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Receptor
PDB id Resolution Class Description Source Keywords
1TT8 1 Å EC: 4.1.3.40 CHORISMATE LYASE WITH PRODUCT, 1.0 A RESOLUTION ESCHERICHIA COLI NEW FOLD UBIQUINONE PATHWAY 123654 ANTIPARALLEL SHEET LYA
Ref.: STRUCTURAL ANALYSIS OF LIGAND BINDING AND CATALYSIS CHORISMATE LYASE. ARCH.BIOCHEM.BIOPHYS. V. 445 72 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHB A:400;
Valid;
none;
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138.121 C7 H6 O3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TT8 1 Å EC: 4.1.3.40 CHORISMATE LYASE WITH PRODUCT, 1.0 A RESOLUTION ESCHERICHIA COLI NEW FOLD UBIQUINONE PATHWAY 123654 ANTIPARALLEL SHEET LYA
Ref.: STRUCTURAL ANALYSIS OF LIGAND BINDING AND CATALYSIS CHORISMATE LYASE. ARCH.BIOCHEM.BIOPHYS. V. 445 72 2006
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FW9 - PHB C7 H6 O3 c1cc(ccc1C....
2 1TT8 - PHB C7 H6 O3 c1cc(ccc1C....
3 1JD3 - PHB C7 H6 O3 c1cc(ccc1C....
4 2AHC - VNL C8 H7 O4 COc1cc(ccc....
5 1XLR - VNL C8 H7 O4 COc1cc(ccc....
6 1G1B - PHB C7 H6 O3 c1cc(ccc1C....
7 1G81 - PHB C7 H6 O3 c1cc(ccc1C....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FW9 - PHB C7 H6 O3 c1cc(ccc1C....
2 1TT8 - PHB C7 H6 O3 c1cc(ccc1C....
3 1JD3 - PHB C7 H6 O3 c1cc(ccc1C....
4 2AHC - VNL C8 H7 O4 COc1cc(ccc....
5 1XLR - VNL C8 H7 O4 COc1cc(ccc....
6 1G1B - PHB C7 H6 O3 c1cc(ccc1C....
7 1G81 - PHB C7 H6 O3 c1cc(ccc1C....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FW9 - PHB C7 H6 O3 c1cc(ccc1C....
2 1TT8 - PHB C7 H6 O3 c1cc(ccc1C....
3 1JD3 - PHB C7 H6 O3 c1cc(ccc1C....
4 2AHC - VNL C8 H7 O4 COc1cc(ccc....
5 1XLR - VNL C8 H7 O4 COc1cc(ccc....
6 1G1B - PHB C7 H6 O3 c1cc(ccc1C....
7 1G81 - PHB C7 H6 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PHB; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PHB 1 1
2 AC6 0.592593 0.764706
3 DBE 0.555556 0.833333
4 MBO 0.482759 0.611111
5 ANN 0.451613 0.789474
6 HGB 0.451613 0.619048
7 HC4 0.441176 0.941176
8 BEZ 0.428571 0.625
9 HQE 0.409091 0.8125
10 4HP 0.40625 0.842105
11 34D 0.4 0.842105
12 EN1 0.4 0.761905
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TT8; Ligand: PHB; Similar sites found with APoc: 402
This union binding pocket(no: 1) in the query (biounit: 1tt8.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3NV3 GAL NAG MAN None
2 5NFB 8VT None
3 5F6U 5VK None
4 5H9P TD2 None
5 4WVW SLT None
6 3WUC GLC GAL None
7 1Y9Q MED None
8 3I8T LBT None
9 1UYY BGC BGC None
10 3IWD M2T None
11 4OCT AKG None
12 4NPL AKG None
13 4MNS 2AX None
14 1Y7P RIP None
15 1SBR VIB None
16 2Z6C FMN None
17 1U0A BGC BGC BGC BGC None
18 5FPX GLY SER SER HIS HIS HIS HIS HIS None
19 5ODY 9SK None
20 5NIU 8YZ None
21 3EM0 CHD None
22 3MTX PGT None
23 2V0U FMN None
24 5CLO NS8 None
25 4R38 RBF None
26 5DJT FMN None
27 6BSX E7S None
28 4WXJ GLU None
29 5N2D 8J8 None
30 5OQW A4E None
31 2BS5 BGC GAL FUC None
32 5IGL BMF None
33 1Y2F WAI None
34 5N2F 8HW None
35 5DKK FMN None
36 1ZEI CRS None
37 5FU3 BGC BGC BGC None
38 1RM8 BAT None
39 5EJL C2E 0.806452
40 6GW4 CHO 1.21951
41 3KB6 LAC 1.21951
42 5YBL AKG 1.21951
43 5TBM 79A 1.73913
44 6D61 4AA 1.82927
45 6GR0 F8W 1.82927
46 5I0U DCY 1.82927
47 1I7M CG 1.82927
48 5MBC FMN 1.82927
49 2OBD 2OB 1.82927
50 5FLJ QUE 1.82927
51 5I8T LAC 1.82927
52 4IMO PWZ 1.82927
53 1SU2 ATP 1.88679
54 4JH6 FCN 2.17391
55 5DG2 GAL GLC 2.22222
56 1A78 TDG 2.23881
57 3WG3 A2G GAL NAG FUC 2.43902
58 1I82 BGC BGC 2.43902
59 3BRE C2E 2.43902
60 4U0W 16G 2.43902
61 1I7E IBS 2.43902
62 1W55 C 2.43902
63 6MPT C30 2.43902
64 3QH2 3NM 2.43902
65 4D1J DGJ 2.43902
66 2Y2B AH0 2.43902
67 2GCG DGY 2.43902
68 3TAY MN0 2.45399
69 4IEN GDP 2.45399
70 3M3E GAL A2G NPO 2.48447
71 1WW5 SGA BGC 2.5
72 2D6M LBT 2.51572
73 2ZHL NAG GAL GAL NAG 2.7027
74 1WKL ATP 2.91971
75 1IS3 LAT 2.96296
76 4MOB ADP 3.04878
77 3KN5 ANP 3.04878
78 5DEY 59T 3.04878
79 4ZXA H8N 3.04878
80 2ET1 GLV 3.04878
81 1QY1 PRZ 3.04878
82 5VAD PRO 3.04878
83 1H8S AIC 3.04878
84 3JQA DX4 3.04878
85 4HIA FMN 3.04878
86 5DYO FLU 3.04878
87 5CX6 CDP 3.04878
88 2XCG XCG 3.04878
89 2R0H CTO 3.04878
90 2YMZ LAT 3.07692
91 4RYV ZEA 3.22581
92 2XEM SSV 3.33333
93 4OIT MAN 3.53982
94 2GTF P1R 3.65854
95 4G7A AZM 3.65854
96 1J3R 6PG 3.65854
97 4XMF HSM 3.65854
98 1HXD BTN 3.65854
99 2GC0 PAN 3.65854
100 2RDE C2E 3.65854
101 5JSP DQY 3.65854
102 4RD0 GDP 3.65854
103 3AJH BL3 3.65854
104 5NC1 NAG 3.65854
105 3OQJ 3CX 3.65854
106 3KYG 5GP 5GP 3.65854
107 2VWT PYR 3.65854
108 3HQP OXL 3.65854
109 2WMC MGP 3.65854
110 2WSA MYA 3.65854
111 2WSA 646 3.65854
112 2VDF OCT 3.65854
113 6FE1 V14 3.65854
114 3BP1 GUN 3.65854
115 2QS8 MET 3.65854
116 5Z54 0HZ 3.65854
117 6GIN IR2 3.65854
118 3IWJ NAD 3.65854
119 3GZ8 APR 3.7037
120 1GQG DCD 3.71429
121 2P7Q GG6 3.7594
122 4WUJ FMN 4.08163
123 5TZO 7V7 4.26829
124 6EWZ APC 4.26829
125 3SCH TB6 4.26829
126 4COQ SAN 4.26829
127 3ACL 3F1 4.26829
128 3KVY URA 4.26829
129 5DBX ANP 4.26829
130 4OE4 NAD 4.26829
131 4ARE FLC 4.26829
132 5LUN OGA 4.26829
133 2Z3U CRR 4.26829
134 4IGQ THR M3L GLN 4.26829
135 3PQB VGP 4.26829
136 4BG4 ADP 4.26829
137 6HKE MLT 4.26829
138 1Y42 TYR 4.26829
139 1SDW IYT 4.26829
140 3RF4 FUN 4.31034
141 6GNO XDI 4.44444
142 1W6P NDG GAL 4.47761
143 1W6M GAL 4.47761
144 1W6O LAT 4.47761
145 5HA0 LTD 4.48718
146 5FUI APY 4.54545
147 5TPV TYD 4.57516
148 1ULE GLA GAL NAG 4.66667
149 6E1Q CFA 4.87805
150 4XCB AKG 4.87805
151 3KYF 5GP 5GP 4.87805
152 1U6R ADP 4.87805
153 2W5P CL8 4.87805
154 5INJ 6C7 4.87805
155 5IQT AKG 4.87805
156 4HN1 TYD 4.87805
157 2WKQ FMN 4.87805
158 1TE2 PGA 4.87805
159 3A16 PXO 4.87805
160 5O3Q CMP 5
161 5NLD LBT 5.03597
162 1C1L GAL BGC 5.10949
163 2BYC FMN 5.10949
164 1OGX EQU 5.34351
165 5OCG 9R5 5.4878
166 3CF6 SP1 5.4878
167 6GVZ CHO 5.4878
168 6FA4 D1W 5.4878
169 6FOF LAT 5.4878
170 3DZ6 PUT 5.4878
171 6E08 NAP 5.4878
172 5Z5I XYP 5.4878
173 1USF NAP 5.4878
174 1NYW DAU 5.4878
175 1C5C TK4 5.4878
176 5UC4 83S 5.4878
177 6G47 SIA 5.4878
178 3MF2 AMP 5.4878
179 5H2U 1N1 5.4878
180 3QP8 HL0 5.4878
181 2BMB PMM 5.4878
182 3GC8 B45 5.4878
183 4IFP MAL 5.4878
184 3QP6 HL6 5.4878
185 1C1X HFA 5.4878
186 3VV1 GAL FUC 5.625
187 1QKQ MAN 5.6338
188 3E85 BSU 5.6962
189 5UMY TNN 5.71429
190 3ZW2 NAG GAL FUC 5.74713
191 4Y24 TD2 5.84416
192 2CM4 RCL 6
193 2PR5 FMN 6.06061
194 3WV6 GAL BGC 6.09756
195 3WV6 GAL GLC 6.09756
196 1NSA BEN 6.09756
197 1OFL NGK GCD 6.09756
198 2ICK DMA 6.09756
199 5HZX 2GE 6.09756
200 2X77 GDP 6.09756
201 4FFG 0U8 6.09756
202 4URS C2E 6.09756
203 5FAG PPI 6.09756
204 4MZU TYD 6.09756
205 4X7Q 3YR 6.09756
206 3DUV KDO 6.09756
207 4QM9 CYS 6.09756
208 2C49 ADN 6.09756
209 5SVV FMN 6.56934
210 5TFZ 7BC 6.66667
211 5H9Q TD2 6.70732
212 5KJW 53C 6.70732
213 2HZQ STR 6.70732
214 4RF7 ARG 6.70732
215 5OM2 DXT 6.70732
216 4NFN 2KC 6.70732
217 4OJ8 AKG 6.70732
218 4M1U A2G MBG 6.70732
219 2WQN ADP 6.70732
220 1VRP ADP 6.70732
221 3PFG TLO 6.70732
222 3PFG SAM 6.70732
223 1GZW GAL BGC 6.71642
224 3OYW TDG 6.71642
225 2E27 AB0 6.72269
226 4EES FMN 6.95652
227 5U98 1KX 7.07071
228 5NCF 8T5 7.07965
229 5FQK 6NT 7.31707
230 1GPM AMP 7.31707
231 3GL0 HXX 7.31707
232 4IAW LIZ 7.31707
233 5H9Y BGC BGC BGC BGC BGC 7.31707
234 5CJF 520 7.31707
235 4LOC OXM 7.31707
236 4YVN EBS 7.31707
237 5O9W AKG 7.31707
238 3NKS ACJ 7.31707
239 1XF1 CIT 7.31707
240 6CC0 EWM 7.31707
241 4USF 6UI 7.31707
242 5EW9 5VC 7.31707
243 1N07 ADP 7.36196
244 1SLT NDG GAL 7.46269
245 6CED EYA 7.47664
246 1YFS ALA 7.52688
247 3QRC SCR 7.64331
248 1DZK PRZ 7.64331
249 5HWV MBN 7.69231
250 2ZQO NGA 7.69231
251 5EZU MYR 7.86517
252 3CTR MGP 7.92079
253 2VL1 GLY GLY 7.92683
254 4RDL FUC GAL NDG FUC 7.92683
255 3FW3 ETS 7.92683
256 1GPJ CIT 7.92683
257 3FW3 GLC 7.92683
258 4NV7 COA 7.92683
259 5AE2 FYC 7.92683
260 5AE2 FAD 7.92683
261 6HL8 GUA 7.92683
262 1EX7 5GP 7.92683
263 5FXD H7Y 7.92683
264 4GCZ FMN 7.92683
265 2AG4 LP3 7.92683
266 2AG4 OLA 7.92683
267 3QXV MTX 7.93651
268 6GG9 FMN 8.02469
269 3KFF ZBT 8.02469
270 3KFF XBT 8.02469
271 3WUD GLC GAL 8.08823
272 2AZ5 307 8.10811
273 5JAX 6J7 8.14815
274 5AIP 4HP 8.21918
275 3ZXE PGZ 8.27068
276 5J75 6GQ 8.33333
277 5GLT BGC GAL NAG GAL 8.53659
278 4DDY DN6 8.53659
279 1C9K 5GP 8.53659
280 5FYR INS 8.53659
281 3P7N FMN 8.53659
282 5AB1 BCD TA5 HP6 MAN 8.53659
283 5MRH Q9Z 8.53659
284 3H0L ADP 8.53659
285 4WOE ADP 8.53659
286 1ZM1 BGC BGC BGC 8.53659
287 3FW9 SLX 8.53659
288 5OMY 9YE 8.53659
289 5LHT TIH 8.53659
290 1KGI T4A 8.66142
291 3LF0 ATP 8.77193
292 2QX0 PH2 8.80503
293 4XO8 KGM 8.86076
294 1GUI BGC BGC BGC BGC BGC BGC 9.03226
295 3RGA LSB 9.14634
296 1ZZ7 S0H 9.14634
297 6F6D AKG 9.14634
298 2XN5 FUN 9.14634
299 2RJH DCS 9.14634
300 1ELI PYC 9.14634
301 6DZN AE3 9.14634
302 1LSH PLD 9.14634
303 4GYI ADP 9.14634
304 5BJZ MAL 9.14634
305 2XMY CDK 9.14634
306 4FGC PQ0 9.14634
307 2QL9 CIT 9.27835
308 2Z77 HE7 9.35252
309 3SAO DBH 9.375
310 1DMY AZM 9.7561
311 3JU6 ANP 9.7561
312 4Z3E GAL NGA GLA BGC GAL 9.7561
313 2IUW AKG 9.7561
314 2VGD XYP XYP 9.7561
315 2OVW CBI 9.7561
316 5XIO HFG 9.7561
317 2WEI VGG 9.7561
318 5W1E PHB 9.7561
319 3G5K BB2 9.7561
320 1Q79 3AT 9.7561
321 5NBW 8SK 9.7561
322 2IVD ACJ 10.3659
323 4NAO AKG 10.3659
324 5TUF TDC 10.3659
325 5B19 TLA 10.3659
326 3ZGJ RMN 10.3659
327 3VSV XYS 10.3659
328 5LY1 PPI 10.3659
329 2AGC DAO 10.4938
330 3CM2 X23 10.7692
331 3OCP CMP 10.7914
332 6A63 LAT 10.8696
333 2J5B TYE 10.9756
334 1RYD GLC 10.9756
335 2J3M PRI 10.9756
336 1I7A PHE 11.7117
337 3SHR CMP 12.1951
338 2IU8 PLM 12.1951
339 2YKL NLD 12.1951
340 2PNC CLU 12.1951
341 4L9I 8PR 12.1951
342 1Q11 TYE 12.3656
343 1F9V ADP 12.3919
344 2PKA BEN 12.5
345 4RT1 C2E 12.5
346 3NZ1 3NY 12.8049
347 4X5S AZM 12.8049
348 1DZT TPE 12.8049
349 5TV6 PML 12.8049
350 2QPU QPU 12.8049
351 6FXR AKG 12.8049
352 2VQ5 HBA 12.8049
353 1TKU 5RP 12.8049
354 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 12.8049
355 3KO0 TFP 12.8713
356 1BHX ASP PHE GLU GLU ILE 12.9252
357 3G08 FEE 13.1313
358 2Z5Y HRM 13.4146
359 1OFZ FUC 13.4146
360 2H8H H8H 13.4146
361 4YSW URC 13.4146
362 1G27 BB1 13.4146
363 1W8S FBP 13.4146
364 2B99 RDL 13.4615
365 5KEW 6SB 13.8298
366 4ZSI 4R1 14.0244
367 2ZX2 RAM 14.0244
368 4ZSI GLP 14.0244
369 5WL1 D3D 14.0244
370 1F5F DHT 14.0244
371 5WL1 CUY 14.0244
372 4YGF AZM 14.0244
373 1RV1 IMZ 14.1176
374 3CBC DBS 14.1414
375 4K55 H6P 14.5161
376 4GN8 ASO 14.6341
377 2XG5 EC2 14.6341
378 2XG5 EC5 14.6341
379 5L2R MLA 14.6341
380 4ZU4 4TG 14.8649
381 1WD4 AHR 15.2439
382 1ZNY GDP 15.2439
383 5VNF VAL THR SER VAL VAL 15.2866
384 2Z6D FMN 15.3846
385 2CJU PHX 15.7025
386 1GT4 UNA 15.7233
387 5Y4R C2E 15.8537
388 5XLY C2E 15.8537
389 5YJS SAL 15.8537
390 4H2X G5A 16.5049
391 4YLZ LAT NAG GAL 16.9935
392 4CJN QNZ 18.2927
393 5T7I LAT NAG GAL 20
394 4QAC KK3 20.122
395 1N5S ADL 20.5357
396 5N0L ILE 22.6415
397 1GU3 BGC BGC BGC BGC BGC 22.8188
398 4YJK URA 23.7805
399 3KCC CMP 25
400 4ZTD ALA GLY ALA GLY ALA 25.6098
401 2JIG PD2 26.2195
402 5DJU FMN 40.9836
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