Receptor
PDB id Resolution Class Description Source Keywords
3B7S 1.47 Å EC: 3.3.2.6 [E296Q]LTA4H IN COMPLEX WITH RSR SUBSTRATE HOMO SAPIENS TRANSITION STATE ANALOGUE PEPTIDE HYDROLYSIS HYDROLASE LEUKOTRIENE BIOSYNTHESIS METAL-BINDING METALLOPROTEASE MULTIFUNCTIONAL ENZYME PROTEASE TRIPEPTIDE SUBSTRATE
Ref.: STRUCTURE-BASED DISSECTION OF THE ACTIVE SITE CHEMI LEUKOTRIENE A4 HYDROLASE: IMPLICATIONS FOR M1 AMINOPEPTIDASES AND INHIBITOR DESIGN. CHEM.BIOL. V. 15 920 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:804;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
ARG SER ARG B:800;
Valid;
none;
submit data
419.487 n/a O=C([...
GOL A:805;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
YB A:803;
Invalid;
none;
submit data
173.04 Yb [Yb+3...
ZN A:701;
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
2VJ8 1.8 Å EC: 3.3.2.6 COMPLEX OF HUMAN LEUKOTRIENE A4 HYDROLASE WITH A HYDROXAMIC ACID INHIBITOR HOMO SAPIENS HYDROXAMIC ACID LEUKOTRIENE HYDROLASE ZINC PROTEASE HYDROLASE METALLOPROTEASE
Ref.: CRYSTAL STRUCTURES OF LEUKOTRIENE A4 HYDROLASE IN COMPLEX WITH CAPTOPRIL AND TWO COMPETITIVE TIGHT-BINDING INHIBITORS FASEB J. V. 16 1648 2002
Members (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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@@....
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: ARG SER ARG; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG SER ARG 1 1
2 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.75 0.87234
3 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.625 0.854167
4 LYS SER LYS 0.62069 0.791667
5 LYS ARG LYS 0.619048 0.833333
6 ARG GLU 0.610169 0.829787
7 ARG ASP 0.603448 0.851064
8 ALA ARG 0.578947 0.808511
9 ARG ARG ALA ALA 0.544118 0.854167
10 ARG VAL 0.52459 0.77551
11 ARG ARG ARG ARG ARG ARG ARG ARG 0.514706 0.829787
12 MET ALA ARG 0.514286 0.754717
13 ARG ASP ALA ALA 0.485714 0.854167
14 THR ALA ARG M3L SER THR 0.480519 0.704918
15 VAL ALA ARG SER 0.479452 0.877551
16 ALA ARG LYS LEU ASP 0.474359 0.773585
17 ARG GLU ALA ALA 0.472973 0.816327
18 ARG ASP ARG ALA ALA LYS LEU 0.4625 0.769231
19 CYS THR PRO SER ARG 0.457447 0.741935
20 ARG LEU GLY GLU SER 0.457143 0.711538
21 ARG ARG GLY LEU NH2 0.454545 0.75
22 ARG ARG GLY CYS NH2 0.453333 0.795918
23 ALA GLN PHE SER ALA SER ALA SER ARG 0.451613 0.884615
24 ARG GLY THR 0.450704 0.84
25 LYS LYS LYS 0.444444 0.666667
26 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.44186 0.884615
27 LYS LYS 0.440678 0.604167
28 LYS DAB LYS 0.4375 0.653061
29 LYS DPP LYS 0.4375 0.673469
30 ARG ARG GLY ILE NH2 0.435897 0.75
31 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.435897 0.897959
32 LYS ARG LYS ARG LYS ARG LYS ARG 0.434211 0.8125
33 GLU PRO GLY GLY SER ARG 0.43299 0.737705
34 LYS ASN LYS 0.432836 0.7
35 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.431818 0.884615
36 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.43038 0.745098
37 LYS ALA ALA ARG ALY SER ALA PRO ALA 0.426829 0.846154
38 ARG ARG GLY MET NH2 0.425 0.709091
39 LYS CYS LYS 0.424242 0.693878
40 ARG ARG ARG GLU THR GLN VAL 0.423529 0.862745
41 ARG ALA ARG 0.422535 0.808511
42 ARG LEU TRP SER 0.421053 0.704918
43 LYS GLN LYS 0.42029 0.673469
44 LYS ASP LYS 0.41791 0.673469
45 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.416667 0.8
46 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.414141 0.754098
47 GLU ARG GLY SER GLY ARG 0.413793 0.938776
48 ALA PTR ARG 0.411765 0.672131
49 LYS LEU LYS 0.411765 0.615385
50 LYS NVA LYS 0.411765 0.627451
51 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.410959 0.833333
52 ARG GLY ASP 0.410959 0.854167
53 GLN ARG SER THR SEP THR 0.410526 0.807018
54 LYS ALA ALA ARG M3L SER ALA 0.410526 0.737705
55 LYS GLU LYS 0.405797 0.653061
56 LYS NLE LYS 0.405797 0.615385
57 ARG ILE ALA ALA ALA 0.405405 0.74
58 ALA LYS GLU LYS SER ASP 0.405063 0.795918
59 ARG ARG ARG ARG SER TRP TYR 0.4 0.725806
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VJ8; Ligand: HA2; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 2vj8.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CV2 OXL 0.03723 0.40716 1.31579
2 1IH7 GMP 0.04548 0.40613 1.96399
3 5AMC GLY NIY 0.02191 0.42326 2.45499
4 3D3X ARG ILE MET GLU NH2 0.007643 0.41487 2.8103
5 2DW7 SRT 0.0373 0.40715 3.08483
6 4K90 MLA 0.01648 0.44298 3.72093
7 5KDX GAL TNR 0.01906 0.43408 3.76432
8 1L5Y BEF 0.04051 0.4001 3.87097
9 3Q2H QHF 0.0006161 0.47526 4.0404
10 1NC4 DOF 0.01892 0.43409 4.0724
11 4WKI 3PW 0.0001421 0.52682 4.25532
12 2FN8 RIP 0.04532 0.4115 4.29043
13 1S17 GNR 0.0008367 0.46906 4.44444
14 3UWB BB2 0.01515 0.4017 5.19481
15 1G27 BB1 0.000735 0.47169 6.54762
16 1LQY BB2 0.0006044 0.4801 7.06522
17 5V4R MGT 0.001182 0.49804 7.40741
18 3E3U NVC 0.0001621 0.51807 8.12183
19 4L80 OXL 0.03919 0.40116 8.33333
20 2FV5 541 0.002463 0.41624 11.1111
21 1WS1 BB2 0.0003135 0.49863 12.1795
22 1RL4 BRR 0.001602 0.48958 12.234
23 2VWA PTY 0.03032 0.42786 12.8713
24 5DCH 1YO 0.03674 0.41728 14.5833
25 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.00004254 0.47468 21.4403
26 4KX8 L2O VAL VAL ASP 0.000001004 0.42559 22.4223
27 4QHP 32Q 0.0000003147 0.44723 24.5499
28 2ZXG S23 0.0000001205 0.48095 25.0409
29 4ZW3 4S9 0.0000003883 0.50591 31.0966
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