 4BG C15 H16 N2 O2 c1ccc(cc1)....
44 3FUD ic50 = 1077 uM 692 C12 H13 N S CNCc1ccccc....
45 3FU3 ic50 = 1443 uM 92G C9 H8 N2 O S c1cc(ccc1c....
46 4MKT Ki = 2.3 uM 1V6 C16 H14 N2 S c1ccc(cc1)....
47 5NI2 - DJ3 C20 H30 O3 CCCCC/C=CC....
48 1GW6 - BES C16 H24 N2 O4 CC(C)C[C@@....
49 4GAA - BES C16 H24 N2 O4 CC(C)C[C@@....
50% Homology Family (50)
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 6END ic50 = 0.133 uM BGK C13 H8 N2 O2 S c1cc2c(nc1....
5 3FUI ic50 = 0.157 uM 812 C18 H22 N2 O c1ccc(cc1)....
6 3FU5 ic50 = 75.2 uM 492 C9 H9 N S2 c1cc(sc1)c....
7 2R59 Ki = 6.5 nM PH0 C27 H31 N2 O5 P c1ccc(cc1)....
8 5N3W ic50 = 0.5 uM 8KW C15 H16 O3 COc1cc(cc(....
9 3CHP ic50 = 5400 nM 4BO C17 H18 N2 O4 c1ccc(cc1)....
10 4L2L Ki = 2.3 uM 1V6 C16 H14 N2 S c1ccc(cc1)....
11 1HS6 - BES C16 H24 N2 O4 CC(C)C[C@@....
12 6ENB - PRO GLY PRO n/a n/a
13 3B7T - ARG ALA ARG n/a n/a
14 3B7R Ki = 20 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
15 3FUN ic50 = 0.189 uM 798 C22 H21 N O2 S c1cc(ccc1c....
16 3FTX - BES C16 H24 N2 O4 CC(C)C[C@@....
17 5NI4 - DJ3 C20 H30 O3 CCCCC/C=CC....
18 3CHR ic50 = 61 nM 4BS C17 H20 N2 O2 c1ccc(cc1)....
19 3B7S - ARG SER ARG n/a n/a
20 2VJ8 Ki = 0.002 uM HA2 C22 H28 N2 O5 c1ccc(cc1)....
21 3FUH - BES C16 H24 N2 O4 CC(C)C[C@@....
22 5AEN ic50 = 0.06 uM DP8 C16 H19 N O2 CN(C)CCOc1....
23 4MS6 - 28T C13 H20 N2 O4 C1C[C@H](N....
24 3FUE ic50 = 1510 uM 11S C8 H6 Cl N c1cc2c(cc[....
25 3FH8 ic50 = 180 nM 27P C19 H23 N O c1ccc(cc1)....
26 5BPP ic50 = 15.86 uM A4Z C12 H17 N O3 CCCCOc1ccc....
27 3FTZ - 848 C12 H12 N2 O c1ccc(c(c1....
28 5NI6 - DJ3 C20 H30 O3 CCCCC/C=CC....
29 3FTV ic50 = 1667 uM 11X C12 H12 N2 c1ccc(cc1)....
30 3CHQ ic50 = 20 nM 4BQ C18 H20 N2 O4 c1ccc(cc1)....
31 3FUL ic50 = 199 uM 52D C18 H20 N2 O2 c1cc(ccc1C....
32 3FTS ic50 = 212 uM STL C14 H12 O3 c1cc(ccc1C....
33 3FHE - 28P C20 H25 N O3 C[N@@](CCC....
34 6ENC ic50 = 0.019 uM BGW C20 H20 N2 O3 S c1ccc2c(c1....
35 3FUM ic50 = 170 uM 80A C18 H22 N2 O2 c1cc(ccc1[....
36 3B7U - KEL C14 H18 N2 O5 C[C@@H](C(....
37 3FTY ic50 = 619 uM 3IP C12 H12 N2 O c1ccc(cc1)....
38 3FTU ic50 = 247 uM RE2 C14 H14 O3 c1cc(ccc1C....
39 3FH7 Kd = 25 nM 25P C21 H23 Cl N O4 c1cc(ccc1O....
40 3FUJ ic50 = 234 uM 00G C14 H14 N2 O c1ccn(c1)C....
41 3FU0 ic50 = 5308 uM 22F C12 H8 F N O c1cc(ccc1C....
42 3FH5 ic50 = 87 nM 24P C18 H21 N O c1ccc(cc1)....
43 3CHO ic50 = 280 nM 4BG C15 H16 N2 O2 c1ccc(cc1)....
44 3FUD ic50 = 1077 uM 692 C12 H13 N S CNCc1ccccc....
45 3FU3 ic50 = 1443 uM 92G C9 H8 N2 O S c1cc(ccc1c....
46 4MKT Ki = 2.3 uM 1V6 C16 H14 N2 S c1ccc(cc1)....
47 5NI2 - DJ3 C20 H30 O3 CCCCC/C=CC....
48 1GW6 - BES C16 H24 N2 O4 CC(C)C[C@@....
49 4GAA - BES C16 H24 N2 O4 CC(C)C[C@@....
50 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 0.447761 0.756098
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 with APoc: 104
This union binding pocket(no: 1) in the query (biounit: 4gaa.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4RP9 ASC 0.860215
2 3HBV ALA LYS ALA SER GLN ALA ALA 1.2987
3 4MRP GSH 1.31363
4 1Y79 LYS TRP 1.80624
5 4K79 GAL A2G 1.81818
6 5K2M ADP 1.8315
7 5E9G GLV 1.96429
8 5L44 K26 2.13465
9 4BXK 1IU 2.13465
10 1HG4 LPP 2.15054
11 3Q2H QHF 2.3569
12 1FBL HTA 2.7027
13 1KAP GLY SER ASN SER 2.71399
14 5JF2 SF7 2.94118
15 4EOX 0S5 2.95567
16 2YB9 HA0 2.95567
17 2NYA MGD 2.95567
18 4DV8 0LX 3.04183
19 3M6P BB2 3.10881
20 4TMN 0PK 3.16456
21 1LQY BB2 3.26087
22 3G5K BB2 3.27869
23 3DWB RDF 3.28407
24 2ZCQ B65 3.41297
25 5UGW GSH 3.42857
26 1KUK PCA LYS TRP 3.44828
27 3WV1 WHH 3.50877
28 4AR8 IP8 GLY PRO ALA 3.5533
29 1RM0 NAI 3.56473
30 1RM0 D6P 3.56473
31 4B52 RDF 3.61842
32 1SW0 PGA 3.62903
33 3AQT RCO 3.67347
34 2J9L ATP 3.78378
35 2Q6B HR2 4.08163
36 5Z3I ADE 4.15094
37 1R55 097 4.20561
38 4CA5 3EF 4.24448
39 4WKI 3PW 4.25532
40 2OUA AES 4.25532
41 3ZVS MLI 4.375
42 1HFS L04 4.375
43 3C88 ARG ARG GLY CYS NH2 4.39815
44 2BP1 FLC 4.44444
45 5X30 HCS 4.52261
46 3UWB BB2 4.54545
47 2J83 BAT 4.58015
48 4YZ5 SLT 4.5977
49 4DR9 BB2 4.6875
50 5O7E 9NB 4.83461
51 5NM7 GLY 4.88722
52 3D3X ARG ILE MET GLU NH2 4.91803
53 1S17 GNR 5
54 4WZV E40 5
55 2V57 PRL 5.26316
56 1RM8 BAT 5.32544
57 1YP1 LYS ASN LEU 5.44554
58 4JE7 BB2 5.58376
59 3AHO 3A2 5.67376
60 2GBB CIT 5.76923
61 2OKL BB2 5.94595
62 1Q3A NGH 6.06061
63 1VKO NAD 6.33147
64 4K90 MLA 6.42674
65 5ZM0 FAD 6.4833
66 5MTE BB2 6.56934
67 5LWY OLB 6.72269
68 4AIG FLX 6.96517
69 5A0R ACE GLU VAL ASN PRO 7.07071
70 4DD8 BAT 7.21154
71 1ZVX FIN 7.36196
72 2W14 WR2 7.42574
73 3O01 DXC 7.46753
74 3E3U NVC 7.61421
75 1ATL 0QI 7.92079
76 3UEC ALA ARG TPO LYS 8.21918
77 2TCL RO4 8.28402
78 4IN9 SER TRP PHE PRO 8.43373
79 3KO0 TFP 8.91089
80 5H0U HIS HIS HIS HIS HIS HIS 9.41177
81 1G27 BB1 9.52381
82 2NV2 GLN 9.80392
83 1Q1Y BB2 9.94764
84 1RL4 BRR 10.1064
85 1ONI BEZ 10.1449
86 3CM2 X23 10.7692
87 2FV5 541 11.1111
88 1BKC INN 11.3281
89 1WS1 BB2 11.5385
90 5C1M OLC 12.5
91 5N26 CPT 12.6374
92 1UHK CZN 13.089
93 1MMQ RRS 13.5294
94 1ZED PNP 14.6694
95 1ECM TSA 16.5138
96 3G6N MET ALA SER 17.801
97 5HWV MBN 21.5385
98 4KX8 L2O VAL VAL ASP 23.1527
99 5M36 9SZ 23.6842
100 5ZI7 GLU 28.243
101 4QHP 32Q 28.4072
102 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 29.2282
103 4ZW3 4S9 31.5271
104 2ZXG S23 33.0049
Pocket No.: 2; Query (leader) PDB : 4GAA; Ligand: BES; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 4gaa.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1UZ4 IFL 1.81818
2 5KD8 TNR 1.9678
3 2PO3 T4K 2.35849
4 1OFD FMN 2.62726
5 1OFD AKG 2.62726
6 1V97 MTE 2.95567
7 4ANP 3QI 3.39506
8 2CIX CEJ 4.01338
9 2BHW NEX 4.31034
10 3QPB URA 4.96454
11 5EYW PGA 6.4257
12 4BAE RWX 7.31707
13 6CED EYA 10.2804
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