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Receptor
PDB id Resolution Class Description Source Keywords
2PZI 2.4 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF PROTEIN KINASE PKNG FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH TETRAHYDROBENZOTHIOPHENE AX200 MYCOBACTERIUM TUBERCULOSIS SERINE/THREONINE-PROTEIN KINASE ATP-RECOGNITION KINASE-INHCOMPLEX RUBREDOXIN FOLD TPR DOMAIN TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE SPECIFIC INHIBITION OF PRO KINASE G, A VIRULENCE FACTOR OF MYCOBACTERIUM TUBER PROC.NATL.ACAD.SCI.USA V. 104 12151 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AXX A:753;
B:752;
Valid;
Valid;
none;
none;
ic50 = 3 uM
264.343 C13 H16 N2 O2 S C1CCc...
CD A:752;
B:751;
Invalid;
Invalid;
none;
none;
submit data
112.411 Cd [Cd+2...
CL A:751;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GOL A:754;
A:755;
A:756;
A:757;
B:753;
B:754;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
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
2PZI 2.4 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF PROTEIN KINASE PKNG FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH TETRAHYDROBENZOTHIOPHENE AX200 MYCOBACTERIUM TUBERCULOSIS SERINE/THREONINE-PROTEIN KINASE ATP-RECOGNITION KINASE-INHCOMPLEX RUBREDOXIN FOLD TPR DOMAIN TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE SPECIFIC INHIBITION OF PRO KINASE G, A VIRULENCE FACTOR OF MYCOBACTERIUM TUBER PROC.NATL.ACAD.SCI.USA V. 104 12151 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 2PZI ic50 = 3 uM AXX C13 H16 N2 O2 S C1CCc2c(c(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 2PZI ic50 = 3 uM AXX C13 H16 N2 O2 S C1CCc2c(c(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 2PZI ic50 = 3 uM AXX C13 H16 N2 O2 S C1CCc2c(c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AXX; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 AXX 1 1
2 8SR 0.461538 0.608696
3 O28 0.4375 0.617647
4 K01 0.410256 0.684211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PZI; Ligand: AXX; Similar sites found with APoc: 437
This union binding pocket(no: 1) in the query (biounit: 2pzi.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5TT5 NAD 0.734214
2 5VLQ ANP 1.18845
3 5DZT AMP 1.32159
4 5ZIC BMA Z4Y NAG 1.33843
5 4X3R 686 1.35318
6 5XLS URA 1.37931
7 3TY5 ADP 1.45278
8 2H7C COA 1.66052
9 5IGI ZIT 1.66113
10 5IGI GMP 1.66113
11 3B2Q ATP 1.70576
12 3K5I ADP 1.73697
13 3K5I AIR 1.73697
14 5XHA FRU 1.76211
15 3I0O ADP 1.76991
16 1PK8 ATP 1.89573
17 2R7K ACP 1.93906
18 2R7K AMZ 1.93906
19 1ZB6 GST 1.9544
20 1ZB6 DIN 1.9544
21 4U98 ACP 1.98238
22 5I35 ANP 2.03562
23 5OES ADP 2.07039
24 2VQD AP2 2.15517
25 2V58 LZJ 2.20264
26 3V4S ATP 2.20264
27 3V4S ADP 2.20264
28 5DXT 5H5 2.20264
29 4KWD JF2 2.2293
30 3WVR AMP 2.23714
31 1AUX AGS 2.2508
32 2Q4H AMP 2.2792
33 4GLW 0XT 2.29508
34 1ZTH ADP 2.32558
35 1ZP9 ATP 2.32558
36 3WO0 ADP 2.34043
37 3WO0 ALA 2.34043
38 4PU5 ANP 2.42826
39 2CFM AMP 2.49554
40 1M0W ANP 2.49633
41 2HGS ADP 2.53165
42 2GQR ADP 2.53165
43 2GQS ADP 2.53165
44 5TT6 ATP 2.53807
45 5FBN 5WF 2.58303
46 1JXZ BCA 2.60223
47 3KAL ADP 2.60521
48 4DI8 0GY 2.64026
49 4DI8 0GZ 2.64026
50 5VZ0 ADP 2.64317
51 6EZ6 C5Z 2.64317
52 5AE9 OKO 2.64317
53 2WBV SIA 2.6455
54 4UWH JXM 2.66223
55 5AVF TAU 2.72374
56 3DNT ATP 2.72727
57 5D85 P1T 2.76074
58 4LH7 1X8 2.78638
59 4YZ5 SLT 2.8065
60 1KJ8 GAR 2.8133
61 1KJ8 ATP 2.8133
62 3PN1 IVH 2.83019
63 4F9U PBD 2.88462
64 4OAV ACP 2.93686
65 6EOM ALA LYS 2.93686
66 1U25 IHS 2.96736
67 3KMZ EQO 3.00752
68 4GYI ADP 3.02267
69 1Z2P ACP 3.08642
70 1Z2P I3S 3.08642
71 5FI4 5XV 3.09598
72 3W0O HY0 3.15186
73 3W0O ADP 3.15186
74 4CS9 AMP 3.1746
75 4D52 GXL 3.1746
76 4D52 GIV 3.1746
77 1ME8 RVP 3.18091
78 1EHI ADP 3.18302
79 1IA9 ANP 3.21429
80 2QK4 ATP 3.23054
81 3FC4 EDO 3.23054
82 1I7L ATP 3.23625
83 3TDV GDP 3.26797
84 2BMB PMM 3.30275
85 2DM6 NAP 3.3033
86 2DM6 IMN 3.3033
87 3JRS A8S 3.36538
88 1JG3 ADN 3.40426
89 1MGP PLM 3.51438
90 2VPQ ANP 3.54767
91 6E8I PTR 3.5503
92 3ITJ FAD 3.5503
93 2DT9 THR 3.59281
94 3OF1 CMP 3.65854
95 1VPV PLM 3.66667
96 2QF7 AGS 3.67107
97 4Z24 FAD 3.68098
98 4WTV ATP 3.6965
99 5GZ9 ANP 3.93443
100 1PWB GLC 3.9548
101 3KDJ A8S 3.9604
102 5IM3 DTP 3.96476
103 1TZD ADP 4
104 3UDZ ADP 4.0568
105 5VKT NAP 4.14365
106 3TM0 B31 4.18251
107 3TM0 ANP 4.18251
108 2YRX AMP 4.21286
109 3ETH ATP 4.22535
110 4ZS4 ATP 4.23453
111 6FL8 ADP 4.25532
112 6FL8 TIY 4.25532
113 3VPC ADP 4.25532
114 1PVN MZP 4.25532
115 4O1P ANP 4.25844
116 1U1J MET 4.31373
117 5TDF ADP 4.32099
118 1P6O HPY 4.34783
119 1CBK ROI 4.375
120 5OLK DTP 4.4186
121 5YK1 ANP 4.42478
122 4ZGP ADP 4.43686
123 5MW8 ATP 4.4586
124 3BP1 GUN 4.48276
125 3PVT 3HC 4.50161
126 4NZN 2OU 4.54545
127 4NZN ANP 4.54545
128 3X01 AMP 4.58015
129 3VPD ANP 4.62633
130 5GUD NDP 4.67091
131 2Q7D ANP 4.69897
132 3PDT ADP 4.72727
133 4OCJ NDG 4.74934
134 5C1P ADP 4.90196
135 5C1P DAL DAL 4.90196
136 1OBD ATP 4.90196
137 1OBD AMP 4.90196
138 1FFU FAD 4.90798
139 2GJ5 VD3 4.93827
140 2QX0 PH2 5.03145
141 1G1T SIA GAL MAG FUC 5.09554
142 2ZL4 ALA ALA ALA ALA 5.10204
143 2WKQ GTP 5.12048
144 4XYM A12 5.21739
145 4XZ3 ACP 5.21739
146 2TOH HBI 5.24781
147 4MV1 ADP 5.28634
148 1VKF CIT 5.31915
149 4CC6 L5Y 5.34591
150 4K7O EKZ 5.35714
151 4OMJ 2TX 5.39568
152 3PAK MAN 5.40541
153 2CHT TSA 5.51181
154 3UN3 G16 5.72687
155 1T36 ADP 5.75916
156 4Q5M ROC 5.91133
157 2BKK ADP 5.91716
158 4CYI ATP 5.93607
159 4O4F ATP 6.04839
160 4O4F IHP 6.04839
161 2IF8 ADP 6.06061
162 2YW2 ATP 6.13208
163 2DTJ THR 6.17978
164 2QS8 MET 6.2201
165 1TD2 PXL 6.27178
166 1OFZ FUC 6.31424
167 5JNN 6LM 6.31579
168 4MA6 28E 6.36943
169 3FSM 2NC 6.40394
170 3KA2 2NC 6.40394
171 2VQ5 HBA 6.46766
172 4R78 AMP 6.47249
173 4B7X NAP 6.54762
174 1T3Q FAD 6.54762
175 2PYW ADP 6.66667
176 3HAV ATP 6.68896
177 5YW5 ADE 6.70391
178 1W2D ADP 6.79245
179 1W2D 4IP 6.79245
180 3VOT ADP 6.82353
181 4WW7 AMP 6.89655
182 3PLS ANP 6.90162
183 4XH0 ADP 6.94789
184 1GSA ADP 6.96203
185 4FE2 ADP 7.05882
186 3UG4 AHR 7.48899
187 1IOW ADP 7.51634
188 1IOW PHY 7.51634
189 1E4E ADP 7.58017
190 4OCV ANP 7.65171
191 1FLJ GSH 7.69231
192 4DFU QUE 7.76398
193 5C4L 4XR 7.78816
194 5C4L SIS 7.78816
195 4M8E 29V 7.79221
196 1TQP ATP 7.80142
197 3FSY SCA 7.83133
198 1N62 FAD 7.83133
199 6CGD AKN 7.86885
200 6CGD GNP 7.86885
201 3TII ANP 8.1579
202 4JD3 COA 8.2153
203 4JD3 PLM 8.2153
204 5X2N ALA 8.44444
205 2RIF AMP 8.51064
206 4PZ6 GMP 8.51689
207 5LXT ACP 8.59375
208 3ORQ ADP 8.75332
209 3HRD MCN 8.78788
210 4FL3 ANP 8.81057
211 4IX4 ADP 8.85714
212 4KBA 1QM 9.06344
213 2CSN CKI 9.09091
214 2XOC ADP 9.1954
215 5JFS 6K0 9.39794
216 5K2M ADP 9.43396
217 3VHE 42Q 9.47075
218 5OKT 9XK 9.55414
219 4AZW ATP 9.55414
220 4ASE AV9 9.98532
221 2AQX ATP 10.0346
222 4CLI 5P8 10.3976
223 6GQM F8H 10.6707
224 3AB4 THR 10.6742
225 1GXS DKA 10.7407
226 4AG8 AXI 10.7595
227 1VJY 460 10.8911
228 5EQY 5RA 11.2219
229 4PNI KQQ 11.4537
230 4L9I 8PR 11.4537
231 2GNK ATP 11.6071
232 2QE4 JJ3 11.6935
233 5QIN J2V 11.7089
234 5ZCT ANP 11.7647
235 4N14 WR7 11.7834
236 5JAX 6J7 11.8519
237 5JKG 6LF 11.8971
238 3GQI ACP 11.9632
239 5W8E SXZ 12.2172
240 5W8E ADE 12.2172
241 3KRL KRL 12.2388
242 3SRV S19 12.2744
243 4UXL 5P8 12.3348
244 4F4P 0SB 12.4542
245 3RI1 3RH 12.4601
246 1OPK P16 12.5253
247 2PUL ACP 12.5945
248 5UR1 YY9 12.8617
249 3GNI ATP 13.1105
250 2H8H H8H 13.271
251 3DGY 2GP 13.4021
252 2IO8 ADP 13.4087
253 4EWH T77 13.4545
254 3PVW QRX 13.5095
255 5UKL SIX 13.5095
256 2OO8 RAJ 13.5647
257 6GWR FEW 13.6508
258 5CKW ANP 13.7472
259 3ALN ANP 14.0673
260 5AWM ANP 14.2132
261 6MJ7 ARG 14.5455
262 5MJA 7O3 14.7541
263 4YMJ 4EJ 14.8026
264 4FF8 14S 14.8607
265 2QLU ADE 14.9682
266 4NFE BEN 15.1899
267 5LI1 ANP 15.2542
268 4Y85 499 15.3614
269 1XJD STU 15.3623
270 3LQV ADE 15.3846
271 1JPA ANP 15.3846
272 3VRY B43 15.4185
273 5LI9 ACP 15.4286
274 3HMO STU 15.4971
275 3LXK MI1 15.5963
276 1Y57 MPZ 15.708
277 4YZC STU 15.8025
278 5Y86 HRM 15.8163
279 1OUK 084 15.847
280 2PVF ACP 15.8683
281 2XVD AS6 15.894
282 4LOO SB4 16.0665
283 3VPB ADP 16.0714
284 4WNK 453 16.1527
285 3HZT J60 16.2741
286 4RFM 3P6 16.5414
287 2X2M X2M 16.879
288 3OJI PYV 16.9312
289 5N87 N66 16.9329
290 3H9R TAK 16.9697
291 3ZLR X0B 17.0886
292 4IDT T28 17.1348
293 2P3C 3TL 17.1717
294 3GPO APR 17.2619
295 3BU5 ATP 17.3203
296 2F2U M77 17.4129
297 1U59 STU 17.4216
298 1CM8 ANP 17.4387
299 3PNA CMP 17.5325
300 3SXS PP2 17.5373
301 5C03 AGS 17.5439
302 3EKK GS2 17.5896
303 4BHN BH9 17.6647
304 4IZY 1J2 17.8862
305 4Y93 746 18.1614
306 4CSV STI 18.1818
307 3LXN MI1 18.239
308 4P5Z Q7M 18.2825
309 4E93 GUI 18.3024
310 6GIN IR2 18.6047
311 5T8O 76Z 18.6246
312 5USZ SKE 18.6851
313 5U6C 7YS 18.7302
314 4WOV 3SM 18.9274
315 4GJ3 0XP 19.2053
316 3TXO 07U 19.2635
317 4UX9 ANP 19.5055
318 5HCY 60D 19.6375
319 4QMN DB8 19.6774
320 4WB7 ATP 19.7531
321 3KMW ATP 19.9262
322 6E2O S0L 20
323 5EOB 5QQ 20.0627
324 5MY8 RXZ 20.1044
325 4K33 ACP 20.3077
326 5TA6 79D 20.3911
327 4AT3 LTI 20.4013
328 1IR3 ANP 20.5882
329 6ES0 BW8 20.8202
330 1RGE 2GP 20.8333
331 4BTK DTQ 21.0682
332 3E7O 35F 21.1111
333 3TTI KBI 21.3362
334 3GC8 B45 21.3514
335 2Y6O 1N1 21.6495
336 2JLD AG1 21.6667
337 3FC2 IBI 21.791
338 4QTB 38Z 21.8421
339 2V7O DRN 22.0238
340 3IGO ANP 22.2222
341 1K3A ACP 22.408
342 3E8N ATP 22.5806
343 3E8N VRA 22.5806
344 2QCS ANP 22.8571
345 3FHI ANP 22.8571
346 3IDB ANP 22.8571
347 1RE8 BD2 22.8571
348 4U0I 0LI 22.8571
349 6C0T EE4 23.0548
350 3NW7 LGV 23.127
351 4WB6 ATP 23.1429
352 4TWP AXI 23.6162
353 3LF0 ATP 23.6842
354 4I6H 1C8 23.7013
355 5EKO N17 23.7197
356 2GU8 796 23.7389
357 2ZV2 609 23.8255
358 1U5R ATP 23.8506
359 5ZTN CUR 24.0093
360 4E1Z 0MX 24.055
361 4NM5 ADP 24.1379
362 6FYL 3NG 24.2424
363 3PP0 03Q 24.2604
364 5KO1 6UY 24.3816
365 3G5D 1N1 24.4755
366 5WO4 B7V 24.5033
367 3ZRM ZRM 24.5283
368 5WNL STU 24.5614
369 1ZY5 ANP 24.7525
370 1BYG STU 24.8201
371 2OFV 242 24.9097
372 5EFQ ADP 25.072
373 3SLS ANP 25.3289
374 3UIM ANP 25.4601
375 2B9F ADP 25.4958
376 2B9J ADP 25.4958
377 2B9I ADP 25.4958
378 2B9H ADP 25.4958
379 4CRL C1I 25.6158
380 4WHZ 3NL 25.7143
381 1O9U ADZ 25.7143
382 4OTH DRN 25.8065
383 6GU6 1QK 25.8278
384 5HQ0 LZ9 25.8278
385 2HK5 1BM 25.9259
386 3F7Z 34O 26
387 4NST ADP 26.2108
388 5H2U 1N1 26.2172
389 6C7Y ADP 26.2238
390 5NKB 8ZT 26.4706
391 6CZ3 FLJ 26.5152
392 3C1X CKK 27.0777
393 3PTG 932 27.2727
394 5LPZ ADP 27.4096
395 5EH0 5NW 27.5194
396 5VC5 96M 27.6817
397 2F57 23D 27.7603
398 2WEL K88 28.4404
399 4H3Q ANP 28.7293
400 5BVE 4VG 28.8089
401 5X8I SQZ 28.9017
402 6CMJ F6J 28.972
403 6G33 5ID 29.4985
404 2VZ6 FEF 29.7125
405 3GC0 AMP 29.7872
406 6GUE FB8 30.1325
407 3O0G 3O0 30.137
408 1UNH IXM 30.137
409 2WU6 DKI 30.1837
410 5CEO 50D 30.3333
411 5LPB ADP 30.4054
412 4AU8 Z3R 30.7432
413 5DBX ANP 30.7927
414 6A1G 9OL 30.8333
415 2VN9 GVD 30.897
416 6FYV 3NG 31.1573
417 1PHK ATP 31.8792
418 2WEI VGG 32.0557
419 5JGA 6KC 32.0635
420 4AUA 4AU 33.2248
421 4H3P ANP 33.3333
422 5HES 032 34.8534
423 4ONA UW1 35.3306
424 5TO8 7FM 35.461
425 2BPM 529 35.9223
426 3BZ3 YAM 36.5942
427 4CFU 2WC 36.6337
428 4BCM T7Z 36.8771
429 4BCQ TJF 36.8771
430 4BCN T9N 37
431 2XMY CDK 37.2483
432 5LMK 6ZK 37.3737
433 4FG8 ATP 37.4603
434 4Q5H ANP 39.4737
435 2A19 ANP 41.5493
436 1V0O INR 42.0139
437 4DC2 ADE 42.8571
Pocket No.: 2; Query (leader) PDB : 2PZI; Ligand: AXX; Similar sites found with APoc: 43
This union binding pocket(no: 2) in the query (biounit: 2pzi.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2IHU TP9 1.22164
2 1NAA 6FA 1.84843
3 1RZM E4P 2.07101
4 2Z49 AMG 2.20264
5 2Z48 A2G 2.20264
6 3OBT SLB 2.53456
7 2FAV APR 2.77778
8 6C1S EFV 2.79001
9 1NZY BCA 3.0837
10 6FK3 PPI 3.17164
11 3E2M E2M 3.24324
12 1NJJ GET 3.29412
13 1Q3Q ANP 3.67107
14 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 3.84615
15 3A76 SPD 3.97727
16 3G5S FAD 4.06321
17 4JWH SAH 4.15335
18 2FB3 GTP 4.41176
19 4JWJ SAH 4.45545
20 4NVQ SAH 4.5614
21 4NVQ 2OD 4.5614
22 1DKU AP2 4.73186
23 5A1S FLC 4.91071
24 2BMZ XLM 4.96454
25 3ZS7 ATP 5
26 4GNC ASO 5.01672
27 2FXD DR7 5.05051
28 3ALT MLB 5.09554
29 1O68 KIV 5.81818
30 2UYN 2KT 6.97674
31 3RYC GDP 6.99301
32 5N0J FAD 7.12251
33 3CF6 SP1 7.18563
34 5CGE 51F 7.22022
35 5IXG OTP 8.87574
36 3CH6 311 10.1399
37 3CH6 NAP 10.1399
38 3BAZ NAP 10.5105
39 4IJ6 SEP 10.9005
40 1TWF UTP 11.6129
41 1O44 852 12.037
42 5COU ATP 12.3529
43 3UVD MB3 16.129
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