Receptor
PDB id Resolution Class Description Source Keywords
6END 2.24 Å EC: 3.3.2.6 LTA4 HYDROLASE IN COMPLEX WITH COMPOUND15 HOMO SAPIENS LTA4H INHIBITOR HYDROLASE
Ref.: FEASIBILITY AND PHYSIOLOGICAL RELEVANCE OF DESIGNIN POTENT AMINOPEPTIDASE-SPARING LEUKOTRIENE A4 HYDROL INHIBITORS. SCI REP V. 7 13591 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:701;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
IMD A:705;
A:706;
 Invalid;
Invalid;
 none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
BGK A:707;
 Valid;
 none;
 ic50 = 0.133 uM
256.28 C13 H8 N2 O2 S c1cc2...
ACT A:702;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
YB A:704;
A:703;
 Invalid;
Invalid;
 none;
none;
 submit data
173.04 Yb [Yb+3...
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: BGK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BGK 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BGK; Similar ligands found: 249
No: Ligand Similarity coefficient
1 OUL 0.9486
2 5R8 0.9389
3 PFT 0.9389
4 DBE 0.9320
5 DCN 0.9286
6 TPM 0.9271
7 9HK 0.9255
8 A8K 0.9248
9 TCT 0.9240
10 9ME 0.9229
11 0QX 0.9214
12 4P9 0.9175
13 5R9 0.9173
14 4EU 0.9165
15 QTJ 0.9154
16 Y27 0.9135
17 WCU 0.9112
18 JE7 0.9098
19 80R 0.9095
20 9JH 0.9090
21 9W7 0.9088
22 F41 0.9087
23 20P 0.9081
24 PV2 0.9077
25 TYP 0.9075
26 27M 0.9070
27 FT3 0.9069
28 F91 0.9064
29 9MK 0.9062
30 9RK 0.9052
31 QTV 0.9047
32 BZM 0.9045
33 UV4 0.9044
34 0OM 0.9040
35 8OB 0.9036
36 CHJ 0.9031
37 SJR 0.9028
38 IPJ 0.9026
39 KWV 0.9012
40 FZ3 0.9010
41 PZX 0.9000
42 TCL 0.9000
43 PV1 0.8996
44 ESJ 0.8991
45 ZW2 0.8981
46 00G 0.8981
47 2JP 0.8981
48 H48 0.8979
49 VIB 0.8978
50 FT1 0.8976
51 8OE 0.8972
52 HPX 0.8970
53 SVG 0.8968
54 CHV 0.8964
55 TVC 0.8963
56 JCQ 0.8963
57 F5N 0.8962
58 M62 0.8962
59 4KN 0.8960
60 7ZO 0.8954
61 7PS 0.8949
62 T5J 0.8947
63 0MB 0.8946
64 FB4 0.8945
65 5NR 0.8944
66 C6Z 0.8942
67 41L 0.8941
68 S0F 0.8935
69 RKY 0.8934
70 OJD 0.8932
71 EMU 0.8923
72 FT2 0.8923
73 797 0.8922
74 GJG 0.8916
75 A9E 0.8914
76 IEE 0.8907
77 MQR 0.8905
78 WDW 0.8895
79 C4F 0.8893
80 PV8 0.8890
81 RF2 0.8887
82 CT0 0.8886
83 XYS XYS 0.8886
84 G8V 0.8885
85 YUG 0.8884
86 97K 0.8883
87 B5A 0.8871
88 KUP 0.8868
89 5WK 0.8866
90 L02 0.8866
91 WDU 0.8865
92 JF5 0.8861
93 SCE 0.8861
94 BSU 0.8858
95 272 0.8856
96 Q2S 0.8855
97 J84 0.8853
98 U4J 0.8852
99 2OH 0.8851
100 LVY 0.8849
101 TVZ 0.8849
102 2L1 0.8843
103 FQY 0.8842
104 IXF 0.8839
105 S46 0.8838
106 DE7 0.8832
107 5WW 0.8831
108 STV 0.8829
109 JGY 0.8826
110 A9B 0.8825
111 0QR 0.8825
112 A7Q 0.8825
113 OUA 0.8823
114 OA5 0.8818
115 FCW 0.8813
116 LI4 0.8812
117 20D 0.8812
118 HH6 0.8811
119 BSB 0.8807
120 JFS 0.8806
121 D2S 0.8803
122 JSX 0.8802
123 F6B 0.8797
124 91F 0.8794
125 RK4 0.8794
126 Q92 0.8793
127 4PG 0.8790
128 WLH 0.8789
129 0XR 0.8788
130 4JV 0.8787
131 WDX 0.8786
132 QRP 0.8782
133 A63 0.8781
134 9X0 0.8779
135 QRN 0.8777
136 KHP 0.8773
137 MW5 0.8772
138 QTK 0.8770
139 QTD 0.8767
140 LVP 0.8765
141 X8W 0.8765
142 MQS 0.8764
143 9AG 0.8761
144 TCW 0.8754
145 DFL 0.8751
146 SOJ 0.8748
147 43G 0.8748
148 2JX 0.8747
149 11X 0.8747
150 R7T 0.8747
151 3IP 0.8746
152 6U5 0.8745
153 22F 0.8738
154 4AU 0.8736
155 H0V 0.8734
156 9N2 0.8730
157 FNT 0.8729
158 MBE 0.8726
159 8MF 0.8726
160 PV0 0.8721
161 IXG 0.8719
162 0SZ 0.8718
163 NAL 0.8717
164 5TO 0.8714
165 4VC 0.8713
166 7XX 0.8712
167 FSB 0.8711
168 ZEA 0.8708
169 JOT 0.8707
170 AD6 0.8706
171 LFK 0.8698
172 GQZ 0.8697
173 KWD 0.8697
174 4KC 0.8693
175 H35 0.8693
176 KFS 0.8690
177 4YE 0.8686
178 SNJ 0.8685
179 BXZ 0.8685
180 C4E 0.8682
181 47V 0.8680
182 H5E 0.8674
183 U55 0.8672
184 JVD 0.8671
185 BFS 0.8669
186 848 0.8666
187 ZEZ 0.8664
188 DX6 0.8663
189 7KE 0.8661
190 TCC 0.8661
191 FL9 0.8659
192 G50 0.8658
193 D9Q 0.8657
194 RE2 0.8655
195 EAT 0.8655
196 ACJ 0.8653
197 W1G 0.8651
198 43J 0.8651
199 S1D 0.8651
200 4YF 0.8650
201 IXE 0.8647
202 DFV 0.8645
203 1AJ 0.8645
204 P2L 0.8645
205 E9P 0.8641
206 IGP 0.8640
207 LOX XYP 0.8639
208 NK5 0.8639
209 PV4 0.8634
210 EMF 0.8631
211 6DQ 0.8631
212 K4T 0.8629
213 ZYC 0.8626
214 BXB 0.8626
215 ASE 0.8625
216 613 0.8624
217 96Z 0.8620
218 D25 0.8620
219 1GO 0.8620
220 HA6 0.8619
221 E98 0.8616
222 HPK 0.8615
223 S45 0.8615
224 XYP XDN 0.8613
225 6C5 0.8609
226 UUL 0.8605
227 J90 0.8602
228 CW6 0.8599
229 GAL PHB 0.8594
230 HX8 0.8592
231 103 0.8592
232 4FP 0.8591
233 MJ5 0.8591
234 1XS 0.8588
235 0QA 0.8578
236 50Q 0.8577
237 E92 0.8576
238 1Q2 0.8575
239 INV 0.8573
240 0RB 0.8571
241 PNJ 0.8565
242 O0D 0.8554
243 BMC 0.8550
244 JOQ 0.8545
245 L81 0.8543
246 RPN 0.8539
247 1HR 0.8535
248 JA3 0.8529
249 A64 0.8526
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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