Receptor
PDB id Resolution Class Description Source Keywords
3OCZ 1.35 Å EC: 3.1.3.2 STRUCTURE OF RECOMBINANT HAEMOPHILUS INFLUENZAE E(P4) ACID P COMPLEXED WITH THE INHIBITOR ADENOSINE 5-O-THIOMONOPHOSPHAT HAEMOPHILUS INFLUENZAE HYDROLASE OUTER MEMBRANE HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: STRUCTURAL BASIS OF THE INHIBITION OF CLASS C ACID PHOSPHATASES BY ADENOSINE 5'-PHOSPHOROTHIOATE. FEBS J. V. 278 4374 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:263;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
SRA A:264;
Valid;
none;
Ki = 0.35 uM
363.287 C10 H14 N5 O6 P S c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OCZ 1.35 Å EC: 3.1.3.2 STRUCTURE OF RECOMBINANT HAEMOPHILUS INFLUENZAE E(P4) ACID P COMPLEXED WITH THE INHIBITOR ADENOSINE 5-O-THIOMONOPHOSPHAT HAEMOPHILUS INFLUENZAE HYDROLASE OUTER MEMBRANE HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: STRUCTURAL BASIS OF THE INHIBITION OF CLASS C ACID PHOSPHATASES BY ADENOSINE 5'-PHOSPHOROTHIOATE. FEBS J. V. 278 4374 2011
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3OCW - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
2 3OCV - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 3OCZ Ki = 0.35 uM SRA C10 H14 N5 O6 P S c1nc(c2c(n....
4 3SF0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
5 3OCX - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
6 3OCU - NMN C11 H16 N2 O8 P c1cc(c[n+]....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3OCW - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
2 3OCV - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 3OCZ Ki = 0.35 uM SRA C10 H14 N5 O6 P S c1nc(c2c(n....
4 3SF0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
5 3OCX - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
6 3OCU - NMN C11 H16 N2 O8 P c1cc(c[n+]....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3OCW - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
2 3OCV - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 3OCZ Ki = 0.35 uM SRA C10 H14 N5 O6 P S c1nc(c2c(n....
4 3SF0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
5 3OCX - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
6 3OCU - NMN C11 H16 N2 O8 P c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SRA; Similar ligands found: 372
No: Ligand ECFP6 Tc MDL keys Tc
1 SRA 1 1
2 A 0.80303 0.944444
3 AMP 0.80303 0.944444
4 A2D 0.768116 0.893333
5 ABM 0.768116 0.893333
6 45A 0.768116 0.893333
7 AGS 0.756757 0.972973
8 SAP 0.756757 0.972973
9 AP2 0.746479 0.883117
10 BA3 0.746479 0.893333
11 A12 0.746479 0.883117
12 ADP 0.736111 0.918919
13 B4P 0.736111 0.893333
14 AP5 0.736111 0.893333
15 AN2 0.726027 0.906667
16 AT4 0.726027 0.959459
17 M33 0.716216 0.881579
18 ADX 0.716216 0.875
19 AU1 0.716216 0.894737
20 CA0 0.716216 0.87013
21 HEJ 0.706667 0.918919
22 KG4 0.706667 0.87013
23 50T 0.706667 0.906667
24 ATP 0.706667 0.918919
25 ACP 0.706667 0.894737
26 ADP MG 0.702703 0.891892
27 5FA 0.697368 0.918919
28 AQP 0.697368 0.918919
29 PRX 0.697368 0.87013
30 APC 0.697368 0.883117
31 AR6 0.697368 0.893333
32 APR 0.697368 0.893333
33 AD9 0.688312 0.894737
34 ADV 0.688312 0.858974
35 RBY 0.688312 0.858974
36 HQG 0.679012 0.906667
37 LMS 0.676056 0.851852
38 XYA 0.671875 0.797297
39 ADN 0.671875 0.797297
40 RAB 0.671875 0.797297
41 TAT 0.670886 0.959459
42 ACQ 0.670886 0.894737
43 T99 0.670886 0.959459
44 ANP 0.670886 0.894737
45 ADP PO3 0.666667 0.891892
46 APC MG 0.666667 0.868421
47 ATP MG 0.666667 0.891892
48 8LE 0.6625 0.848101
49 5AL 0.6625 0.881579
50 SON 0.657895 0.883117
51 AOC 0.657534 0.8
52 ATF 0.654321 0.883117
53 5N5 0.651515 0.773333
54 A22 0.650602 0.906667
55 GAP 0.65 0.846154
56 6YZ 0.646341 0.894737
57 SRP 0.646341 0.858974
58 8LH 0.646341 0.858974
59 25A 0.642857 0.918919
60 A4D 0.641791 0.797297
61 5CD 0.641791 0.783784
62 OAD 0.639535 0.87013
63 9X8 0.639535 0.921053
64 ADQ 0.635294 0.87013
65 ADP ALF 0.634146 0.825
66 ALF ADP 0.634146 0.825
67 MAP 0.630952 0.871795
68 8LQ 0.630952 0.858974
69 DTA 0.628571 0.813333
70 00A 0.627907 0.8375
71 ADP VO4 0.626506 0.881579
72 VO4 ADP 0.626506 0.881579
73 OZV 0.623529 0.893333
74 8QN 0.623529 0.881579
75 OOB 0.623529 0.881579
76 9ZA 0.623529 0.860759
77 5SV 0.623529 0.82716
78 9ZD 0.623529 0.860759
79 5AS 0.623377 0.802326
80 4AD 0.616279 0.848101
81 AMO 0.616279 0.858974
82 A1R 0.616279 0.8375
83 PAJ 0.616279 0.817073
84 A3R 0.616279 0.8375
85 EP4 0.614286 0.734177
86 DAL AMP 0.611765 0.857143
87 AHX 0.609195 0.82716
88 DLL 0.609195 0.881579
89 NB8 0.606742 0.82716
90 BIS 0.606742 0.860759
91 M2T 0.605634 0.7375
92 3DH 0.60274 0.776316
93 3UK 0.602273 0.87013
94 ADP BMA 0.602273 0.846154
95 25L 0.6 0.906667
96 H1Q 0.6 0.88
97 G5A 0.597561 0.802326
98 MTA 0.597222 0.776316
99 LAD 0.595506 0.817073
100 WAQ 0.595506 0.8375
101 B5V 0.595506 0.858974
102 A A 0.595506 0.918919
103 PR8 0.595506 0.807229
104 A3P 0.589744 0.917808
105 1ZZ 0.588889 0.797619
106 3OD 0.588889 0.87013
107 TXA 0.588889 0.858974
108 FYA 0.588889 0.881579
109 PTJ 0.588889 0.85
110 ME8 0.588889 0.819277
111 6RE 0.578947 0.740741
112 9SN 0.576087 0.82716
113 3AM 0.573333 0.90411
114 JB6 0.571429 0.909091
115 B5Y 0.569892 0.848101
116 ATP A 0.569892 0.88
117 YAP 0.569892 0.848101
118 B5M 0.569892 0.848101
119 FA5 0.569892 0.858974
120 ATP A A A 0.569892 0.88
121 A2P 0.56962 0.90411
122 7D5 0.567568 0.855263
123 ZAS 0.565789 0.746835
124 MYR AMP 0.565217 0.776471
125 J7C 0.564103 0.75
126 A3N 0.564103 0.74359
127 AS 0.564103 0.907895
128 XAH 0.56383 0.797619
129 4UU 0.5625 0.848101
130 AFH 0.5625 0.817073
131 A5A 0.55814 0.831325
132 4UV 0.557895 0.848101
133 TSB 0.556818 0.821429
134 G3A 0.552083 0.85
135 SSA 0.551724 0.802326
136 DSH 0.551282 0.728395
137 OMR 0.55 0.788235
138 MAO 0.55 0.741176
139 PAP 0.547619 0.905405
140 GA7 0.546392 0.858974
141 G5P 0.546392 0.85
142 VMS 0.545455 0.811765
143 54H 0.545455 0.811765
144 YLP 0.545455 0.77907
145 52H 0.545455 0.802326
146 UPA 0.544554 0.8375
147 YLB 0.544554 0.77907
148 5AD 0.544118 0.726027
149 AMP DBH 0.541667 0.846154
150 TYR AMP 0.541667 0.825
151 DQV 0.540816 0.881579
152 TAD 0.540816 0.8625
153 GTA 0.540816 0.819277
154 6V0 0.54 0.82716
155 2AM 0.539474 0.891892
156 8X1 0.539326 0.775281
157 5CA 0.539326 0.802326
158 53H 0.539326 0.802326
159 GJV 0.5375 0.731707
160 S4M 0.5375 0.670455
161 LAQ 0.535354 0.864198
162 7MD 0.530612 0.797619
163 AR6 AR6 0.530612 0.868421
164 ARG AMP 0.530612 0.788235
165 48N 0.53 0.82716
166 A5D 0.529412 0.813333
167 ATR 0.529412 0.891892
168 PPS 0.528736 0.875
169 LSS 0.527473 0.784091
170 DSZ 0.527473 0.802326
171 NSS 0.527473 0.802326
172 IMO 0.525 0.878378
173 NAI 0.524752 0.8375
174 NAX 0.524752 0.807229
175 UP5 0.524752 0.848101
176 TXD 0.524752 0.8375
177 4UW 0.524752 0.817073
178 NXX 0.524752 0.858974
179 DND 0.524752 0.858974
180 5X8 0.52381 0.766234
181 NVA LMS 0.521739 0.775281
182 9K8 0.521277 0.755556
183 8PZ 0.520833 0.802326
184 AHZ 0.52 0.819277
185 TXE 0.519608 0.8375
186 TYM 0.519608 0.858974
187 OVE 0.518987 0.932432
188 7D3 0.518519 0.833333
189 6MZ 0.518519 0.905405
190 A7D 0.518072 0.779221
191 2A5 0.517647 0.846154
192 V3L 0.517241 0.918919
193 LEU LMS 0.516129 0.775281
194 LPA AMP 0.514852 0.841463
195 AP0 0.514563 0.82716
196 YLC 0.514563 0.797619
197 4TC 0.514563 0.82716
198 ADJ 0.514286 0.788235
199 139 0.514286 0.807229
200 7D7 0.514286 0.723684
201 Y3J 0.513889 0.706667
202 A3G 0.5125 0.75641
203 MHZ 0.511905 0.681818
204 ITT 0.511905 0.866667
205 7D4 0.511905 0.833333
206 A2R 0.511111 0.906667
207 KAA 0.510638 0.775281
208 P5A 0.510638 0.766667
209 GSU 0.510638 0.802326
210 A4P 0.509615 0.781609
211 SFG 0.505882 0.730769
212 AF3 ADP 3PG 0.504854 0.795181
213 IOT 0.504762 0.790698
214 COD 0.5 0.772727
215 YSA 0.5 0.802326
216 7MC 0.5 0.77907
217 T5A 0.5 0.77907
218 YLA 0.5 0.77907
219 CNA 0.495327 0.858974
220 AYB 0.495327 0.770115
221 SA8 0.494253 0.690476
222 71V 0.493976 0.909091
223 F2R 0.490741 0.8
224 SAI 0.488636 0.716049
225 SAH 0.488636 0.746835
226 NAE 0.486726 0.848101
227 BTX 0.486239 0.843373
228 G A A A 0.486239 0.82716
229 NAD 0.486239 0.881579
230 8Q2 0.485714 0.775281
231 B1U 0.484848 0.758242
232 SMM 0.483516 0.689655
233 SAM 0.483146 0.694118
234 DZD 0.481818 0.817073
235 BT5 0.481818 0.833333
236 4YB 0.480392 0.784091
237 M24 0.477876 0.807229
238 EEM 0.477778 0.674419
239 AAT 0.477778 0.731707
240 80F 0.477477 0.821429
241 A3D 0.477477 0.87013
242 PGS 0.476744 0.884615
243 NEC 0.47561 0.705128
244 7C5 0.475248 0.775
245 U A 0.473214 0.860759
246 4TA 0.472727 0.767442
247 AMP NAD 0.472727 0.857143
248 A G 0.472727 0.8375
249 HFD 0.47191 0.871795
250 6C6 0.47191 0.858974
251 JSQ 0.47191 0.871795
252 KOY 0.471154 0.759494
253 A6D 0.46875 0.746988
254 PO4 PO4 A A A A PO4 0.46875 0.853333
255 NA7 0.46875 0.883117
256 A A A 0.46875 0.857143
257 U A G G 0.468468 0.8375
258 GEK 0.468085 0.719512
259 S7M 0.467391 0.694118
260 6IA 0.466667 0.817073
261 3AD 0.466667 0.783784
262 A3S 0.465116 0.766234
263 YLY 0.464912 0.770115
264 J4G 0.463918 0.871795
265 649 0.462264 0.766667
266 WSA 0.462264 0.811765
267 6AD 0.461538 0.886076
268 NAJ PZO 0.460177 0.804878
269 D5M 0.457831 0.855263
270 N5O 0.457831 0.721519
271 DA 0.457831 0.855263
272 NAQ 0.456897 0.82716
273 QQX 0.45679 0.88
274 2SA 0.456522 0.858974
275 AV2 0.456522 0.844156
276 LQJ 0.455446 0.868421
277 A3T 0.454545 0.776316
278 ZID 0.452991 0.87013
279 N0B 0.452991 0.77907
280 S8M 0.452632 0.7625
281 AAM 0.452381 0.944444
282 CC5 0.452055 0.794521
283 RP1 0.451219 0.918919
284 SP1 0.451219 0.918919
285 3AT 0.450549 0.893333
286 C2R 0.45 0.831169
287 AMZ 0.45 0.842105
288 0UM 0.447917 0.682353
289 N5A 0.447059 0.696203
290 NO7 0.446809 0.858974
291 101 0.445783 0.855263
292 EAD 0.445378 0.807229
293 SXZ 0.444444 0.694118
294 NAJ PYZ 0.444444 0.767442
295 62X 0.443299 0.651685
296 ARU 0.443299 0.795181
297 NDE 0.442623 0.883117
298 GGZ 0.442105 0.82716
299 AIR 0.441558 0.876712
300 A U 0.440367 0.825
301 NIA 0.439024 0.780488
302 K15 0.438776 0.666667
303 DAT 0.438202 0.833333
304 6K6 0.4375 0.905405
305 AVV 0.4375 0.82716
306 Z5A 0.436975 0.741573
307 V1N 0.436893 0.893333
308 6FA 0.436508 0.77907
309 FB0 0.435484 0.747253
310 7RA 0.435294 0.931507
311 DTP 0.434783 0.833333
312 QQY 0.433735 0.866667
313 ACK 0.433735 0.837838
314 P1H 0.430894 0.788235
315 EO7 0.430233 0.811765
316 SFD 0.429688 0.755319
317 FAS 0.429688 0.788235
318 FAD 0.429688 0.788235
319 3D1 0.428571 0.730769
320 N6P 0.428571 0.890411
321 3L1 0.428571 0.730769
322 FDA 0.428571 0.772727
323 TM1 0.425743 0.735632
324 KB1 0.425743 0.682353
325 2BA 0.425287 0.864865
326 CMP 0.425287 0.876712
327 ODP 0.424779 0.839506
328 NJP 0.424779 0.871795
329 NDC 0.424 0.82716
330 7RP 0.423529 0.902778
331 2FA 0.423077 0.769231
332 26A 0.423077 0.721519
333 2VA 0.422222 0.75641
334 0WD 0.421053 0.85
335 RMB 0.418605 0.849315
336 5F1 0.417722 0.692308
337 62F 0.416667 0.797619
338 OZP 0.416667 0.690476
339 APU 0.414414 0.848101
340 8BR 0.413793 0.883117
341 FAY 0.413534 0.797619
342 NVA 2AD 0.413043 0.719512
343 D3Y 0.412371 0.746835
344 RFL 0.410448 0.761364
345 SLU 0.410256 0.813953
346 A C A C 0.410256 0.804878
347 MTP 0.410256 0.734177
348 SO8 0.408602 0.746835
349 VRT 0.408602 0.728395
350 NDP 0.40708 0.85
351 NPW 0.40708 0.819277
352 ETB 0.40678 0.772727
353 DCA 0.40678 0.764045
354 FNK 0.406015 0.747253
355 3NZ 0.405941 0.740741
356 F0P 0.405405 0.690476
357 1DA 0.405063 0.797297
358 6MD 0.405063 0.763158
359 DDS 0.404255 0.807692
360 NZQ 0.403509 0.839506
361 TXP 0.403509 0.85
362 NOC 0.402597 0.72
363 P2P 0.402299 0.878378
364 ANZ 0.401869 0.780488
365 7DD 0.4 0.905405
366 0T1 0.4 0.764045
367 9BG 0.4 0.82716
368 128 0.4 0.719101
369 1RB 0.4 0.861111
370 103 0.4 0.815789
371 COA 0.4 0.784091
372 ERJ 0.4 0.76
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OCZ; Ligand: SRA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ocz.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3OCZ; Ligand: SRA; 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: 3ocz.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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