Receptor
PDB id Resolution Class Description Source Keywords
4rlt 2.05 Å EC: 4.2.1.59 CRYSTAL STRUCTURE OF (3R)-HYDROXYACYL-ACP DEHYDRATASE HADAB DIMER FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH FISETI MYCOBACTERIUM TUBERCULOSIS H37RV DOUBLE HOTDOG FOLD (3R)-HYDROXYACYL-ACP BINDING LYASE-LYASINHIBITOR COMPLEX
Ref.: MOLECULAR BASIS FOR THE INHIBITION OF BETA-HYDROXYA DEHYDRATASE HADAB COMPLEX FROM MYCOBACTERIUM TUBERC FLAVONOID INHIBITORS. PROTEIN CELL V. 6 504 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FSE A:201;
Valid;
none;
Kd = 10.9 uM
286.236 C15 H10 O6 c1cc(...
GOL A:202;
B:201;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RLT 2.05 Å EC: 4.2.1.59 CRYSTAL STRUCTURE OF (3R)-HYDROXYACYL-ACP DEHYDRATASE HADAB DIMER FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH FISETI MYCOBACTERIUM TUBERCULOSIS H37RV DOUBLE HOTDOG FOLD (3R)-HYDROXYACYL-ACP BINDING LYASE-LYASINHIBITOR COMPLEX
Ref.: MOLECULAR BASIS FOR THE INHIBITION OF BETA-HYDROXYA DEHYDRATASE HADAB COMPLEX FROM MYCOBACTERIUM TUBERC FLAVONOID INHIBITORS. PROTEIN CELL V. 6 504 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4RLT Kd = 10.9 uM FSE C15 H10 O6 c1cc(c(cc1....
2 4RLU - HCC C15 H12 O4 c1cc(ccc1C....
3 4RLW - BUN C15 H12 O5 c1cc(c(cc1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4RLT Kd = 10.9 uM FSE C15 H10 O6 c1cc(c(cc1....
2 4RLU - HCC C15 H12 O4 c1cc(ccc1C....
3 4RLW - BUN C15 H12 O5 c1cc(c(cc1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4RLT Kd = 10.9 uM FSE C15 H10 O6 c1cc(c(cc1....
2 4RLU - HCC C15 H12 O4 c1cc(ccc1C....
3 4RLW - BUN C15 H12 O5 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FSE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 FSE 1 1
2 6JM 0.625 1
3 QUE 0.52459 0.967742
4 J8G 0.476923 0.909091
5 MYU 0.47619 0.967742
6 47X 0.453125 0.967742
Similar Ligands (3D)
Ligand no: 1; Ligand: FSE; Similar ligands found: 372
No: Ligand Similarity coefficient
1 DH2 0.9758
2 MYC 0.9660
3 LU2 0.9593
4 DFV 0.9587
5 KMP 0.9557
6 7LU 0.9529
7 DQH 0.9521
8 NAR 0.9476
9 6B5 0.9452
10 AGI 0.9448
11 IRH 0.9445
12 KXN 0.9441
13 HWB 0.9434
14 6BK 0.9413
15 1V8 0.9404
16 6JP 0.9403
17 FL8 0.9402
18 DFL 0.9390
19 DDC 0.9382
20 3JC 0.9382
21 20D 0.9380
22 SAK 0.9348
23 O9Z 0.9343
24 40N 0.9342
25 O9T 0.9339
26 1V1 0.9317
27 O9Q 0.9313
28 A73 0.9305
29 57D 0.9303
30 NKI 0.9294
31 25F 0.9275
32 CWE 0.9268
33 27F 0.9268
34 3WL 0.9264
35 RGK 0.9260
36 LI7 0.9251
37 3F4 0.9247
38 K8W 0.9244
39 6XC 0.9244
40 BRY 0.9241
41 SZ5 0.9238
42 1UZ 0.9228
43 E9L 0.9227
44 M3W 0.9223
45 6QT 0.9197
46 A63 0.9188
47 TH1 0.9179
48 J8D 0.9174
49 CUE 0.9165
50 NIF 0.9165
51 IMK 0.9156
52 XZ1 0.9154
53 WLH 0.9151
54 BER 0.9150
55 CDJ 0.9148
56 08C 0.9146
57 CC6 0.9145
58 ESM 0.9136
59 1V3 0.9130
60 X2L 0.9129
61 ECS 0.9128
62 1V4 0.9126
63 36K 0.9124
64 MRI 0.9118
65 5DE 0.9118
66 OUA 0.9114
67 H2W 0.9114
68 3DE 0.9113
69 6JO 0.9111
70 7L4 0.9108
71 3TI 0.9107
72 VT3 0.9107
73 5WW 0.9101
74 1Q4 0.9100
75 W8L 0.9097
76 B4L 0.9092
77 97K 0.9080
78 6FX 0.9079
79 1UR 0.9078
80 AX1 0.9075
81 7M2 0.9057
82 196 0.9050
83 1UT 0.9048
84 A64 0.9043
85 E3U 0.9041
86 SU9 0.9036
87 6DQ 0.9030
88 0SX 0.9024
89 F40 0.9023
90 1V0 0.9021
91 9CE 0.9020
92 BHF 0.9019
93 1R5 0.9019
94 NU3 0.9016
95 3WO 0.9015
96 3WN 0.9015
97 OSY 0.9014
98 OUG 0.9013
99 O53 0.9011
100 7G2 0.9011
101 5KN 0.9010
102 79X 0.9007
103 FX5 0.9007
104 91F 0.9000
105 338 0.8999
106 MT6 0.8993
107 IDZ 0.8993
108 SNJ 0.8991
109 X2M 0.8987
110 8M5 0.8986
111 SGW 0.8986
112 DEH 0.8984
113 QUG 0.8983
114 3WK 0.8983
115 DTQ 0.8980
116 NRA 0.8980
117 BL6 0.8979
118 BUX 0.8977
119 H32 0.8976
120 AV6 0.8974
121 HUL 0.8971
122 1HP 0.8971
123 NVS 0.8968
124 U14 0.8966
125 LIG 0.8960
126 3Q0 0.8959
127 WST 0.8959
128 3Q1 0.8958
129 Q7U 0.8951
130 SLX 0.8950
131 DX7 0.8948
132 0H5 0.8948
133 OPA 0.8947
134 EST 0.8943
135 IXM 0.8942
136 MHB 0.8942
137 K2C 0.8940
138 4AJ 0.8939
139 DX8 0.8934
140 DN8 0.8933
141 OTA 0.8933
142 3XL 0.8932
143 43G 0.8932
144 QS4 0.8929
145 BJ4 0.8928
146 797 0.8920
147 62D 0.8916
148 LZ7 0.8914
149 39Z 0.8914
150 01I 0.8911
151 F36 0.8910
152 2QU 0.8908
153 5Z5 0.8906
154 P4L 0.8905
155 4L2 0.8905
156 RF2 0.8900
157 801 0.8900
158 T5J 0.8900
159 COL 0.8899
160 AVX 0.8894
161 3Q2 0.8892
162 34L 0.8892
163 5NN 0.8891
164 3GX 0.8890
165 T21 0.8889
166 6VW 0.8889
167 IQZ 0.8887
168 TVC 0.8881
169 21E 0.8880
170 124 0.8879
171 A45 0.8878
172 39R 0.8878
173 HH6 0.8875
174 4R0 0.8874
175 517 0.8869
176 7FC 0.8866
177 C4E 0.8864
178 6QX 0.8863
179 609 0.8860
180 0DF 0.8857
181 HRD 0.8855
182 122 0.8852
183 BMZ 0.8851
184 D64 0.8851
185 Q11 0.8849
186 U4J 0.8848
187 5ZM 0.8847
188 2GE 0.8847
189 BBP 0.8846
190 BL7 0.8846
191 NOM 0.8846
192 K4T 0.8842
193 BIT 0.8842
194 ZAR 0.8841
195 AZN 0.8841
196 0MB 0.8840
197 6TJ 0.8835
198 3D8 0.8834
199 E98 0.8831
200 U12 0.8829
201 AXX 0.8828
202 INR 0.8828
203 29F 0.8827
204 YE7 0.8826
205 4ZF 0.8825
206 DX2 0.8824
207 I0G 0.8821
208 FZB 0.8820
209 M16 0.8819
210 E92 0.8817
211 Q0K 0.8815
212 18E 0.8815
213 120 0.8815
214 0NJ 0.8813
215 272 0.8812
216 Q8G 0.8811
217 X8I 0.8811
218 4YF 0.8811
219 1EL 0.8809
220 T61 0.8807
221 WDW 0.8802
222 06R 0.8796
223 II4 0.8795
224 9XZ 0.8793
225 SDN 0.8790
226 MRE 0.8790
227 WG8 0.8790
228 Q8D 0.8790
229 WUL 0.8789
230 UAY 0.8788
231 AO 0.8785
232 824 0.8782
233 7EH 0.8779
234 802 0.8779
235 68C 0.8778
236 123 0.8777
237 5EZ 0.8776
238 36I 0.8774
239 XYP XYP 0.8772
240 PIQ 0.8770
241 L2K 0.8768
242 47V 0.8767
243 1YL 0.8765
244 7FZ 0.8765
245 27M 0.8764
246 6F3 0.8764
247 5ER 0.8763
248 EQU 0.8761
249 G2V 0.8761
250 3G5 0.8761
251 52F 0.8760
252 F08 0.8753
253 Q2S 0.8752
254 HCC 0.8752
255 CX6 0.8748
256 T34 0.8747
257 ML2 0.8747
258 ESR 0.8746
259 19E 0.8743
260 2WF 0.8743
261 GF7 0.8741
262 LUM 0.8738
263 CMG 0.8736
264 9JT 0.8734
265 108 0.8734
266 NKH 0.8733
267 ESL 0.8733
268 UN9 0.8731
269 IY5 0.8731
270 Q92 0.8730
271 4QX 0.8728
272 4VB 0.8720
273 W2E 0.8720
274 2GQ 0.8720
275 GEN 0.8719
276 JNW 0.8717
277 XAV 0.8715
278 BL4 0.8715
279 5P7 0.8712
280 LR2 0.8711
281 J2W 0.8710
282 28A 0.8710
283 MXM 0.8707
284 0UL 0.8702
285 BU7 0.8700
286 2V4 0.8699
287 PJK 0.8696
288 22T 0.8696
289 57U 0.8695
290 4NR 0.8694
291 907 0.8693
292 2QV 0.8693
293 5E5 0.8691
294 041 0.8691
295 BGC BGC 0.8690
296 UUL 0.8690
297 A9B 0.8689
298 NGV 0.8689
299 38E 0.8688
300 5E2 0.8686
301 A05 0.8682
302 RFZ 0.8682
303 F13 0.8680
304 GN5 0.8680
305 4V9 0.8678
306 53X 0.8678
307 AV7 0.8677
308 GUS 0.8677
309 PZB 0.8676
310 X8E 0.8676
311 B7H 0.8675
312 2ZI 0.8673
313 BUN 0.8669
314 NFG 0.8669
315 DXK 0.8667
316 4YE 0.8663
317 P34 0.8661
318 TVZ 0.8655
319 IQW 0.8652
320 IK1 0.8651
321 ICD 0.8650
322 FNT 0.8647
323 205 0.8644
324 31F 0.8641
325 1FE 0.8641
326 A9E 0.8639
327 JTF 0.8634
328 RHN 0.8632
329 GQZ 0.8631
330 M83 0.8629
331 PNX 0.8627
332 4CN 0.8624
333 8SK 0.8623
334 ML1 0.8622
335 EES 0.8620
336 IPJ 0.8620
337 5E1 0.8620
338 MBT 0.8619
339 JWS 0.8610
340 CR4 0.8610
341 Q5M 0.8609
342 334 0.8608
343 JSX 0.8606
344 AQN 0.8602
345 OAL 0.8602
346 N4N 0.8602
347 5XL 0.8599
348 3MI 0.8593
349 8XT 0.8590
350 M3F 0.8590
351 YZ9 0.8589
352 ESJ 0.8589
353 2WU 0.8587
354 CZ0 0.8580
355 69W 0.8575
356 5V7 0.8573
357 76P 0.8573
358 YEX 0.8570
359 S1D 0.8566
360 IKY 0.8559
361 L1T 0.8556
362 4AU 0.8555
363 ZRL 0.8554
364 IRG 0.8550
365 ECZ 0.8546
366 L7A 0.8540
367 9MK 0.8536
368 VBC 0.8534
369 0DJ 0.8530
370 ADL 0.8520
371 4GU 0.8519
372 GWD 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RLT; Ligand: FSE; 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: 4rlt.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4RLT; Ligand: FSE; 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: 4rlt.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RLT; Ligand: FSE; 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: 4rlt.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback