Receptor
PDB id Resolution Class Description Source Keywords
3FTU 1.9 Å EC: 3.3.2.6 LEUKOTRIENE A4 HYDROLASE IN COMPLEX WITH DIHYDRORESVERATROL HOMO SAPIENS LEUKOTRIENE A4 HYDROLASE LTA4H FRAGMENT CRYSTALLOGRAPHY FOF LIFE FOL RESVERATROL ALTERNATIVE SPLICING CYTOPLASMHYDROLASE LEUKOTRIENE BIOSYNTHESIS METAL-BINDING METALLOMULTIFUNCTIONAL ENZYME POLYMORPHISM PROTEASE ZINC
Ref.: DISCOVERY OF LEUKOTRIENE A4 HYDROLASE INHIBITORS US METABOLOMICS BIASED FRAGMENT CRYSTALLOGRAPHY. J.MED.CHEM. V. 52 4694 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:801;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
IMD A:802;
Invalid;
none;
submit data
69.085 C3 H5 N2 c1c[n...
RE2 A:710;
Valid;
none;
ic50 = 247 uM
230.259 C14 H14 O3 c1cc(...
YB A:702;
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 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 > 2000 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 > 2000 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 > 2000 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 (2D)
Ligand no: 1; Ligand: RE2; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 RE2 1 1
2 HPP 0.4 0.615385
Similar Ligands (3D)
Ligand no: 1; Ligand: RE2; Similar ligands found: 182
No: Ligand Similarity coefficient
1 STL 0.9849
2 IEE 0.9721
3 BVB 0.9667
4 PIT 0.9579
5 RE4 0.9479
6 8KW 0.9474
7 83D 0.9438
8 D8Y 0.9381
9 IW5 0.9321
10 LJ1 0.9315
11 1UA 0.9276
12 6IP 0.9269
13 V15 0.9265
14 0QR 0.9259
15 NX1 0.9223
16 TPM 0.9217
17 AEY 0.9216
18 LJ5 0.9193
19 IW3 0.9157
20 NXY 0.9120
21 MR6 0.9119
22 EMU 0.9110
23 N0H 0.9088
24 OSY 0.9080
25 OA5 0.9077
26 6H2 0.9077
27 4P9 0.9075
28 LJ2 0.9067
29 IW4 0.9063
30 2M7 0.9061
31 0OP 0.9060
32 7ZO 0.9038
33 YIP 0.9036
34 245 0.9028
35 D4G 0.9021
36 FY8 0.9014
37 SFY 0.9004
38 G2V 0.8994
39 ZEA 0.8993
40 L12 0.8991
41 OLU 0.8977
42 CMG 0.8968
43 BSU 0.8959
44 F18 0.8956
45 IW2 0.8954
46 7FZ 0.8936
47 AJ4 0.8936
48 1A6 0.8933
49 AJ6 0.8928
50 HPK 0.8923
51 SJR 0.8920
52 6EO 0.8919
53 KVD 0.8906
54 D8B 0.8903
55 NW1 0.8901
56 CIU 0.8899
57 HPZ 0.8896
58 5TU 0.8895
59 AOY 0.8894
60 S0B 0.8892
61 C0E 0.8888
62 3IP 0.8887
63 CDX 0.8874
64 4TX 0.8873
65 MJW 0.8872
66 0X2 0.8872
67 CWP 0.8865
68 4RG 0.8861
69 WCU 0.8854
70 A0R 0.8853
71 3RL 0.8853
72 8M5 0.8852
73 4YE 0.8850
74 T07 0.8846
75 NX5 0.8843
76 M16 0.8840
77 C1E 0.8837
78 LZ7 0.8832
79 NAR 0.8832
80 GJB 0.8831
81 JBB 0.8827
82 D59 0.8822
83 DZ2 0.8822
84 C4F 0.8814
85 RNK 0.8814
86 DZ3 0.8812
87 0ON 0.8809
88 9JT 0.8802
89 QC1 0.8801
90 1Q2 0.8799
91 F91 0.8798
92 A51 0.8796
93 WG8 0.8794
94 0XR 0.8791
95 Y27 0.8787
96 LU2 0.8785
97 T03 0.8781
98 KLS 0.8780
99 NNF 0.8779
100 LND 0.8773
101 SE5 0.8772
102 FBC 0.8768
103 ZRK 0.8765
104 IW1 0.8763
105 5S9 0.8759
106 HCC 0.8757
107 DTB 0.8755
108 DMB 0.8752
109 8WW 0.8751
110 ZYC 0.8749
111 FHV 0.8747
112 47V 0.8743
113 1Q1 0.8743
114 X8W 0.8741
115 NZ4 0.8741
116 2L1 0.8739
117 68B 0.8739
118 SFQ 0.8739
119 4CN 0.8734
120 NQE 0.8733
121 MRE 0.8733
122 TH1 0.8732
123 S0A 0.8731
124 O9T 0.8724
125 ZRL 0.8721
126 AGI 0.8717
127 YKN 0.8715
128 O9Z 0.8711
129 5RV 0.8708
130 U13 0.8707
131 LI7 0.8704
132 7G0 0.8704
133 ESJ 0.8700
134 DZ1 0.8699
135 2L2 0.8698
136 MR4 0.8698
137 BTN 0.8692
138 135 0.8686
139 MHB 0.8682
140 K0G 0.8677
141 XYP XYP 0.8673
142 HHV 0.8672
143 6BK 0.8668
144 MR5 0.8664
145 ZTW 0.8658
146 WA1 0.8657
147 J2N 0.8656
148 3TI 0.8656
149 246 0.8656
150 PW5 0.8655
151 BGK 0.8655
152 D26 0.8654
153 5ER 0.8647
154 LR2 0.8633
155 S7D 0.8633
156 5WK 0.8629
157 OUA 0.8622
158 CMP 0.8621
159 CBE 0.8621
160 AT2 0.8621
161 BMC 0.8621
162 LVB 0.8620
163 JP5 0.8617
164 IPJ 0.8617
165 U8K 0.8615
166 N5B 0.8612
167 C4E 0.8603
168 1V8 0.8600
169 8BD 0.8587
170 NQK 0.8582
171 J3B 0.8581
172 H35 0.8574
173 AHR AHR 0.8567
174 0QA 0.8566
175 EDZ 0.8564
176 AZB 0.8558
177 CWE 0.8556
178 25K 0.8554
179 ZW2 0.8549
180 LMZ 0.8532
181 6T5 0.8530
182 28C 0.8517
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: 1
This union binding pocket(no: 1) in the query (biounit: 2vj8.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 6Q4R HJ5 24.5499
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