Receptor
PDB id Resolution Class Description Source Keywords
3FUJ 1.9 Å EC: 3.3.2.6 LEUKOTRIENE A4 HYDROLASE IN COMPLEX WITH 5-[2-(1H-PYRROL-1- YL)ETHOXY]-1H-INDOLE HOMO SAPIENS LEUKOTRIENE A4 HYDROLASE LTA4H FRAGMENT CRYSTALLOGRAPHY FRAGMENTS OF LIFE FOL ALTERNATIVE SPLICING CYTOPLASM HYDROLASE LEUKOTRIENE BIOSYNTHESIS METAL-BINDING METALLOPROTEASE MULTIFUNCTIONAL ENZYME POLYMORPHISM PROTEASE ZINC
Ref.: DISCOVERY OF LEUKOTRIENE A4 HYDROLASE INHIBITORS USING 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
00G A:710;
 Valid;
 none;
 ic50 = 234 uM
226.274 C14 H14 N2 O c1ccn...
ACT A:801;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
IMD A:802;
A:803;
 Invalid;
Invalid;
 none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
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: 00G; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 00G 1 1
2 58Z 0.444444 0.698113
Similar Ligands (3D)
Ligand no: 1; Ligand: 00G; Similar ligands found: 252
No: Ligand Similarity coefficient
1 F91 0.9447
2 F41 0.9429
3 5V0 0.9351
4 2JP 0.9340
5 L12 0.9336
6 NFZ 0.9316
7 HPK 0.9303
8 BXS 0.9289
9 ZW2 0.9274
10 CX5 0.9266
11 HCC 0.9252
12 IAG 0.9250
13 MQS 0.9248
14 SVG 0.9243
15 JV5 0.9216
16 5ER 0.9215
17 M62 0.9198
18 MH5 0.9193
19 RKY 0.9185
20 ZEA 0.9175
21 JCQ 0.9164
22 4KN 0.9160
23 Q2S 0.9151
24 IPJ 0.9148
25 41L 0.9139
26 246 0.9139
27 4P9 0.9137
28 C0V 0.9136
29 9JH 0.9135
30 IJ4 0.9124
31 100 0.9123
32 4Z0 0.9121
33 PZX 0.9118
34 9RK 0.9117
35 EMU 0.9111
36 RK4 0.9108
37 BC3 0.9108
38 536 0.9095
39 NZ4 0.9094
40 5R9 0.9079
41 IPL 0.9074
42 4VC 0.9072
43 FTK 0.9068
44 NRG 0.9067
45 JVB 0.9063
46 20P 0.9063
47 BXB 0.9061
48 35K 0.9057
49 PW8 0.9050
50 F5N 0.9050
51 BZM 0.9043
52 BTS 0.9039
53 JVD 0.9038
54 SJR 0.9038
55 JP8 0.9037
56 5M2 0.9036
57 ESJ 0.9036
58 HPZ 0.9035
59 G27 0.9033
60 EYY 0.9033
61 MQR 0.9029
62 WDW 0.9026
63 JOT 0.9025
64 WG8 0.9022
65 HPX 0.9018
66 G50 0.9018
67 OGY 0.9018
68 ALJ 0.9015
69 OH7 0.9014
70 1Q2 0.9014
71 STS 0.9013
72 5V3 0.9005
73 C4F 0.9002
74 F6W 0.8998
75 9ME 0.8997
76 SCE 0.8992
77 S6I 0.8990
78 CT0 0.8989
79 JP5 0.8989
80 CWP 0.8983
81 BGK 0.8981
82 4ZW 0.8978
83 531 0.8976
84 JP3 0.8974
85 0H9 0.8971
86 IGP 0.8965
87 A9E 0.8964
88 PB2 0.8961
89 0RB 0.8952
90 KU1 0.8952
91 7ZO 0.8950
92 DTB 0.8950
93 QTK 0.8948
94 QUB 0.8948
95 7SB 0.8946
96 STV 0.8943
97 0XR 0.8937
98 14X 0.8933
99 RAY 0.8928
100 5HG 0.8927
101 4RG 0.8927
102 4YE 0.8917
103 GJW 0.8904
104 88S 0.8900
105 T03 0.8895
106 L02 0.8895
107 BUN 0.8887
108 7PS 0.8884
109 9X0 0.8883
110 FNT 0.8883
111 1AJ 0.8882
112 3IB 0.8875
113 T5J 0.8872
114 RPN 0.8869
115 1CE 0.8868
116 KWK 0.8861
117 D4X 0.8857
118 27K 0.8853
119 EWT 0.8852
120 HDI 0.8852
121 U55 0.8849
122 4YF 0.8847
123 1A6 0.8844
124 WA2 0.8844
125 9MK 0.8844
126 AD6 0.8838
127 IXG 0.8838
128 Q86 0.8837
129 FIP 0.8836
130 K3T 0.8835
131 D8I 0.8835
132 F7L 0.8835
133 JYN 0.8832
134 M25 0.8830
135 LIT 0.8824
136 0RY 0.8824
137 3NM 0.8824
138 7HV 0.8823
139 KWV 0.8822
140 EEK 0.8821
141 0V7 0.8821
142 TPM 0.8816
143 109 0.8815
144 PHQ ALA 0.8814
145 D8W 0.8814
146 OGM 0.8814
147 U73 0.8810
148 GJG 0.8810
149 D5F 0.8805
150 JE7 0.8801
151 OJP 0.8800
152 12R 0.8799
153 OX3 0.8798
154 IMI 0.8798
155 EP1 0.8795
156 CMZ 0.8793
157 6Q9 0.8792
158 FZ3 0.8791
159 6U5 0.8786
160 WCU 0.8783
161 C1E 0.8782
162 G30 0.8777
163 FQY 0.8775
164 4WA 0.8772
165 MFY 0.8770
166 1UA 0.8768
167 RNP 0.8767
168 KTV 0.8766
169 4TX 0.8766
170 6XR 0.8764
171 4JV 0.8764
172 S0B 0.8764
173 BTQ 0.8763
174 0OM 0.8763
175 DIH 0.8761
176 X8W 0.8761
177 RB7 0.8761
178 TCT 0.8755
179 QEI 0.8754
180 87F 0.8753
181 8WW 0.8749
182 EXP 0.8741
183 80R 0.8740
184 SHM 0.8739
185 CHJ 0.8738
186 2OX 0.8734
187 C0E 0.8728
188 1HX 0.8728
189 7PJ 0.8725
190 15I 0.8724
191 IEE 0.8723
192 E1F 0.8723
193 0OP 0.8722
194 P9L 0.8721
195 BFS 0.8720
196 A6E 0.8720
197 D4O 0.8716
198 250 0.8716
199 LFK 0.8713
200 ND5 0.8704
201 D9Q 0.8701
202 OA5 0.8699
203 ZYC 0.8699
204 873 0.8699
205 5EZ 0.8697
206 856 0.8686
207 9F5 0.8682
208 GJE 0.8679
209 BMC 0.8678
210 TQ4 0.8678
211 QUG 0.8670
212 E90 0.8669
213 BSV 0.8669
214 3D3 0.8668
215 6FX 0.8667
216 JCL 0.8666
217 1Q1 0.8659
218 6DH 0.8657
219 5MX 0.8652
220 3CX 0.8651
221 6NF 0.8651
222 WDU 0.8650
223 NC4 0.8649
224 S8P 0.8648
225 1KJ 0.8647
226 RPI 0.8644
227 9KL 0.8642
228 HHB 0.8632
229 D9T 0.8631
230 SX2 0.8627
231 TBJ 0.8623
232 VHH 0.8619
233 K5D 0.8618
234 SB9 0.8614
235 ON1 0.8614
236 K97 0.8606
237 EBB 0.8605
238 43G 0.8597
239 HAU 0.8594
240 JGY 0.8593
241 OVS 0.8593
242 53N 0.8590
243 6KJ 0.8586
244 MT6 0.8579
245 7XX 0.8575
246 TQT 0.8546
247 HY7 0.8541
248 94X 0.8540
249 3KJ 0.8538
250 NVZ 0.8535
251 5R8 0.8526
252 F21 0.8510
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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