Receptor
PDB id Resolution Class Description Source Keywords
1H0S 1.7 Å EC: 4.2.1.10 3-DEHYDROQUINATE DEHYDRATASE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH 3-HYDROXYIMINO-QUINIC ACID MYCOBACTERIUM TUBERCULOSIS LYASE SHIKIMATE PATHWAY ALPHA/BETA PROTEIN
Ref.: STRUCTURAL BASIS FOR SPECIFICITY OF OXIME BASED INHIBITORS TOWARDS TYPE II DEHYDROQUINASE FROM MYCOBACTERIUM TUBERCULOSIS TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FA6 A:200;
 Valid;
 none;
 submit data
205.165 C7 H11 N O6 C1[C@...
GOL A:204;
A:205;
A:206;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:201;
A:202;
A:203;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XB8 2.4 Å EC: 4.2.1.10 STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS TYPE II DEHYDROQUINA COMPLEX WITH INHIBITOR COMPOUND (2R)-2-(4-METHOXYBENZYL)-3-D EHYDROQUINIC ACID MYCOBACTERIUM TUBERCULOSIS LYASE AMINO ACID BIOSYNTHESIS
Ref.: UNDERSTANDING THE KEY FACTORS THAT CONTROL THE INHI TYPE II DEHYDROQUINASE BY (2R)-2- BENZYL-3-DEHYDROQ ACIDS. CHEMMEDCHEM V. 5 1726 2010
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3N87 Ki = 11 uM N87 C20 H18 O6 c1ccc(cc1)....
2 2Y76 Ki = 440 nM CB7 C25 H22 O6 S2 c1cc2c(ccs....
3 3N7A Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
4 4B6O Ki = 100 nM 3DQ C15 H18 O7 COc1ccc(cc....
5 2Y71 Ki = 42.5 nM CB6 C17 H18 O6 S Cc1ccc2c(c....
6 4CIW Ki = 15 uM XH2 C9 H14 O6 C1[C@H]([C....
7 4B6P Ki = 74 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
8 3N8N Ki = 27 uM N88 C12 H19 N O6 CC(C)(C)NC....
9 3N76 Ki = 0.14 uM CA2 C16 H22 O6 c1ccc(cc1)....
10 4CIY Ki = 27 uM NDY C15 H18 O6 c1ccc(cc1)....
11 1H0R Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
12 3N86 Ki = 2.3 uM RJP C16 H17 N O6 c1ccc(cc1)....
13 2XB8 Ki = 26 nM XNW C15 H18 O7 COc1ccc(cc....
14 1H0S - FA6 C7 H11 N O6 C1[C@H]([C....
15 4B6Q Ki = 28 nM BZ5 C16 H16 O6 S c1cc2c(ccs....
16 2Y77 Ki = 250 nM CB8 C21 H20 O6 S2 c1ccc2c(c1....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3N87 Ki = 11 uM N87 C20 H18 O6 c1ccc(cc1)....
2 2Y76 Ki = 440 nM CB7 C25 H22 O6 S2 c1cc2c(ccs....
3 3N7A Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
4 4B6O Ki = 100 nM 3DQ C15 H18 O7 COc1ccc(cc....
5 2Y71 Ki = 42.5 nM CB6 C17 H18 O6 S Cc1ccc2c(c....
6 4CIW Ki = 15 uM XH2 C9 H14 O6 C1[C@H]([C....
7 4B6P Ki = 74 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
8 3N8N Ki = 27 uM N88 C12 H19 N O6 CC(C)(C)NC....
9 3N76 Ki = 0.14 uM CA2 C16 H22 O6 c1ccc(cc1)....
10 4CIY Ki = 27 uM NDY C15 H18 O6 c1ccc(cc1)....
11 1H0R Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
12 3N86 Ki = 2.3 uM RJP C16 H17 N O6 c1ccc(cc1)....
13 2XB8 Ki = 26 nM XNW C15 H18 O7 COc1ccc(cc....
14 1H0S - FA6 C7 H11 N O6 C1[C@H]([C....
15 4B6Q Ki = 28 nM BZ5 C16 H16 O6 S c1cc2c(ccs....
16 2Y77 Ki = 250 nM CB8 C21 H20 O6 S2 c1ccc2c(c1....
17 3N8K Kd = 90 uM D1X C6 H5 N O4 C1C(=CC(=O....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2XDA Ki = 0.6 uM JPS C14 H18 O5 S c1c(sc2c1[....
2 2XD9 Ki = 0.35 uM XD9 C12 H14 O5 S CC=Cc1cc2c....
3 2C4W Ki = 20 uM GAJ C14 H9 N5 O4 S c1ccc2c(c1....
4 4B6R Ki = 1420 nM 3DQ C15 H18 O7 COc1ccc(cc....
5 4B6S Ki = 970 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
6 3N76 Ki = 0.14 uM CA2 C16 H22 O6 c1ccc(cc1)....
7 4CIY Ki = 27 uM NDY C15 H18 O6 c1ccc(cc1)....
8 1H0R Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
9 3N86 Ki = 2.3 uM RJP C16 H17 N O6 c1ccc(cc1)....
10 2XB8 Ki = 26 nM XNW C15 H18 O7 COc1ccc(cc....
11 1H0S - FA6 C7 H11 N O6 C1[C@H]([C....
12 4B6Q Ki = 28 nM BZ5 C16 H16 O6 S c1cc2c(ccs....
13 2Y77 Ki = 250 nM CB8 C21 H20 O6 S2 c1ccc2c(c1....
14 2BT4 Ki = 33 uM CA2 C16 H22 O6 c1ccc(cc1)....
15 1V1J Ki = 15 uM FA3 C7 H9 F O5 C1[C@H]([C....
16 2CJF Ki = 380 nM RP4 C19 H18 O5 S c1ccc(cc1)....
17 1GU1 Ki = 30 uM FA1 C7 H10 O5 C1[C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FA6; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FA6 1 1
2 DQA 0.547619 0.642857
Similar Ligands (3D)
Ligand no: 1; Ligand: FA6; Similar ligands found: 404
No: Ligand Similarity coefficient
1 FA3 0.9572
2 CBF 0.9506
3 DHK 0.9408
4 9PY 0.9359
5 OMD 0.9317
6 DNC 0.9309
7 UFV 0.9292
8 GCB 0.9284
9 QIC 0.9283
10 XH2 0.9267
11 VNL 0.9265
12 4XV 0.9222
13 GTR 0.9218
14 GDE 0.9216
15 EVA 0.9211
16 GCU 0.9179
17 QSH 0.9178
18 GAL 0.9170
19 7WR 0.9163
20 FGZ 0.9150
21 4XS 0.9132
22 D1X 0.9126
23 DOR 0.9123
24 IAC 0.9122
25 V55 0.9117
26 UAN 0.9109
27 ASC 0.9107
28 ORO 0.9104
29 34D 0.9103
30 K3Q 0.9102
31 FA1 0.9082
32 HQ9 0.9079
33 BDP 0.9078
34 PSV 0.9076
35 KDF 0.9068
36 NLA 0.9065
37 AIN 0.9064
38 1XA 0.9061
39 60Q 0.9061
40 2FG 0.9049
41 MBG 0.9041
42 15L 0.9040
43 GLA 0.9040
44 FHN 0.9036
45 QM1 0.9035
46 149 0.9034
47 PRZ 0.9032
48 SYR 0.9028
49 CIT 0.9020
50 JKZ 0.9019
51 A9O 0.9011
52 1GN 0.9006
53 GLS 0.9005
54 LSA 0.9004
55 SKM 0.9002
56 49O 0.8998
57 OA3 0.8996
58 9KH 0.8993
59 ADA 0.8990
60 GV9 0.8990
61 BGC 0.8989
62 EMZ 0.8984
63 KDO 0.8984
64 8S0 0.8983
65 SBK 0.8979
66 3MG 0.8978
67 GIV 0.8977
68 VXX 0.8974
69 YIO 0.8974
70 H7Y 0.8972
71 SYA 0.8969
72 57O 0.8966
73 HHT 0.8963
74 1FF 0.8956
75 II6 0.8953
76 IBM 0.8953
77 GLC 0.8951
78 AMG 0.8950
79 2H5 0.8948
80 JTH 0.8948
81 IPZ 0.8948
82 8GK 0.8947
83 SOE 0.8944
84 6XI 0.8943
85 A9P 0.8942
86 XQK 0.8940
87 A13 0.8940
88 KBB 0.8938
89 512 0.8935
90 LGC 0.8932
91 GL4 0.8931
92 FLC 0.8931
93 GTL 0.8930
94 QPR 0.8922
95 61O 0.8922
96 HNQ 0.8918
97 IJZ 0.8916
98 LFR 0.8915
99 AS3 0.8915
100 EYK 0.8910
101 GCS 0.8909
102 NBG 0.8909
103 GOX 0.8906
104 O2A 0.8906
105 URC 0.8906
106 SHG 0.8905
107 EOL 0.8903
108 LT8 0.8896
109 JR2 0.8894
110 MJ2 0.8891
111 MAN 0.8890
112 AEH 0.8881
113 SF9 0.8880
114 TQU 0.8880
115 0GZ 0.8879
116 NTM 0.8879
117 2D3 0.8878
118 DNF 0.8876
119 KFH 0.8874
120 NDM 0.8872
121 9FQ 0.8872
122 G3F 0.8871
123 K2P 0.8870
124 TSR 0.8869
125 6LW 0.8868
126 FBU 0.8866
127 FOT 0.8863
128 L7T 0.8861
129 DBX 0.8861
130 MIF 0.8860
131 G4D 0.8859
132 S3B 0.8858
133 4KL 0.8858
134 7VJ 0.8857
135 VOH 0.8855
136 HLD 0.8855
137 V6F 0.8851
138 CKU 0.8851
139 2ZQ 0.8850
140 4M4 0.8850
141 HA7 0.8849
142 MQB 0.8847
143 EV0 0.8846
144 4ME 0.8845
145 Z5P 0.8845
146 5NS 0.8844
147 5WU 0.8844
148 0GY 0.8842
149 DC5 0.8841
150 TNF 0.8840
151 F52 0.8836
152 P9P 0.8832
153 DHB 0.8830
154 8VN 0.8828
155 BPS 0.8824
156 6DP 0.8824
157 KGK 0.8823
158 EGR 0.8823
159 S7B 0.8823
160 CRB 0.8823
161 APZ 0.8820
162 IOS 0.8820
163 PFB 0.8816
164 9TW 0.8816
165 B0D 0.8814
166 OBP 0.8814
167 23J 0.8811
168 8XQ 0.8811
169 NVU 0.8810
170 HJP 0.8809
171 CHB 0.8806
172 8TX 0.8806
173 TWO 0.8806
174 MHK 0.8804
175 AH8 0.8798
176 BMA 0.8796
177 CIP 0.8796
178 52C 0.8796
179 F0J 0.8795
180 GCO 0.8795
181 3RI 0.8794
182 0P6 0.8794
183 IHB 0.8791
184 F31 0.8791
185 LRH 0.8789
186 8NX 0.8788
187 9MG 0.8785
188 GTZ 0.8784
189 C2U 0.8784
190 GAF 0.8783
191 X6X 0.8780
192 UFO 0.8778
193 5WY 0.8777
194 Q6T 0.8776
195 7ZE 0.8775
196 K5W 0.8775
197 ICT 0.8771
198 JRB 0.8769
199 KBG 0.8769
200 3R9 0.8768
201 KYA 0.8767
202 EUG 0.8766
203 AKH 0.8764
204 SWA 0.8761
205 BNT 0.8760
206 LZ2 0.8758
207 X0V 0.8757
208 94E 0.8756
209 XAN 0.8756
210 UEG 0.8755
211 AW5 0.8753
212 AFR 0.8751
213 ASO 0.8750
214 SOR 0.8749
215 42C 0.8747
216 GOG 0.8745
217 GUN 0.8740
218 FBG 0.8740
219 PXL 0.8740
220 T9G 0.8739
221 AUD 0.8736
222 9DG 0.8736
223 1X7 0.8736
224 OXC 0.8736
225 EKZ 0.8736
226 QSB 0.8735
227 ZZ8 0.8734
228 6VD 0.8733
229 T6C 0.8732
230 SBI 0.8732
231 ES0 0.8730
232 B2Y 0.8730
233 ONR 0.8728
234 K3Y 0.8725
235 3HP 0.8724
236 1Z8 0.8724
237 IFP 0.8724
238 495 0.8722
239 7D2 0.8722
240 Q88 0.8720
241 HH5 0.8719
242 6W6 0.8718
243 MT0 0.8718
244 3IT 0.8717
245 B62 0.8717
246 CN0 0.8716
247 DIU 0.8716
248 CWM 0.8715
249 2A7 0.8714
250 MYJ 0.8713
251 F6P 0.8712
252 3CU 0.8711
253 2D0 0.8710
254 GT0 0.8710
255 BDF 0.8709
256 7MH 0.8709
257 8WT 0.8707
258 ESI 0.8707
259 K32 0.8705
260 NAG 0.8704
261 3FH 0.8703
262 GYP 0.8702
263 327 0.8702
264 LNR 0.8700
265 VK3 0.8699
266 E7Z 0.8697
267 CCB 0.8696
268 L13 0.8695
269 NQ 0.8694
270 JND 0.8694
271 KIA 0.8694
272 SRO 0.8694
273 CTS 0.8693
274 M5N 0.8693
275 94B 0.8693
276 TNL 0.8690
277 QMS 0.8689
278 KIB 0.8689
279 HQD 0.8687
280 XAZ 0.8686
281 5RO 0.8686
282 S76 0.8685
283 FUD 0.8685
284 HX3 0.8684
285 OTD 0.8683
286 RXA 0.8683
287 49N 0.8682
288 790 0.8682
289 1F1 0.8680
290 H33 0.8680
291 209 0.8680
292 4FH 0.8680
293 ZXD 0.8677
294 IUP 0.8677
295 FUL 0.8675
296 N2Z 0.8674
297 DHS 0.8673
298 3Z8 0.8672
299 EJZ 0.8671
300 5RG 0.8670
301 0F9 0.8669
302 PHT 0.8669
303 DBH 0.8669
304 FRU 0.8668
305 2AL 0.8663
306 FUC 0.8661
307 HZQ 0.8660
308 GXL 0.8655
309 97T 0.8655
310 PZI 0.8654
311 44V 0.8653
312 F34 0.8653
313 SR4 0.8653
314 7NI 0.8652
315 PDC 0.8646
316 EXD 0.8646
317 PA1 0.8646
318 93K 0.8645
319 4NC 0.8643
320 2PG 0.8643
321 NTZ 0.8642
322 KTW 0.8640
323 W8G 0.8639
324 NFQ 0.8639
325 J9Q 0.8638
326 HLZ 0.8636
327 ALL 0.8633
328 4AV 0.8633
329 MFU 0.8630
330 SHA 0.8629
331 G1P 0.8627
332 SJ5 0.8625
333 UNC 0.8624
334 M4B 0.8624
335 948 0.8624
336 GLF 0.8623
337 0FK 0.8622
338 1WC 0.8622
339 I6G 0.8621
340 12B 0.8620
341 293 0.8618
342 B55 0.8618
343 6J9 0.8617
344 75K 0.8617
345 96R 0.8616
346 4SX 0.8616
347 GZQ 0.8613
348 KTA 0.8612
349 F12 0.8610
350 8CM 0.8607
351 ICO 0.8606
352 6OT 0.8604
353 L99 0.8600
354 CWS 0.8600
355 BEA 0.8600
356 42J 0.8598
357 DBJ 0.8596
358 NCT 0.8592
359 TEP 0.8592
360 D07 0.8586
361 WOO 0.8586
362 GTQ 0.8584
363 N3W 0.8583
364 KUF 0.8582
365 R8V 0.8582
366 AZ9 0.8580
367 BTY 0.8580
368 2L3 0.8579
369 ZZ3 0.8576
370 5JQ 0.8573
371 4A5 0.8570
372 FDB 0.8569
373 B2J 0.8566
374 I7A 0.8564
375 ZWZ 0.8564
376 N7I 0.8563
377 MFB 0.8561
378 IV2 0.8560
379 FHB 0.8560
380 DHY 0.8559
381 AX3 0.8557
382 329 0.8557
383 DX4 0.8554
384 NNO 0.8550
385 680 0.8550
386 NID 0.8550
387 4A3 0.8550
388 N8Y 0.8550
389 8W9 0.8550
390 TTL 0.8547
391 2SX 0.8544
392 C2Y 0.8543
393 0N7 0.8540
394 FE DB1 0.8540
395 3S4 0.8539
396 MN9 0.8539
397 5NI 0.8533
398 6AP 0.8532
399 4VY 0.8530
400 KLW 0.8530
401 61M 0.8527
402 HDL 0.8522
403 3HM 0.8520
404 PE0 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
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