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Receptor
PDB id Resolution Class Description Source Keywords
3TL1 1.8 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE STREPTOMYCES COELICOLOR WHIE ORFVI AROMATASE/CYCLASE STREPTOMYCES COELICOLOR HELIX-GRIP FOLD POLYKETIDE C9-C14 AROMATASE/CYCLASE LINEARBETA-KETONE INTERMEDIATE BIOSYNTHETIC PROTEIN
Ref.: INSIGHT INTO THE MOLECULAR BASIS OF AROMATIC POLYKE CYCLIZATION: CRYSTAL STRUCTURE AND IN VITRO CHARACT OF WHIE-ORFVI. BIOCHEMISTRY V. 51 3079 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:161;
A:162;
B:161;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
JRO A:160;
B:160;
Valid;
Valid;
none;
none;
submit data
258.226 C14 H10 O5 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TL1 1.8 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE STREPTOMYCES COELICOLOR WHIE ORFVI AROMATASE/CYCLASE STREPTOMYCES COELICOLOR HELIX-GRIP FOLD POLYKETIDE C9-C14 AROMATASE/CYCLASE LINEARBETA-KETONE INTERMEDIATE BIOSYNTHETIC PROTEIN
Ref.: INSIGHT INTO THE MOLECULAR BASIS OF AROMATIC POLYKE CYCLIZATION: CRYSTAL STRUCTURE AND IN VITRO CHARACT OF WHIE-ORFVI. BIOCHEMISTRY V. 51 3079 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 3TL1 - JRO C14 H10 O5 CC1=Cc2cc3....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3TL1 - JRO C14 H10 O5 CC1=Cc2cc3....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 3TL1 - JRO C14 H10 O5 CC1=Cc2cc3....
2 3TVQ - DQH C15 H12 O7 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JRO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JRO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TL1; Ligand: JRO; Similar sites found with APoc: 411
This union binding pocket(no: 1) in the query (biounit: 3tl1.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6A0S NDP None
2 1ZDT PEF None
3 3KP6 SAL None
4 5D9J 0N8 None
5 1LBF 137 None
6 2PX6 DH9 None
7 3PMD 11A None
8 6FS8 E4Z None
9 3NHT U46 None
10 5NNT DPV None
11 1I2B USQ None
12 1I2B UPG None
13 1I2B NAD None
14 4QJR PIZ None
15 3STK PLM None
16 5CSD ACD None
17 5LJ0 6XX None
18 1KPG 16A None
19 5G3N X28 None
20 5CXI 5TW None
21 1BWO LPC None
22 2WOR 2AN None
23 6AYI C3G None
24 4BJ8 BTN None
25 5M36 9SZ 0.628931
26 5M37 9SZ 0.628931
27 3COW 52H 1.25786
28 6ALW BMJ 1.25786
29 6ALW BNV 1.25786
30 5DLY 5D7 1.25786
31 3B9Z CO2 1.25786
32 3WR7 COA 1.25786
33 1M2Z BOG 1.88679
34 6MPT C30 1.88679
35 1UOU CMU 1.88679
36 2CNT COA 1.88679
37 4BNU 9KQ 1.88679
38 1YP0 PEF 1.88679
39 1YMT DR9 1.88679
40 3BQD DAY 1.88679
41 5G5W R8C 1.88679
42 1NHZ 486 1.88679
43 6CHP F0Y 1.88679
44 1M2Z DEX 1.88679
45 3N29 GOL 1.88679
46 4LSJ LSJ 1.88679
47 4P6X HCY 1.88679
48 3SE5 ANP 1.88679
49 2E56 MYR 2.08333
50 1YRX FMN 2.47934
51 4MNS 2AX 2.51572
52 1R6N 434 2.51572
53 5UGW GSH 2.51572
54 4Q0A 4OA 2.51572
55 1EWF PC1 2.51572
56 4M4Q 21A 2.51572
57 5LGA 6VH 2.51572
58 3X1M COA 2.51572
59 3L0E G58 2.51572
60 5HCV 60R 2.51572
61 2A3I C0R 2.51572
62 4UDB CV7 2.51572
63 5MWY YNU 2.51572
64 5L7G 6QE 2.51572
65 2ZCQ B65 2.51572
66 5DUF G7A 2.51572
67 5E7V M7E 2.51572
68 2Z7I 742 2.51572
69 4JHG ZEA 2.51572
70 5MTE BB2 2.91971
71 5B4B LP5 3.14465
72 6CGN DA 3.14465
73 4R6W PC 3.14465
74 4U0S ADP 3.14465
75 4IGH ORO 3.14465
76 4IGH FMN 3.14465
77 4IGH 1EA 3.14465
78 3Q8G PEE 3.14465
79 3LDW IPE 3.14465
80 1ZB6 DIN 3.14465
81 3LDW ZOL 3.14465
82 3FYS PLM 3.14465
83 3AQT RCO 3.14465
84 4WGF HX2 3.14465
85 5VOP C2F 3.14465
86 1HG4 LPP 3.14465
87 4QWT ACD 3.14465
88 1RQJ RIS 3.14465
89 3NT6 COA 3.14465
90 3E3U NVC 3.14465
91 3R1V AZB 3.14961
92 4PSB GA3 3.22581
93 3WQM B29 3.77358
94 4OMJ 2TX 3.77358
95 5IKR ID8 3.77358
96 5Z1N PEF 3.77358
97 1ZGA HMK 3.77358
98 3HLX PQQ 3.77358
99 2YJD YJD 3.77358
100 4O1Z MXM 3.77358
101 4MRP GSH 3.77358
102 1MGP PLM 3.77358
103 1VPV PLM 3.77358
104 4XRZ SI6 3.77358
105 3CEV ARG 3.77358
106 2I0G I0G 3.77358
107 3HCN CHD 3.77358
108 1OAA OAA 3.77358
109 5J6A P46 3.77358
110 2VAT COA 3.77358
111 1RX0 2MC 3.77358
112 2YG2 S1P 3.77358
113 6AYH C3G 3.77358
114 5GWX SAM 3.77358
115 5GWX SAR 3.77358
116 3E7O 35F 3.77358
117 1N83 CLR 3.77358
118 5BV6 35G 3.94737
119 2FTB OLA 4
120 5C1M 4VO 4
121 2WCJ M21 4.25532
122 2A1L PCW 4.40252
123 5GUE GGS 4.40252
124 1OLM VTQ 4.40252
125 5AAV GW5 4.40252
126 2UXI G50 4.40252
127 4OIC A8S 4.40252
128 5WIU AQD 4.40252
129 1SR7 MOF 4.40252
130 3KC1 2T6 4.40252
131 2E3N 6CM 4.40252
132 5K2M ADP 4.40252
133 4OHU 2TK 4.40252
134 4OHU NAD 4.40252
135 1UDY FAD 4.40252
136 4OAR 2S0 4.40252
137 3QKD HI0 4.40252
138 2BJ4 OHT 4.40252
139 6CB2 OLC 4.40252
140 1SBR VIB 4.40252
141 1LNM DTX 4.40252
142 3OKI OKI 4.40252
143 2QE4 JJ3 4.40252
144 4MGB XDH 4.40252
145 3NC9 TR3 4.40252
146 4FC7 COA 4.40252
147 4FC7 NAP 4.40252
148 2JJK R15 4.40252
149 4XF6 ADP 4.40252
150 5OSW AE4 4.40252
151 2E2R 2OH 4.40252
152 3R9C ECL 4.40252
153 5ICK FEZ 4.40252
154 3E2M E2M 4.40252
155 3F5K CE5 4.40252
156 1BUC CAA 4.40252
157 3P9T TCL 4.40252
158 4TV1 36M 4.40252
159 5EHR 5OD 4.40252
160 1O6U PLM 4.40252
161 1OGX EQU 4.58015
162 2EVL GAL SPH EIC 5.03145
163 1N1G BCP 5.03145
164 2Q0D ATP 5.03145
165 5W7R 9Z7 5.03145
166 1Y0G 8PP 5.03145
167 5A8E XTK 5.03145
168 2RH1 CAU 5.03145
169 3GKJ HC3 5.03145
170 4K10 NI9 5.03145
171 1PZO CBT 5.03145
172 2WZG UPG 5.03145
173 3G58 988 5.03145
174 4OIV XX9 5.03145
175 5IKH 6BW 5.03145
176 1XON PIL 5.03145
177 5N5U 7N8 5.03145
178 3RDE OYP 5.03145
179 1PK8 ATP 5.03145
180 3G4G D71 5.03145
181 3D78 NBB 5.04202
182 5WL1 CUY 5.05051
183 3QUZ QUV 5.05051
184 3F8C HT1 5.55556
185 3TDC 0EU 5.66038
186 5ICE 2H4 5.66038
187 6GL8 F3Q 5.66038
188 5EEH P9P 5.66038
189 5EEH SAH 5.66038
190 2Q6B HR2 5.66038
191 1N4H REA 5.66038
192 3GWT 066 5.66038
193 1AOE NDP 5.66038
194 1AOE GW3 5.66038
195 5UFS 1TA 5.66038
196 4E2J MOF 5.66038
197 1XM4 PIL 5.66038
198 3EYK EYK 5.66038
199 3P5P A3C 5.66038
200 5NI5 8YB 5.66038
201 3GN8 DEX 5.66038
202 3KMZ EQO 5.66038
203 5OHJ 9VE 5.66038
204 5EY0 GTP 5.66038
205 4WT2 3UD 5.71429
206 1POC GEL 5.97015
207 4KBS PX2 6.28931
208 1WUB OTP 6.28931
209 3LN0 52B 6.28931
210 5IXK 6EW 6.28931
211 3OJI PYV 6.28931
212 5AZC PGT 6.28931
213 5LWY OLB 6.28931
214 1RL4 BL5 6.28931
215 5LX9 OLB 6.28931
216 5JO1 6LM 6.28931
217 4OYA 1VE 6.28931
218 3T6E UQ9 6.28931
219 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 6.28931
220 4DS8 A8S 6.28931
221 1LVK MNT BEF 6.28931
222 2Q1H AS4 6.28931
223 3M31 FAD 6.28931
224 3RLF MAL 6.28931
225 5H5A 6OU 6.28931
226 2VVT I24 6.28931
227 4LZJ 22H 6.28931
228 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 6.28931
229 6ESN BWE 6.28931
230 5APK 76E 6.28931
231 1FCH TYR GLN SER LYS LEU 6.28931
232 3WDM ADN 6.28931
233 4X6F 3XU 6.28931
234 2CER PGI 6.28931
235 4V1T ADP 6.28931
236 5NTW 98N 6.28931
237 5OLK DTP 6.28931
238 2ZPA ACO 6.28931
239 5K52 OCD 6.41509
240 3SFI 3SF 6.91824
241 3V49 PK0 6.91824
242 1ZED PNP 6.91824
243 2AX9 BHM 6.91824
244 5V13 JH3 6.91824
245 5K7K 6RJ 6.91824
246 3B1M KRC 6.91824
247 3JRS A8S 6.91824
248 2HFP NSI 6.91824
249 4F7E 0SH 6.91824
250 4J7U YTZ 6.91824
251 4J7U NAP 6.91824
252 5Y72 DST 6.91824
253 4TWP AXI 6.91824
254 5MW4 5JU 6.91824
255 3G9E RO7 6.91824
256 1ZPD CIT 6.91824
257 4Q9M FPP 6.91824
258 4XVX P6G FDA 6.91824
259 5TDU PCR 6.91824
260 4WVO 3UZ 6.91824
261 3RMK BML 6.91824
262 6BYM HC3 6.91824
263 4D7M TDC 6.91824
264 1OPK P16 6.91824
265 6AD9 KK4 6.91824
266 2IYA ZIO 6.91824
267 2VWA PTY 6.93069
268 3RET SAL 6.93069
269 3RET PYR 6.93069
270 3KO0 TFP 6.93069
271 3O01 DXC 7.54717
272 3RUG DB6 7.54717
273 3PVT 3HC 7.54717
274 1YKD CMP 7.54717
275 3V66 D3A 7.54717
276 3SCM LGN 7.54717
277 2R40 20E 7.54717
278 1I0B PEL 7.54717
279 5N26 CPT 7.54717
280 4YC9 4C1 7.54717
281 2QJY SMA 7.54717
282 5UL5 PLM 7.54717
283 5UL5 8D7 7.54717
284 5KD6 6C7 7.54717
285 4RSE PLM 7.54717
286 4E70 N7I 7.54717
287 5CX6 CDP 7.54717
288 4RJD TFP 7.57576
289 3N7S 3N7 7.82609
290 2IYG FMN 8.06452
291 4RHP PEF 8.1761
292 4R3L COA 8.1761
293 3WCA FPS 8.1761
294 4P42 PEE 8.1761
295 4CRL C1I 8.1761
296 3GZ9 D32 8.1761
297 3IT1 TLA 8.1761
298 1GEG GLC 8.1761
299 5W8Q BU4 8.1761
300 6FQZ 6PG 8.1761
301 4PIO SAH 8.1761
302 5ZM4 AKG 8.1761
303 5ZM4 9FU 8.1761
304 3DZT EAH 8.1761
305 5IF4 6AK 8.1761
306 2X5W K2B 8.1761
307 2XXP DSL 8.80503
308 3FAL REA 8.80503
309 3H0A 9RA 8.80503
310 1DKF OLA 8.80503
311 1FM9 9CR 8.80503
312 1LN1 DLP 8.80503
313 4POJ 2VP 8.80503
314 1WWZ ACO 8.80503
315 4XU6 TDA 8.80503
316 6A5Y 9CR 8.80503
317 4M8E 29V 8.80503
318 1RDT L79 8.80503
319 3ZPG 5GP 8.80503
320 5ZCT ANP 8.80503
321 4DXJ IPE 9.43396
322 2XFH CL6 9.43396
323 2OBD PCW 9.43396
324 4DHY S41 9.43396
325 5T67 JHZ 9.43396
326 5T67 SAH 9.43396
327 4YUS FMN 9.43396
328 5MBC FMN 9.43396
329 4DXJ 0M9 9.43396
330 6CAY ERG 9.46746
331 4RLT FSE 9.52381
332 4ZGM 32M 9.67742
333 3GYT DL4 10.0629
334 4ZVV NAD 10.0629
335 4ZVV GN0 10.0629
336 4ZBR DIF 10.0629
337 4ZBR NPS 10.0629
338 4KXL 6C6 10.5263
339 5UR6 8KM 10.6918
340 5JKG 6LF 10.6918
341 1P1M MET 10.6918
342 3GFZ FMN 10.6918
343 2ZXG S23 10.6918
344 6DQU GLY ILE ILE ASN THR LEU 10.6918
345 4EI7 GDP 10.6918
346 2HW2 RFP 11.8881
347 4LA7 A1O 11.9497
348 3VRV YSD 11.9497
349 5JNN 6LM 11.9497
350 4GBD MCF 12.5786
351 2QZT PLM 12.6126
352 5W7B MYR 12.766
353 3CX5 SMA 12.963
354 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 13.3333
355 1NU4 MLA 13.4021
356 3MBG FAD 13.6691
357 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 13.8365
358 3NMV PYV 13.8365
359 4KM2 ATR 13.8365
360 4KM2 TOP 13.8365
361 2O4J VD4 13.8365
362 4NKW PLO 13.8365
363 3KYQ DPV 13.8365
364 1T27 PCW 14.4654
365 5C9J DAO 14.4654
366 5C9J STE 14.4654
367 4GU5 FAD 14.4654
368 1EZV SMA 14.5455
369 2YB9 HA0 15.0943
370 2IW1 U2F 15.0943
371 5XDT MB3 15.0943
372 2BYC FMN 15.3285
373 4UBS DIF 15.7233
374 2HKJ RDC 15.7233
375 3O03 GCO 15.7233
376 3VC3 C6P 15.7233
377 5MOB A8S 15.7233
378 4J7Q B7N 16.3522
379 5TH5 7C5 16.3522
380 4WO4 JLS 16.9811
381 3HUJ AGH 16.9811
382 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 16.9811
383 3KXC PLM 17.0886
384 1YOK P6L 17.6101
385 1ZDU P3A 17.6101
386 5UNJ RJW 17.6101
387 5V4R MGT 17.6101
388 1YUC EPH 17.6101
389 5WRE 7TL 18.0645
390 3KDJ A8S 18.239
391 2Y69 CHD 18.5567
392 1SIV PSI 19.1919
393 2J1P GRG 20.1258
394 2UW1 GVM 20.1258
395 2A06 SMA 20.9877
396 5W97 CHD 21.1765
397 5Z84 CHD 21.1765
398 5ZCO CHD 21.1765
399 5ZCO PSC 21.1765
400 2DYS PSC 21.1765
401 2DYS TGL 21.1765
402 2DYR TGL 21.1765
403 5Z84 PSC 21.1765
404 2DYR PSC 21.1765
405 4KWD JF2 21.3836
406 3W5N RAM 21.3836
407 4F06 PHB 21.3836
408 4COL DTP 21.3836
409 4DOL PLM 23.2704
410 2FDW D3G 24.5283
411 4OGQ 7PH 27.673
Pocket No.: 2; Query (leader) PDB : 3TL1; Ligand: JRO; Similar sites found with APoc: 58
This union binding pocket(no: 2) in the query (biounit: 3tl1.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1T57 FMN None
2 5YJF SAH None
3 1XRO LEU 1.25786
4 4R57 ACO 1.88679
5 5UC1 486 1.88679
6 3Q2H QHF 2.51572
7 2O5L MNR 2.61438
8 3NTA COA 3.14465
9 4QHP 32Q 3.14465
10 2F2G HMH 3.14465
11 3E85 BSU 3.16456
12 3KFC 61X 3.77358
13 5UC4 83S 3.77358
14 3VPD ANP 3.77358
15 3IPQ 965 3.77358
16 3T58 FAD 3.77358
17 3JZ0 CLY 4.40252
18 2E7F C2F 4.40252
19 4MG7 27H 4.40252
20 3KRO DST 4.40252
21 3KRO IPE 4.40252
22 6BQC LOP 4.40252
23 5XWV 8H6 5.03145
24 6FK6 DOK 5.03145
25 4JZX 476 5.03145
26 5WL1 D3D 5.05051
27 2HFN FMN 5.22876
28 1XMU ROF 5.66038
29 4LPG 1MV 6.28931
30 4WPF 3SN 6.28931
31 5X8Q 82R 6.28931
32 1OZH HE3 6.28931
33 1QIN GIP 6.91824
34 1WMA AB3 6.91824
35 5UKL SIX 6.91824
36 4XSU GLC 7.54717
37 4XSU UDP 7.54717
38 2R0N TGC 8.1761
39 2ZSH GA3 8.18182
40 4RJK TPP 8.80503
41 1RDT 570 8.80503
42 3ZX4 2M8 8.80503
43 2E9L OLA 9.43396
44 2E9L PLM 9.43396
45 2E9L BGC 9.43396
46 1TFZ 869 10.0629
47 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 11.3208
48 5XPL 8C9 11.9497
49 5L8N 6RQ 12.5
50 3P9C SAH 13.2075
51 3ER9 3AT 13.2075
52 3AWJ COA 14.4654
53 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 16.9811
54 3GWL FAD 17.9245
55 2YCJ C2F 18.8679
56 5ZCO TGL 21.1765
57 1PZL MYR 21.3836
58 4OGQ 3WM 27.673
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