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Receptor
PDB id Resolution Class Description Source Keywords
1JGS 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE MULTIPLE ANTIBIOTIC RESISTANCE REPRESSOR, MARR ESCHERICHIA COLI TRANSCRIPTION REGULATION DNA-BINDING REPRESSOR ANTIBIOTICRESISTANCE TRANSCRIPTION
Ref.: THE CRYSTAL STRUCTURE OF MARR, A REGULATOR OF MULTI ANTIBIOTIC RESISTANCE, AT 2.3 A RESOLUTION. NAT.STRUCT.BIOL. V. 8 710 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAL A:256;
A:257;
Valid;
Valid;
none;
none;
submit data
138.121 C7 H6 O3 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JGS 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE MULTIPLE ANTIBIOTIC RESISTANCE REPRESSOR, MARR ESCHERICHIA COLI TRANSCRIPTION REGULATION DNA-BINDING REPRESSOR ANTIBIOTICRESISTANCE TRANSCRIPTION
Ref.: THE CRYSTAL STRUCTURE OF MARR, A REGULATOR OF MULTI ANTIBIOTIC RESISTANCE, AT 2.3 A RESOLUTION. NAT.STRUCT.BIOL. V. 8 710 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 1JGS - SAL C7 H6 O3 c1ccc(c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1JGS - SAL C7 H6 O3 c1ccc(c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 1JGS - SAL C7 H6 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SAL 1 1
2 PHT 0.576923 0.636364
3 JKE 0.516129 0.625
4 DBH 0.5 0.869565
5 3HA 0.470588 0.633333
6 GRE 0.466667 0.909091
7 3GQ 0.419355 0.636364
8 GTQ 0.411765 0.952381
9 DOB 0.4 0.952381
10 CAQ 0.4 0.681818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JGS; Ligand: SAL; Similar sites found with APoc: 402
This union binding pocket(no: 1) in the query (biounit: 1jgs.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 4KOT CE3 None
2 4WN5 MVC None
3 2C9E PID None
4 3E3U NVC None
5 6F6E PLM None
6 1BOB ACO None
7 5JPH COA None
8 2D5X L35 None
9 3RET PYR None
10 6A0S NDP None
11 5LGA 6VH None
12 3RET SAL None
13 5AZC PGT None
14 5K53 STE None
15 4R57 ACO None
16 4DM8 REA None
17 5I8F ML1 None
18 5NM7 GLY None
19 2EV1 OLA None
20 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY None
21 2JBZ COA None
22 5MT9 SRO None
23 1X0P FAD None
24 1ZEI CRS None
25 4H6U ACO None
26 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN None
27 2IFB PLM None
28 3B6C SDN None
29 1ELR ACE MET GLU GLU VAL ASP None
30 4RW3 TDA 1.44928
31 5LS7 ACO 1.45985
32 3N7S 3N7 2.08333
33 4XPL ACO 2.17391
34 3NJQ NJQ 2.17391
35 4P3H 25G 2.17391
36 4KVX ACO 2.17391
37 3WQM B29 2.17391
38 3KFC 61X 2.17391
39 2BES RES 2.17391
40 1LQY BB2 2.17391
41 3WR7 COA 2.17391
42 2BYC FMN 2.18978
43 4MYD 164 2.89855
44 2IXH TRH 2.89855
45 4V3I ASP LEU THR ARG PRO 2.89855
46 3COW 52H 2.89855
47 4O1Z MXM 2.89855
48 5UWA 8ND 2.89855
49 5IF4 6AK 2.89855
50 2JAJ D20 2.89855
51 3LN0 52B 2.89855
52 5J6A P46 2.89855
53 4XU6 TDA 2.89855
54 4B7H NDP 2.89855
55 3QMK SGN IDS SGN IDS 2.89855
56 2C0U FAD NBT 2.89855
57 1QO8 FAD 2.89855
58 2YNC YNC 2.89855
59 5BVT PAM 2.98507
60 2X4T ASN LEU VAL PRW MET VAL ALA THR VAL 3
61 2IYA ZIO 3.06604
62 1WWZ ACO 3.62319
63 5G5W R8C 3.62319
64 6FS0 E4W 3.62319
65 4RHP PEF 3.62319
66 3VVY ET 3.62319
67 3D9F FAD 3.62319
68 2J7T 274 3.62319
69 4A7W GTP 3.62319
70 3TTC ADP 3.62319
71 2OKL BB2 3.62319
72 1TMX HGX 3.62319
73 4UNR QZE 3.62319
74 1Z3C SA8 3.62319
75 2C78 PUL 3.62319
76 5L13 6ZE 3.62319
77 1TIP F6P 3.62319
78 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 4.08163
79 2GU8 796 4.34783
80 2OWZ CIT 4.34783
81 2CNT COA 4.34783
82 3V49 PK0 4.34783
83 3STD MQ0 4.34783
84 3QKD HI0 4.34783
85 6BMM OLB 4.34783
86 5A8E XTK 4.34783
87 3P2E SAH 4.34783
88 5TV6 PML 4.34783
89 5IJJ I6P 4.34783
90 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 4.34783
91 1T57 FMN 4.34783
92 3B6Z CO7 4.34783
93 6EYT NDG 4.34783
94 4NKT 2KH 4.34783
95 5A86 D7E 4.34783
96 1M13 HYF 4.34783
97 4UP3 FAD 4.34783
98 3ZLR X0B 4.34783
99 1N1G BCP 4.34783
100 4QVX 3CQ 4.34783
101 5X8G S0N 4.34783
102 5H62 UDP 4.34783
103 6MVU K4V 4.34783
104 6DQU GLY ILE ILE ASN THR LEU 4.34783
105 5F5N 5VD 4.34783
106 1RE8 BD2 4.34783
107 5L2M 6ZY 4.34783
108 5U98 1KX 4.34783
109 1A05 IPM 4.34783
110 1I1D 16G 4.34783
111 1I1D COA 4.34783
112 5BQI GSH 4.34783
113 5BQI 4UL 4.34783
114 3P3G 3P3 4.34783
115 3P3G UKW 4.34783
116 3HP9 CF1 4.34783
117 1ZED PNP 4.34783
118 1UBY DMA 4.34783
119 2UW1 GVM 4.34783
120 3CEV ARG 4.34783
121 5MTE BB2 4.37956
122 6BVM EBV 4.79042
123 6BVL EBY 4.79042
124 6BVK EAV 4.79042
125 6BVJ EAS 4.79042
126 3JRS A8S 4.80769
127 3FON VAL ASN ASP ILE PHE GLU ALA ILE 5
128 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 5
129 1LEK GLU GLN TYR LYS PHE TYR SER VAL 5.05051
130 1SR7 MOF 5.07246
131 5LOF 70R 5.07246
132 4ASJ N6A 5.07246
133 6EQ8 BQZ 5.07246
134 4R6W PC 5.07246
135 6EWZ GTP 5.07246
136 1VDC FAD 5.07246
137 1YKD CMP 5.07246
138 4U9W COA 5.07246
139 3QM1 ZYC 5.07246
140 4MSG 2C6 5.07246
141 1FP1 HCC 5.07246
142 4QWT ACD 5.07246
143 2QE0 NAP 5.07246
144 1OPK MYR 5.07246
145 4OAR 2S0 5.07246
146 4ETZ C2E 5.07246
147 3K7S R52 5.07246
148 3VHZ SOG 5.07246
149 4JE7 BB2 5.07246
150 3LDW IPE 5.07246
151 3LDW ZOL 5.07246
152 3OU2 SAH 5.07246
153 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 5.07246
154 1ESM COA 5.07246
155 5HR5 F6P 5.07246
156 1GJW GLC 5.07246
157 3VRY B43 5.07246
158 5OLK DTP 5.07246
159 3TIK JKF 5.07246
160 3ETG GWD 5.07246
161 5L01 6Z4 5.07246
162 6CAY ERG 5.07246
163 2CB3 MLD 5.07246
164 2J1P GRG 5.07246
165 2XCM ADP 5.43478
166 5Y02 HBX 5.60748
167 2EW5 Y12 5.7971
168 1YQZ FAD 5.7971
169 4DR9 BB2 5.7971
170 1H0A I3P 5.7971
171 5TUX ECH 5.7971
172 2NU8 COA 5.7971
173 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 5.7971
174 3VV5 SLZ 5.7971
175 3L1N PLM 5.7971
176 5UI2 EQ3 5.7971
177 2OBD 2OB 5.7971
178 5XWV 8H6 5.7971
179 5CSD ACD 5.7971
180 2OBD PCW 5.7971
181 1GNI OLA 5.7971
182 5HGR 45D 5.7971
183 5B25 4QJ 5.7971
184 4ZOW CLM 5.7971
185 5UC4 83S 5.7971
186 2C5A GDC 5.7971
187 2C5A NAD 5.7971
188 3A51 VDY 5.7971
189 4QOM PYG 5.7971
190 5HH0 COA 5.7971
191 1N46 PFA 5.7971
192 2APC UDM 5.7971
193 3WCA FPS 5.7971
194 5AK0 F6P 5.7971
195 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 6
196 3G08 FEE 6.06061
197 1U1B PAX 6.45161
198 5CUQ NSC 6.52174
199 3JRX S1A 6.52174
200 3EE4 MYR 6.52174
201 5K04 COA 6.52174
202 4E70 N7I 6.52174
203 2WPX ACO 6.52174
204 2WPW ACO 6.52174
205 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 6.52174
206 5MW4 5JU 6.52174
207 1LVK MNT BEF 6.52174
208 3GKJ HC3 6.52174
209 3WBG 2AN 6.52174
210 5MBC FMN 6.52174
211 5O0B 9FE 6.52174
212 3RS8 ALA TRP LEU PHE GLU ALA 6.52174
213 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 6.52174
214 3RY9 1CA 6.52174
215 4PFT MAB 6.52174
216 3AQT RCO 6.52174
217 1L7P SEP 6.52174
218 1P0H ACO 6.52174
219 1P0H COA 6.52174
220 1Y7I SAL 6.52174
221 1YKI NFZ 6.52174
222 5A4W QCT 6.52174
223 3L41 LYS PRO SEP GLN GLU LEU 6.52174
224 2HU5 GLY PHE 6.52174
225 1W2D 4IP 6.52174
226 1HBK MYR 6.74157
227 1FP2 HMO 7.24638
228 5NWI TYR PHE SER SEP ASN 7.24638
229 2C3Q GTX 7.24638
230 1W96 S1A 7.24638
231 5AG3 3EB 7.24638
232 5LPA ATP 7.24638
233 5LPA 71R 7.24638
234 5UR6 8KM 7.24638
235 3R9V DXC 7.24638
236 6BMS PLM 7.24638
237 3UG4 AHR 7.24638
238 5IM3 DTP 7.24638
239 4URG C2E 7.24638
240 4AG8 AXI 7.24638
241 3KMZ EQO 7.24638
242 3CYI ATP 7.27273
243 1G27 BB1 7.97101
244 5MWY YNU 7.97101
245 5L7G 6QE 7.97101
246 3FPF TNA 7.97101
247 5HCV 60R 7.97101
248 5G57 6M5 7.97101
249 5BVE 4VG 7.97101
250 4YUS FMN 7.97101
251 3FPF MTA 7.97101
252 1ZPD CIT 7.97101
253 4UDB CV7 7.97101
254 6B5G CQY 7.97101
255 3NB0 G6P 7.97101
256 4X8D 3GC 7.97101
257 1T3Q MCN 7.97101
258 5C9J STE 7.97101
259 3OV6 MK0 7.97101
260 4RC8 STE 7.97101
261 4BFW ZVW 7.97101
262 2IID PHE 7.97101
263 2IID FAD 7.97101
264 6B5G NAD 7.97101
265 3EWC MCF 7.97101
266 3R35 4CO 7.97101
267 1NF8 BOG 7.97101
268 4A1O AMZ 7.97101
269 5EUD 5S6 7.97101
270 5C1M CLR 8
271 5EK3 5PK 8.69565
272 3KDJ A8S 8.69565
273 3GWT 066 8.69565
274 3AL3 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 8.69565
275 3OJI PYV 8.69565
276 4FDV 0UK 8.69565
277 1EE0 CAA 8.69565
278 5UC9 MYR 8.69565
279 1MV8 NAD 8.69565
280 1MUU NAD 8.69565
281 1BZL GCG 8.69565
282 2GSQ GBI 8.69565
283 4F7E 0SH 8.69565
284 2WZG UPG 8.69565
285 3NMV PYV 8.69565
286 4URN NOV 9.42029
287 4B5P ACO 9.42029
288 2YJD YJD 9.42029
289 2I0G I0G 9.42029
290 4XB4 45D 9.42029
291 3OLL EST 9.42029
292 1U3R 338 9.42029
293 4J24 EST 9.42029
294 5DXG EST 9.42029
295 5DXE EST 9.42029
296 2I80 G1L 9.42029
297 6D28 NEC 9.42029
298 5FRD COA 9.42029
299 2ZPA ACO 9.42029
300 5TK8 7D5 9.42029
301 2GFD RDA 9.42029
302 4WRI OKA 9.42029
303 3R1V AZB 9.44882
304 1OW4 2AN 10.0775
305 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 10.1266
306 1QXO FMN 10.1449
307 4URL XAM 10.1449
308 5HYR EST 10.1449
309 5IUW IAC 10.1449
310 4MG7 27H 10.1449
311 4MGB XDH 10.1449
312 3UUA 0CZ 10.1449
313 5WGQ EST 10.1449
314 3UUD EST 10.1449
315 5N8V KZZ 10.1449
316 3RGA ILD 10.1449
317 4MGD 27N 10.1449
318 5D9J 0N8 10.1449
319 5WGD EST 10.1449
320 5DX3 EST 10.1449
321 5OCA 9QZ 10.1449
322 4MG9 27K 10.1449
323 4MGA 27L 10.1449
324 4TV1 36M 10.1449
325 5XK9 GST 10.1449
326 5Z21 NAI 10.1449
327 4WVO 3UZ 10.8696
328 3GFZ FMN 10.8696
329 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 10.8696
330 4LZJ 22H 10.8696
331 4CRL C1I 10.8696
332 1DTL BEP 10.8696
333 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 10.8696
334 6BQC LOP 10.8696
335 1EM6 CP4 10.8696
336 4FAJ LEU VAL THR LEU VAL PHE VAL 10.8696
337 1BWO LPC 11.1111
338 1S17 GNR 11.5942
339 4L80 1VU 11.5942
340 5J32 IPM 11.5942
341 3GST GPR 12.3188
342 3HCN CHD 12.3188
343 3PMA SCR 12.3188
344 4XDA ADP 12.3188
345 1S7G NAD 12.3188
346 1XMY ROL 13.0435
347 1XM4 PIL 13.0435
348 4YWV SSN 13.0435
349 4QC6 30N 13.0435
350 2WVZ KIF 13.0435
351 5TBM 79A 13.6752
352 4P6W MOF 13.7681
353 4E2J MOF 13.7681
354 5KLP IHP 13.7681
355 6A5Y 9R0 13.7681
356 3BEJ MUF 13.7681
357 5UFS 1TA 13.7681
358 6A5Y 9CR 13.7681
359 3G4G D71 14.4928
360 3ZQE DXC 14.4928
361 1DMH LIO 14.4928
362 5Z1N PEF 14.4928
363 3ZUY TCH 14.4928
364 4V2O CLQ 14.6341
365 3KYQ DPV 15.2174
366 4HN1 TYD 15.2174
367 3RDE OYP 15.2174
368 4ZW3 4S9 15.2174
369 5TDU PCR 15.4762
370 3RMK BML 15.6627
371 5OSW DIU 15.942
372 4CA5 3EF 15.942
373 5N87 N66 15.942
374 5YWX 93C 15.942
375 5YWX GSH 15.942
376 3WHB DCC 16.6667
377 2JFN UMA 16.6667
378 3RUG DB6 16.6667
379 3VHE 42Q 16.6667
380 3GNI ATP 16.6667
381 2BIF BOG 17.3913
382 5DCH 1YO 17.3913
383 5NTW 98N 18.8406
384 1LSH PLD 19.5652
385 3HY2 ATP 19.5652
386 2Y69 CHD 20
387 3HRD MCN 20.2899
388 1LRI CLR 20.4082
389 2VWA PTY 22.7723
390 6FTB M0E 23.1884
391 2DYS PGV 23.2143
392 2DYS PEK 23.2143
393 5ZCO PEK 23.2143
394 5W97 CHD 23.2143
395 2DYR PEK 23.2143
396 4LY9 S6P 23.913
397 5Y79 3PG 26.087
398 1RDT L79 26.087
399 2OZ5 7XY 27.5362
400 1XQD DND 29.7101
401 3GN8 DEX 33.3333
402 3OKI OKI 35.7143
403 4J26 EST 50
Pocket No.: 2; Query (leader) PDB : 1JGS; Ligand: SAL; 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: 1jgs.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JGS; Ligand: SAL; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 1jgs.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 5UAV NDP 5.07246
2 5UAV TFB 5.07246
3 4AVB CMP 5.7971
4 1VQ2 DDN 5.7971
5 4V1T ADP 6.52174
6 3W54 RNB 7.97101
7 2CE7 ADP 15.942
8 1EZV SMA 18.1159
Pocket No.: 4; Query (leader) PDB : 1JGS; Ligand: SAL; 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: 1jgs.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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