-->
Receptor
PDB id Resolution Class Description Source Keywords
3ZQE 2.19 Å NON-ENZYME: OTHER PRGI-SIPD FROM SALMONELLA TYPHIMURIUM IN COMPLEX WITH DEOXYC SALMONELLA ENTERICA SUBSP. ENTERICA SE TYPHIMURIUM CELL INVASION CELL INVASION COMPLEX TYPE III SECRETION T3COMPLEX HOST PATHOGEN INTERACTION BACTERIAL PATHOGENESISSALT
Ref.: CRYSTAL STRUCTURE OF PRGI-SIPD: INSIGHT INTO A SECR COMPETENT STATE OF THE TYPE THREE SECRETION SYSTEM TIP AND ITS INTERACTION WITH HOST LIGANDS PLOS PATHOG. V. 7 02163 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DXC B:1079;
Valid;
none;
Kd = 59 uM
392.572 C24 H40 O4 C[C@H...
GOL A:1337;
A:1338;
Invalid;
Invalid;
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
3ZQE 2.19 Å NON-ENZYME: OTHER PRGI-SIPD FROM SALMONELLA TYPHIMURIUM IN COMPLEX WITH DEOXYC SALMONELLA ENTERICA SUBSP. ENTERICA SE TYPHIMURIUM CELL INVASION CELL INVASION COMPLEX TYPE III SECRETION T3COMPLEX HOST PATHOGEN INTERACTION BACTERIAL PATHOGENESISSALT
Ref.: CRYSTAL STRUCTURE OF PRGI-SIPD: INSIGHT INTO A SECR COMPETENT STATE OF THE TYPE THREE SECRETION SYSTEM TIP AND ITS INTERACTION WITH HOST LIGANDS PLOS PATHOG. V. 7 02163 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3ZQE Kd = 59 uM DXC C24 H40 O4 C[C@H](CCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3O02 - JN3 C24 H40 O4 C[C@H](CCC....
2 3O01 - DXC C24 H40 O4 C[C@H](CCC....
3 3ZQE Kd = 59 uM DXC C24 H40 O4 C[C@H](CCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3O02 - JN3 C24 H40 O4 C[C@H](CCC....
2 3O01 - DXC C24 H40 O4 C[C@H](CCC....
3 3ZQE Kd = 59 uM DXC C24 H40 O4 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DXC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 DXC 1 1
2 4OA 0.619048 0.972222
3 CHD 0.609195 1
4 GCH 0.485149 0.714286
5 JN3 0.478261 1
6 82R 0.425743 0.767442
7 LOA 0.424242 0.868421
8 LHP 0.415842 0.846154
9 3KL 0.408163 0.891892
10 AOM 0.404762 0.857143
11 AON 0.404762 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZQE; Ligand: DXC; Similar sites found with APoc: 330
This union binding pocket(no: 1) in the query (biounit: 3zqe.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 3UUA 0CZ None
3 4IBF 1D5 None
4 4MG7 27H None
5 2QZO KN1 None
6 4RR7 A3S None
7 4MGA 27L None
8 5MT9 SRO None
9 2QE4 JJ3 None
10 4P3H 25G None
11 1ZEI CRS None
12 4MGD 27N None
13 4MGB XDH None
14 4TUZ 36J None
15 1FKB RAP None
16 5AAV GW5 None
17 4WG0 CHD None
18 3UUD EST None
19 3WQM B29 0.664452
20 4OAR 2S0 0.775194
21 1PZL MYR 0.843882
22 3FS1 MYR 0.869565
23 2BHW LUX 1.2931
24 5U5G 7VD 1.35593
25 5GUE GGS 1.63934
26 2BIF BOG 1.63934
27 3RGA ILD 1.76678
28 5G5W R8C 1.78571
29 1NHZ 486 1.78571
30 3JZB 4HY 1.87266
31 4LSJ LSJ 1.93798
32 1M2Z DEX 1.94553
33 5X3R 7Y3 1.95122
34 4P6X HCY 1.96078
35 3BQD DAY 1.96078
36 3E7O 35F 1.96721
37 4V24 GYR 1.96721
38 2WPW ACO 1.96721
39 3SHZ 5CO 1.96721
40 4O4K 2PK 1.96721
41 2WPX ACO 1.96721
42 4QOM PYG 1.96721
43 3A51 VDY 1.96721
44 4P6W MOF 1.98413
45 6CB2 OLC 2.04778
46 4POJ 2VP 2.1645
47 4M8E 29V 2.1645
48 3EWK FAD 2.20264
49 5UC9 MYR 2.21239
50 3P9T TCL 2.28311
51 6BMS PLM 2.29508
52 4FHD EEM 2.29508
53 4FHD 0TT 2.29508
54 2VK4 TPP 2.29508
55 5X8I SQZ 2.29508
56 3FWN 6PG 2.29508
57 4I6G FAD 2.29508
58 4PFC 2QX 2.29508
59 4XDA ADP 2.29508
60 3ZRR PXG 2.29508
61 5LGA 6VH 2.33333
62 1XRO LEU 2.38908
63 4E2J MOF 2.4
64 3GN8 DEX 2.40964
65 5UFS 1TA 2.41935
66 1JR8 FAD 2.5641
67 3OKI OKI 2.57511
68 4O4Z N2O 2.5974
69 5ICK FEZ 2.62009
70 3RUU 37G 2.62009
71 4NE2 SH2 2.62295
72 4KWD JF2 2.62295
73 5A8E XTK 2.62295
74 5N5U AMP 2.62295
75 4AQL TXC 2.62295
76 5N5U 7N8 2.62295
77 2HOX P1T 2.62295
78 5KOR GDP 2.62295
79 3KMR EQN 2.63158
80 6A5Y 9CR 2.63158
81 3KMZ EQO 2.63158
82 4OIV XX9 2.65487
83 5UC1 486 2.7027
84 5N7O 69Y 2.71493
85 1YOK P6L 2.73438
86 3ET3 ET1 2.73973
87 1YUC EPH 2.7451
88 5F5N 5VD 2.76817
89 2HFP NSI 2.83688
90 5UNJ RJW 2.85714
91 1ZDU P3A 2.85714
92 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 2.85714
93 5TWO 7MV 2.94118
94 1FM9 9CR 2.94118
95 1FM9 570 2.94118
96 3EWC MCF 2.95082
97 3D9F FAD 2.95082
98 5K7K 6RJ 2.95082
99 2C0U FAD NBT 2.95082
100 3MKH FAD 2.95082
101 3D9F N6C 2.95082
102 3G9E RO7 2.95203
103 5UWA 8ND 2.95567
104 1DKF BMS 2.97872
105 4RW3 TDA 2.98013
106 4RW3 PLM 2.98013
107 2F5T MAL 3.00429
108 5N69 2OW 3.01508
109 4POW OP1 3.01887
110 2OZ5 7XY 3.04054
111 1SR7 MOF 3.0888
112 5V13 JH3 3.125
113 2CNT COA 3.125
114 4RPO T6C 3.13901
115 3G08 FEE 3.15789
116 4QJR PIZ 3.26531
117 5XWV 8H6 3.27869
118 4N6H EJ4 3.27869
119 3HKW IX6 3.27869
120 1EYN 2AN 3.27869
121 1V8B NAD 3.27869
122 3G4G D71 3.27869
123 3G58 988 3.27869
124 4PXQ UAP SGN IDS SGN IDS SGN 3.27869
125 5ZKC 3C0 3.27869
126 5U97 PIT 3.27869
127 4LZJ 22H 3.30033
128 1ZDT PEF 3.3195
129 1YP0 PEF 3.34728
130 3D78 NBB 3.36134
131 2O4J VD4 3.42466
132 1XZ3 ICF 3.44828
133 6AYH C3G 3.48259
134 1N46 PFA 3.48837
135 3KPX CZH 3.53535
136 6CAY ERG 3.5503
137 2Q1H AS4 3.6
138 5L7G 6QE 3.60656
139 2XFH CL6 3.60656
140 2J07 FAD 3.60656
141 2J07 HDF 3.60656
142 2RH1 CLR 3.60656
143 4NZN ANP 3.60656
144 4NZN 2OU 3.60656
145 3OND ADN 3.60656
146 3OND NAD 3.60656
147 4MRP GSH 3.60656
148 5MWY YNU 3.60656
149 1FCH TYR GLN SER LYS LEU 3.60656
150 6ADI 9UO 3.60656
151 4E70 N7I 3.60656
152 3H78 BE2 3.60656
153 1P6D 3PC 3.67347
154 1VD3 U2P 3.68664
155 2E2R 2OH 3.68852
156 3VRV YSD 3.69004
157 5XPL 8C9 3.69004
158 1NYT NAP 3.69004
159 1Y7I SAL 3.73134
160 4YC9 4C1 3.80435
161 6CBO DOW 3.93443
162 2EV9 NAP 3.93443
163 2EV9 SKM 3.93443
164 4QHP 32Q 3.93443
165 3R1V AZB 3.93701
166 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 3.97112
167 3RY9 1CA 4
168 1S8G DAO 4.13223
169 3ROE THM 4.15094
170 1FP6 ADP 4.15225
171 3OLL EST 4.16667
172 1UCD URA 4.21053
173 5WX3 COA 4.2623
174 4ARE FLC 4.2623
175 3ANP DCC 4.41176
176 3V49 PK0 4.51128
177 5NM7 GLY 4.51128
178 2PRG BRL 4.54545
179 1T0S BML 4.59016
180 6AM8 TRP 4.59016
181 4NKW PLO 4.59016
182 5HWO HMG 4.59016
183 5MBC FMN 4.59016
184 1QV1 CZH 4.61538
185 3KP6 SAL 4.63576
186 1JAY F42 4.71698
187 2BJ4 OHT 4.7619
188 1K7L 544 4.86111
189 3RMK BML 4.91803
190 3BIY 01K 4.91803
191 1U08 PLP 4.91803
192 2GJ3 FAD 5
193 3WYJ H78 5.13834
194 3LEO GSH 5.16129
195 5A4W QCT 5.18868
196 2UXI G50 5.2381
197 2P54 735 5.24345
198 4M4Q 21A 5.2459
199 1V97 FAD 5.2459
200 2ZXG S23 5.2459
201 3GWN FAD 5.26316
202 3P0K FAD 5.26316
203 2R40 20E 5.26316
204 4XB4 45D 5.26316
205 2R40 EPH 5.26316
206 6HOY TSN 5.29801
207 5X13 HC4 5.31915
208 3O9L LPN 5.42169
209 6G5J EM8 5.45455
210 5UC4 83S 5.45455
211 1TMX HGX 5.46075
212 4B1V LAB 5.57377
213 4H03 LAR 5.57377
214 6CR2 LFV 5.57377
215 5Y24 GLY MET PRO ARG GLY ALA 5.57377
216 4LH7 NMN 5.57377
217 4K2G 1OQ 5.57377
218 1QNF FAD 5.57377
219 1X0P FAD 5.59441
220 1M3U KPL 5.68182
221 2IZ1 RES 5.90164
222 5LX9 OLB 5.90164
223 5LKT BCO 5.90164
224 3H2B SAH 5.91133
225 5FM0 WAQ 6.15385
226 6A0S NDP 6.22951
227 4JZX 476 6.22951
228 4JZB P2H 6.22951
229 4UOX PLP 6.22951
230 2OCI TYC 6.29921
231 1HG4 LPP 6.45161
232 3ETG GWD 6.55738
233 4UDB CV7 6.61765
234 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.80272
235 4ZAH T5K 6.81818
236 6FS8 E4Z 6.82927
237 5GQF GAL NAG 6.88525
238 3BJC WAN 6.88525
239 3X01 AMP 6.88525
240 5WQC 7MA 6.88525
241 5HCV 60R 7.00389
242 2A3I C0R 7.11462
243 3FAL REA 7.14286
244 4R38 RBF 7.14286
245 4CDN FAD 7.21311
246 1NU4 MLA 7.2165
247 5MG2 7M8 7.29927
248 5OWC AYZ 7.37705
249 3SJH LAR 7.40741
250 3KFC 61X 7.50988
251 1XPK HMG 7.54098
252 3RDE OYP 7.54098
253 3WCA FPS 7.54098
254 1XPM CAA 7.54098
255 1XPK CAA 7.54098
256 3V78 ET 7.69231
257 1CM0 COA 7.7381
258 4H07 IPH 7.79221
259 3W5N RAM 7.86885
260 1ZPD CIT 7.86885
261 3NJ4 NAD 7.86885
262 1EE0 CAA 7.86885
263 1TW4 CHD 8
264 5C1M 4VO 8
265 6ESN BWE 8.2397
266 1S3G AP5 8.29493
267 5ZBL AMP 8.37438
268 4IAE 1DX 8.46561
269 2W90 6PG 8.52459
270 3KYQ DPV 8.54271
271 2B7D C1B 8.55263
272 5D9J 0N8 8.55615
273 5NTW 98N 8.56031
274 4DM8 REA 8.61423
275 1MID LAP 8.79121
276 6AYI C3G 9.04523
277 2PR5 FMN 9.09091
278 3HRD FAD 9.12162
279 2I0G I0G 9.33852
280 3GWL FAD 9.43396
281 4EI7 GDP 9.5082
282 5IXK 6EW 9.64912
283 2XCM ADP 9.78261
284 1XVB BHL 9.83607
285 2X4T ASN LEU VAL PRW MET VAL ALA THR VAL 10
286 3MBG FAD 10.0719
287 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 10.2041
288 1N4H REA 10.4247
289 1N1G BCP 10.4918
290 5NI5 8YB 11.1111
291 2FYU FDN 11.2903
292 2ZCQ B65 11.6041
293 2ZPA ACO 11.8033
294 3RET SAL 11.8812
295 3RET PYR 11.8812
296 5WKC AUJ 12.1311
297 2Y69 CHD 12.1622
298 5U98 1KX 12.2744
299 3SCM LGN 12.5604
300 1N6B DMZ 12.7869
301 4X8D 3GC 13.1148
302 2AMV BIN 13.4426
303 4DXJ 0M9 13.7705
304 1YC4 43P 14.0152
305 1JGS SAL 14.4928
306 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 14.539
307 6HH6 A3R 14.7541
308 2YI0 YI0 15.7205
309 1ZGA HMK 16.8067
310 2ZJ1 NAD 17.0492
311 2ZJ1 ARJ 17.0492
312 3RS8 APR 17.7049
313 3IIS PID 17.8808
314 5ZCO TGL 18.3486
315 5Z84 CHD 18.3486
316 5Z84 TGL 18.3486
317 2DYS TGL 18.3486
318 5Z84 PGV 18.3486
319 2DYS PGV 18.3486
320 2DYR PGV 18.3486
321 5ZCO PGV 18.3486
322 5ZCO CHD 18.3486
323 5W97 CHD 18.3486
324 2DYR TGL 18.3486
325 3CXH SMA 20.5607
326 1EZV SMA 20.5607
327 3TGE TGE 20.9836
328 1RDT 570 21.7391
329 5G57 6M5 22.623
330 1Z3C SA8 25.5034
APoc FAQ
Feedback