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Receptor
PDB id Resolution Class Description Source Keywords
5AEN 1.86 Å EC: 3.3.2.6 STRUCTURE OF HUMAN LEUKOTRIENE A4 HYDROLASE IN COMPLEX WITH INHIBITOR DIMETHYL(2-(4-PHENOXYPHENOXY)ETHYL)AMINE HOMO SAPIENS HYDROLASE LEUKOTRIENE (LT) A4 HYDROLASE/AMINOPEPTIDASE LTA
Ref.: PENG: A NEURAL GAS-BASED APPROACH FOR PHARMACOPHORE ELUCIDATION. METHOD DESIGN, VALIDATION AND VIRTUAL SCREENING FOR NOVEL LIGANDS OF LTA4H. J.CHEM.INF.MODEL. V. 55 284 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DP8 A:611;
Valid;
none;
ic50 = 0.06 uM
257.328 C16 H19 N O2 CN(C)...
YB A:616;
A:614;
A:615;
A:613;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
173.04 Yb [Yb+3...
IMD A:617;
A:618;
Invalid;
Invalid;
none;
none;
submit data
69.085 C3 H5 N2 c1c[n...
ZN A:612;
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 INHIBITOR HOMO SAPIENS HYDROXAMIC ACID LEUKOTRIENE HYDROLASE ZINC PROTEASE HYDRMETALLOPROTEASE
Ref.: CRYSTAL STRUCTURES OF LEUKOTRIENE A4 HYDROLASE IN C WITH CAPTOPRIL AND TWO COMPETITIVE TIGHT-BINDING IN FASEB J. V. 16 1648 2002
Members (48)
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 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@@....
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: DP8; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 DP8 1 1
2 OHT 0.47619 0.853659
3 TXF 0.428571 0.76087
4 9AG 0.411765 0.621622
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VJ8; Ligand: HA2; Similar sites found with APoc: 153
This union binding pocket(no: 1) in the query (biounit: 2vj8.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 1ON3 DXX 1.14723
3 5KD8 TNR 1.25224
4 3CV2 OXL 1.31579
5 4DV8 0LX 1.3308
6 5O7E 9NB 1.52672
7 5GZ9 MAN 1.63934
8 1KAP GLY SER ASN SER 1.67015
9 4RHP PEF 1.70213
10 3HBV ALA LYS ALA SER GLN ALA ALA 1.94805
11 1IH7 GMP 1.96399
12 3ZOK GLY 2.1164
13 3CMJ SRT 2.15054
14 2BWN SIN 2.24439
15 5L44 K26 2.45499
16 5AMC GLY NIY 2.45499
17 5MZI FYK 2.60304
18 5K62 ASN VAL 2.61438
19 5KOD IAC 2.61866
20 4KVL PLM 2.61866
21 3NB0 G6P 2.61866
22 3OJI PYV 2.6455
23 3HW5 AMP 2.68199
24 1ZED PNP 2.68595
25 1FBL HTA 2.7027
26 3D3X ARG ILE MET GLU NH2 2.8103
27 1KUK PCA LYS TRP 2.95567
28 4AR8 IP8 GLY PRO ALA 3.04569
29 2J83 BAT 3.05344
30 2DW7 SRT 3.08483
31 5W3Y ACO 3.125
32 4D4U FUC GAL NAG 3.1746
33 5JIB OIA 3.2641
34 1R55 097 3.27103
35 3DWB RDF 3.27332
36 3G5K BB2 3.27869
37 4RKK GLC GLC GLC GLC GLC GLC 3.31325
38 5F1V 3VN 3.367
39 5NV9 SLB 3.42742
40 5JF2 SF7 3.43137
41 4TMN 0PK 3.48101
42 3O01 DXC 3.57143
43 4Z87 GDP 3.61905
44 4I90 CHT 3.63036
45 4K90 MLA 3.72093
46 5KDX GAL TNR 3.76432
47 5A4W QCT 3.77358
48 4L9Z OXL 3.83481
49 1L5Y BEF 3.87097
50 4B52 RDF 3.94737
51 4PPF FLC 4
52 3G4G D71 4.038
53 3Q2H QHF 4.0404
54 1NC4 DOF 4.0724
55 1NC2 DOE 4.0724
56 1TL2 NDG 4.23729
57 4WKI 3PW 4.25532
58 2FN8 RIP 4.29043
59 4DD8 BAT 4.32692
60 4XYM A12 4.34783
61 3AHO 3A2 4.43262
62 1S17 GNR 4.44444
63 1C9K 5GP 4.44444
64 2BP1 FLC 4.44444
65 2ZQO NGA 4.61538
66 3M6P BB2 4.66321
67 5I49 2KH 4.6875
68 2V57 PRL 4.73684
69 1R6N 434 4.73934
70 4G0P U5P 4.7619
71 1YP1 LYS ASN LEU 4.9505
72 4WZV E40 5
73 2AOU CQA 5.13699
74 1NU4 MLA 5.15464
75 6C0B MLI 5.17241
76 3UWB BB2 5.19481
77 2TCL RO4 5.32544
78 2GWH PCI 5.36913
79 1Y79 LYS TRP 5.40098
80 3EYY MLI 5.51724
81 5M37 9SZ 5.65217
82 5M36 9SZ 5.67686
83 1YGC 905 5.90551
84 5LX9 OLB 5.98592
85 1Q3A NGH 6.06061
86 1LOP SIN ALA PRO ALA NIT 6.09756
87 3AB4 THR 6.17978
88 5VMC SIA GAL NAG 6.28272
89 4G86 BNT 6.33803
90 2GBB CIT 6.41026
91 2OKL BB2 6.48649
92 1G27 BB1 6.54762
93 5MTE BB2 6.56934
94 2YB9 HA0 6.71031
95 1LQY BB2 7.06522
96 5V4R MGT 7.40741
97 5UGW GSH 7.42857
98 3KIF GDL 7.54717
99 1HBK MYR 7.86517
100 4XJ7 ADN 7.86517
101 6BTN E8M 7.92079
102 3F8C HT1 7.93651
103 3E3U NVC 8.12183
104 2NV2 GLN 8.16327
105 5H0U HIS HIS HIS HIS HIS HIS 8.23529
106 1B09 PC 8.25243
107 4L80 OXL 8.33333
108 4JE7 BB2 8.62944
109 1RM8 BAT 8.87574
110 4LIK CIT 8.92857
111 2J9L ATP 9.18919
112 1V7Z CRN 9.23077
113 2G50 ALA 9.24528
114 5Y02 HBX 9.34579
115 3KO0 TFP 9.90099
116 2DT9 THR 10.1796
117 2W14 WR2 10.396
118 1ATL 0QI 10.396
119 5C2N NAG 10.4167
120 4EOX 0S5 10.8374
121 1Q1Y BB2 10.9948
122 2FV5 541 11.1111
123 1BKC INN 11.3281
124 3N7S 3N7 11.4583
125 5CIC 51R 11.5646
126 4AIG FLX 11.9403
127 5C9J DAO 12.1212
128 1WS1 BB2 12.1795
129 1RL4 BRR 12.234
130 4V3I ASP LEU THR ARG PRO 12.8405
131 2VWA PTY 12.8713
132 3KIH GDL 13.4021
133 1MMQ RRS 13.5294
134 5DCH 1YO 14.5833
135 4ZGM 32M 14.7541
136 5ZQ4 AMP 15.3846
137 4DR9 BB2 17.1875
138 5LWY OLB 19.6262
139 5IXB LGA 20.3704
140 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 21.4403
141 2Y69 CHD 22.2222
142 4KX8 L2O VAL VAL ASP 22.4223
143 4QHP 32Q 24.5499
144 2ZXG S23 25.0409
145 5ZI7 GLU 27.1686
146 3RET PYR 27.7228
147 3RET SAL 27.7228
148 5Z84 CHD 29.7872
149 5ZCO CHD 29.7872
150 5W97 CHD 29.7872
151 4ZW3 4S9 31.0966
152 3ZVS MLI 34.375
153 3KPE TM3 37.2549
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