Receptor
PDB id Resolution Class Description Source Keywords
2zjf 2.4 Å EC: 3.3.2.10 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS EPOXIDE HYDR COMPLEXED WITH AN INHIBITOR MYCOBACTERIUM TUBERCULOSIS HYDROLASE FOLD INHIBITOR ENZYME MECHANISM STRUCTURAL GENOPSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC HYDROLASE
Ref.: THE MOLECULAR STRUCTURE OF EPOXIDE HYDROLASE B FROM MYCOBACTERIUM TUBERCULOSIS AND ITS COMPLEX WITH A U INHIBITOR. J.MOL.BIOL. V. 381 897 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:357;
A:358;
A:359;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
BSU A:360;
 Valid;
 none;
 ic50 = 19 nM
212.247 C13 H12 N2 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZJF 2.4 Å EC: 3.3.2.10 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS EPOXIDE HYDR COMPLEXED WITH AN INHIBITOR MYCOBACTERIUM TUBERCULOSIS HYDROLASE FOLD INHIBITOR ENZYME MECHANISM STRUCTURAL GENOPSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC HYDROLASE
Ref.: THE MOLECULAR STRUCTURE OF EPOXIDE HYDROLASE B FROM MYCOBACTERIUM TUBERCULOSIS AND ITS COMPLEX WITH A U INHIBITOR. J.MOL.BIOL. V. 381 897 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ZJF ic50 = 19 nM BSU C13 H12 N2 O c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ZJF ic50 = 19 nM BSU C13 H12 N2 O c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZJF ic50 = 19 nM BSU C13 H12 N2 O c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BSU; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 BSU 1 1
2 K0G 0.621622 0.827586
3 PHU 0.566667 0.88
4 245 0.560976 0.705882
5 S0A 0.47619 0.709677
6 KLS 0.461538 0.666667
7 9JT 0.404762 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: BSU; Similar ligands found: 331
No: Ligand Similarity coefficient
1 WA1 0.9933
2 ZTW 0.9629
3 D26 0.9549
4 D25 0.9537
5 MKN 0.9481
6 PHE ALA 0.9429
7 397 0.9419
8 39R 0.9411
9 RF2 0.9410
10 OLU 0.9369
11 TPM 0.9369
12 REG 0.9356
13 SJR 0.9335
14 9EG 0.9318
15 0ON 0.9306
16 6C4 0.9306
17 S45 0.9304
18 0NJ 0.9299
19 CIU 0.9297
20 68B 0.9286
21 1Q2 0.9285
22 G2V 0.9282
23 TBJ 0.9275
24 S0B 0.9267
25 STL 0.9250
26 2OX 0.9247
27 6P3 0.9243
28 KPV 0.9243
29 6H2 0.9239
30 BZM 0.9233
31 LR8 0.9233
32 0MB 0.9222
33 GJG 0.9211
34 124 0.9205
35 CT0 0.9201
36 HPZ 0.9200
37 FHV 0.9200
38 2L1 0.9196
39 MR4 0.9189
40 C0V 0.9186
41 8CC 0.9164
42 S0D 0.9160
43 5OR 0.9158
44 6C8 0.9157
45 3CX 0.9153
46 HPK 0.9141
47 4CN 0.9138
48 AZB 0.9138
49 P4T 0.9131
50 HDI 0.9127
51 M4N 0.9123
52 EES 0.9111
53 PIT 0.9104
54 90G 0.9099
55 FZ3 0.9097
56 L2K 0.9097
57 L02 0.9091
58 LJ5 0.9090
59 121 0.9086
60 LR2 0.9085
61 7EH 0.9075
62 5TO 0.9073
63 BMZ 0.9071
64 Q86 0.9071
65 5VU 0.9063
66 S8P 0.9059
67 0UL 0.9058
68 6FG 0.9056
69 83D 0.9055
70 JF5 0.9052
71 WG8 0.9050
72 801 0.9046
73 TEF 0.9045
74 9JH 0.9043
75 HPX 0.9038
76 MR5 0.9035
77 JON 0.9029
78 0QA 0.9026
79 IW3 0.9026
80 LJ1 0.9021
81 LJ2 0.9021
82 1R5 0.9016
83 LIG 0.9014
84 2P3 0.9010
85 OJD 0.9004
86 WCU 0.9003
87 4FC 0.9002
88 ESJ 0.8998
89 IJ6 0.8998
90 CR4 0.8997
91 3K1 0.8995
92 122 0.8992
93 C1E 0.8990
94 1HP 0.8990
95 11X 0.8988
96 68C 0.8988
97 1Q1 0.8987
98 5ER 0.8987
99 120 0.8983
100 Z3R 0.8978
101 NK5 0.8976
102 6C5 0.8974
103 JMG 0.8971
104 BX4 0.8965
105 SNJ 0.8965
106 PIQ 0.8964
107 PQM 0.8962
108 TID 0.8962
109 RSV 0.8959
110 RE2 0.8959
111 C4E 0.8958
112 YE6 0.8958
113 4BX 0.8955
114 2L2 0.8955
115 246 0.8953
116 VC3 0.8952
117 IEE 0.8950
118 47V 0.8944
119 8M5 0.8943
120 4P9 0.8940
121 7G2 0.8940
122 LZ4 0.8940
123 22J 0.8937
124 135 0.8930
125 5WK 0.8925
126 RDV 0.8925
127 23M 0.8924
128 4B8 0.8921
129 BVB 0.8921
130 7FZ 0.8920
131 J84 0.8918
132 GHQ 0.8916
133 MGB 0.8915
134 5TT 0.8912
135 1FE 0.8910
136 U13 0.8909
137 IW4 0.8909
138 4JW 0.8906
139 HL6 0.8905
140 72D 0.8905
141 BFL 0.8904
142 3IP 0.8904
143 IW5 0.8903
144 KLE 0.8903
145 833 0.8901
146 IPJ 0.8900
147 0DF 0.8897
148 8V8 0.8897
149 JP8 0.8896
150 5EZ 0.8894
151 3VQ 0.8892
152 UAY 0.8890
153 GOE 0.8884
154 1V8 0.8884
155 D53 0.8883
156 9AG 0.8879
157 22F 0.8874
158 ZUF 0.8873
159 613 0.8867
160 BXS 0.8865
161 ZRK 0.8863
162 A05 0.8862
163 U55 0.8859
164 ZW2 0.8858
165 BGK 0.8858
166 QTD 0.8857
167 4UM 0.8856
168 G8V 0.8852
169 A9B 0.8852
170 AD6 0.8851
171 FY8 0.8851
172 DBE 0.8850
173 DZ3 0.8848
174 ZE7 0.8847
175 BC5 0.8847
176 JP5 0.8845
177 YIP 0.8841
178 20N 0.8841
179 A6W 0.8828
180 JTE 0.8827
181 2QU 0.8826
182 PQS 0.8824
183 A51 0.8823
184 6BK 0.8823
185 KWV 0.8820
186 LC1 0.8819
187 S7D 0.8818
188 F18 0.8817
189 FLP 0.8815
190 AOY 0.8815
191 3VS 0.8811
192 LZ5 0.8808
193 2M7 0.8803
194 LPA 0.8802
195 4ZF 0.8802
196 1EB 0.8800
197 7G0 0.8799
198 NDD 0.8798
199 4AU 0.8794
200 1OT 0.8793
201 JTK 0.8792
202 QME 0.8792
203 0XR 0.8790
204 IXG 0.8788
205 JCZ 0.8784
206 MR6 0.8778
207 NFZ 0.8773
208 IIH 0.8770
209 7KE 0.8765
210 4KN 0.8764
211 A26 0.8763
212 LWA 0.8762
213 K3T 0.8757
214 0SY 0.8755
215 GEN 0.8753
216 6FR 0.8751
217 MQR 0.8747
218 JL7 0.8746
219 HWB 0.8744
220 F5N 0.8744
221 U14 0.8743
222 HAR 0.8743
223 6MW 0.8740
224 L1T 0.8740
225 0K7 0.8740
226 TFX 0.8739
227 AP6 0.8732
228 802 0.8731
229 1XS 0.8728
230 5E5 0.8728
231 UN3 0.8726
232 4AF 0.8724
233 3MI 0.8719
234 XI7 0.8714
235 IDZ 0.8709
236 7FU 0.8708
237 XCG 0.8708
238 A5Q 0.8708
239 FBC 0.8707
240 3F4 0.8706
241 1V4 0.8698
242 E6Q 0.8695
243 HCC 0.8695
244 RGK 0.8695
245 907 0.8692
246 789 0.8692
247 4JK 0.8691
248 FCW 0.8689
249 5R9 0.8685
250 2JX 0.8684
251 DFL 0.8682
252 4AJ 0.8682
253 FZ0 0.8682
254 A8D 0.8682
255 D8B 0.8681
256 1A5 0.8681
257 SZ5 0.8681
258 LI7 0.8678
259 TFQ 0.8678
260 MJW 0.8677
261 Q8G 0.8676
262 2QV 0.8672
263 GJB 0.8671
264 20D 0.8670
265 WF4 0.8669
266 97K 0.8668
267 5M2 0.8666
268 N08 0.8666
269 WLH 0.8664
270 GB5 0.8663
271 H50 0.8662
272 JTN 0.8660
273 KWD 0.8655
274 1DR 0.8654
275 0OK 0.8653
276 AJG 0.8652
277 M5P 0.8650
278 NKI 0.8650
279 5H6 0.8648
280 KW7 0.8648
281 ZRL 0.8642
282 VBC 0.8642
283 651 0.8640
284 6DQ 0.8639
285 HHB 0.8639
286 1V3 0.8638
287 CX5 0.8637
288 F40 0.8635
289 NAR 0.8634
290 7N8 0.8632
291 FMH 0.8630
292 HAU 0.8627
293 27K 0.8626
294 8KW 0.8624
295 08C 0.8621
296 A18 0.8620
297 1V1 0.8619
298 IW2 0.8618
299 YZ9 0.8618
300 BUN 0.8615
301 JCQ 0.8614
302 EMU 0.8613
303 041 0.8610
304 37E 0.8609
305 334 0.8608
306 MI2 0.8607
307 QIV 0.8606
308 JAH 0.8600
309 F02 0.8596
310 3WL 0.8593
311 72E 0.8592
312 EST 0.8589
313 1UT 0.8587
314 DX2 0.8586
315 4HB 0.8585
316 47X 0.8582
317 108 0.8580
318 G14 0.8577
319 E9L 0.8576
320 7MW 0.8576
321 AVA 0.8569
322 4EU 0.8566
323 1UR 0.8563
324 JA5 0.8558
325 38E 0.8557
326 FZM 0.8556
327 M28 0.8553
328 LU2 0.8538
329 OUG 0.8520
330 DZ2 0.8516
331 L43 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZJF; Ligand: BSU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2zjf.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2ZJF; Ligand: BSU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2zjf.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2ZJF; Ligand: BSU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2zjf.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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