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 = 0.035 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 = 0.035 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 = 0.035 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 = 0.035 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 (2D)
Ligand no: 1; Ligand: SRA; Similar ligands found: 403
No: Ligand ECFP6 Tc MDL keys Tc
1 SRA 1 1
2 A 0.80303 0.944444
3 AMP 0.80303 0.944444
4 45A 0.768116 0.893333
5 A2D 0.768116 0.893333
6 ABM 0.768116 0.893333
7 AMP MG 0.764706 0.90411
8 AGS 0.756757 0.972973
9 AP2 0.746479 0.883117
10 BA3 0.746479 0.893333
11 A12 0.746479 0.883117
12 B4P 0.736111 0.893333
13 ADP 0.736111 0.918919
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 AU1 0.716216 0.894737
19 CA0 0.716216 0.87013
20 ADX 0.716216 0.875
21 KG4 0.706667 0.87013
22 ATP 0.706667 0.918919
23 HEJ 0.706667 0.918919
24 ACP 0.706667 0.894737
25 50T 0.706667 0.906667
26 ADP BEF 0.702703 0.891892
27 ADP MG 0.702703 0.891892
28 APC 0.697368 0.883117
29 5FA 0.697368 0.918919
30 AR6 0.697368 0.893333
31 PRX 0.697368 0.87013
32 AQP 0.697368 0.918919
33 APR 0.697368 0.893333
34 AD9 0.688312 0.894737
35 ADV 0.688312 0.858974
36 RBY 0.688312 0.858974
37 HQG 0.679012 0.906667
38 LMS 0.676056 0.851852
39 ADN 0.671875 0.797297
40 RAB 0.671875 0.797297
41 XYA 0.671875 0.797297
42 T99 0.670886 0.959459
43 TAT 0.670886 0.959459
44 ANP 0.670886 0.894737
45 ACQ 0.670886 0.894737
46 APC MG 0.666667 0.868421
47 ATP MG 0.666667 0.891892
48 ADP PO3 0.666667 0.891892
49 5AL 0.6625 0.881579
50 V2G 0.6625 0.85
51 8LE 0.6625 0.848101
52 BEF ADP 0.658228 0.868421
53 SON 0.657895 0.883117
54 AOC 0.657534 0.8
55 ATF 0.654321 0.883117
56 5N5 0.651515 0.773333
57 A22 0.650602 0.906667
58 GAP 0.65 0.846154
59 SRP 0.646341 0.858974
60 8LH 0.646341 0.858974
61 6YZ 0.646341 0.894737
62 25A 0.642857 0.918919
63 5CD 0.641791 0.783784
64 A4D 0.641791 0.797297
65 OAD 0.639535 0.87013
66 9X8 0.639535 0.921053
67 ADQ 0.635294 0.87013
68 VO4 ADP 0.634146 0.894737
69 ALF ADP 0.634146 0.825
70 ANP MG 0.634146 0.881579
71 8LQ 0.630952 0.858974
72 MAP 0.630952 0.871795
73 QA7 0.630952 0.848101
74 DTA 0.628571 0.813333
75 00A 0.627907 0.8375
76 JNT 0.627907 0.87013
77 9ZA 0.623529 0.860759
78 5SV 0.623529 0.82716
79 8QN 0.623529 0.881579
80 OZV 0.623529 0.893333
81 9ZD 0.623529 0.860759
82 OOB 0.623529 0.881579
83 5AS 0.623377 0.802326
84 AMO 0.616279 0.858974
85 PAJ 0.616279 0.817073
86 4AD 0.616279 0.848101
87 A3R 0.616279 0.8375
88 A1R 0.616279 0.8375
89 EP4 0.614286 0.734177
90 DAL AMP 0.611765 0.857143
91 DLL 0.609195 0.881579
92 AHX 0.609195 0.82716
93 BIS 0.606742 0.860759
94 NB8 0.606742 0.82716
95 M2T 0.605634 0.7375
96 3DH 0.60274 0.776316
97 3UK 0.602273 0.87013
98 ADP BMA 0.602273 0.846154
99 25L 0.6 0.906667
100 H1Q 0.6 0.88
101 G5A 0.597561 0.802326
102 MTA 0.597222 0.776316
103 PR8 0.595506 0.807229
104 B5V 0.595506 0.858974
105 WAQ 0.595506 0.8375
106 LAD 0.595506 0.817073
107 A3P 0.589744 0.917808
108 3OD 0.588889 0.87013
109 FYA 0.588889 0.881579
110 PTJ 0.588889 0.85
111 ME8 0.588889 0.819277
112 TXA 0.588889 0.858974
113 1ZZ 0.588889 0.797619
114 6RE 0.578947 0.740741
115 9SN 0.576087 0.82716
116 3AM 0.573333 0.90411
117 JB6 0.571429 0.909091
118 KMQ 0.569892 0.858974
119 ATP A 0.569892 0.88
120 B5Y 0.569892 0.848101
121 FA5 0.569892 0.858974
122 ATP A A A 0.569892 0.88
123 B5M 0.569892 0.848101
124 A2P 0.56962 0.90411
125 7D5 0.567568 0.855263
126 ZAS 0.565789 0.746835
127 MYR AMP 0.565217 0.776471
128 A3N 0.564103 0.74359
129 AS 0.564103 0.907895
130 J7C 0.564103 0.75
131 XAH 0.56383 0.797619
132 4UU 0.5625 0.848101
133 AFH 0.5625 0.817073
134 A5A 0.55814 0.831325
135 4UV 0.557895 0.848101
136 TSB 0.556818 0.821429
137 G3A 0.552083 0.85
138 SSA 0.551724 0.802326
139 DSH 0.551282 0.728395
140 OMR 0.55 0.788235
141 MAO 0.55 0.741176
142 PAP 0.547619 0.905405
143 G5P 0.546392 0.85
144 GA7 0.546392 0.858974
145 VMS 0.545455 0.811765
146 54H 0.545455 0.811765
147 52H 0.545455 0.802326
148 YLP 0.545455 0.77907
149 UPA 0.544554 0.8375
150 YLB 0.544554 0.77907
151 5AD 0.544118 0.726027
152 AMP DBH 0.541667 0.846154
153 DQV 0.540816 0.881579
154 TAD 0.540816 0.8625
155 GTA 0.540816 0.819277
156 6V0 0.54 0.82716
157 2AM 0.539474 0.891892
158 5CA 0.539326 0.802326
159 53H 0.539326 0.802326
160 8X1 0.539326 0.775281
161 GJV 0.5375 0.731707
162 S4M 0.5375 0.670455
163 LAQ 0.535354 0.864198
164 LEU LMS 0.532609 0.752809
165 7MD 0.530612 0.797619
166 ARG AMP 0.530612 0.788235
167 AR6 AR6 0.530612 0.868421
168 48N 0.53 0.82716
169 ATR 0.529412 0.891892
170 A5D 0.529412 0.813333
171 PPS 0.528736 0.875
172 NWW 0.527778 0.716216
173 LSS 0.527473 0.784091
174 DSZ 0.527473 0.802326
175 NSS 0.527473 0.802326
176 IMO 0.525 0.878378
177 4UW 0.524752 0.817073
178 NAI 0.524752 0.8375
179 NAX 0.524752 0.807229
180 UP5 0.524752 0.848101
181 TXD 0.524752 0.8375
182 DND 0.524752 0.858974
183 5X8 0.52381 0.766234
184 NVA LMS 0.521739 0.775281
185 9K8 0.521277 0.755556
186 8PZ 0.520833 0.802326
187 AHZ 0.52 0.819277
188 TYM 0.519608 0.858974
189 TXE 0.519608 0.8375
190 OVE 0.518987 0.932432
191 7D3 0.518519 0.833333
192 6MZ 0.518519 0.905405
193 A7D 0.518072 0.779221
194 2A5 0.517647 0.846154
195 V3L 0.517241 0.918919
196 LPA AMP 0.514852 0.841463
197 YLC 0.514563 0.797619
198 AP0 0.514563 0.82716
199 4TC 0.514563 0.82716
200 L3W 0.514563 0.858974
201 7D7 0.514286 0.723684
202 ADJ 0.514286 0.788235
203 139 0.514286 0.807229
204 Y3J 0.513889 0.706667
205 A3G 0.5125 0.75641
206 ITT 0.511905 0.866667
207 7D4 0.511905 0.833333
208 MHZ 0.511905 0.681818
209 A2R 0.511111 0.906667
210 GSU 0.510638 0.802326
211 P5A 0.510638 0.766667
212 KAA 0.510638 0.775281
213 A4P 0.509615 0.781609
214 SFG 0.505882 0.730769
215 O02 0.505747 0.85
216 AF3 ADP 3PG 0.504854 0.795181
217 ALF ADP 3PG 0.504854 0.795181
218 IOT 0.504762 0.790698
219 7MC 0.5 0.77907
220 YLA 0.5 0.77907
221 NAD IBO 0.5 0.868421
222 COD 0.5 0.772727
223 YSA 0.5 0.802326
224 T5A 0.5 0.77907
225 NAD TDB 0.5 0.868421
226 AYB 0.495327 0.770115
227 CNA 0.495327 0.858974
228 SA8 0.494253 0.690476
229 71V 0.493976 0.909091
230 F2R 0.490741 0.8
231 K3K 0.489796 0.759494
232 SAH 0.488636 0.746835
233 SAI 0.488636 0.716049
234 NAE 0.486726 0.848101
235 BTX 0.486239 0.843373
236 NAD 0.486239 0.881579
237 8Q2 0.485714 0.775281
238 B1U 0.484848 0.758242
239 SMM 0.483516 0.689655
240 SAM 0.483146 0.694118
241 DZD 0.481818 0.817073
242 BT5 0.481818 0.833333
243 4YB 0.480392 0.784091
244 K3E 0.48 0.75
245 M24 0.477876 0.807229
246 EEM 0.477778 0.674419
247 AAT 0.477778 0.731707
248 80F 0.477477 0.821429
249 A3D 0.477477 0.87013
250 PGS 0.476744 0.884615
251 NEC 0.47561 0.705128
252 7C5 0.475248 0.775
253 AMP NAD 0.472727 0.857143
254 4TA 0.472727 0.767442
255 6C6 0.47191 0.858974
256 HFD 0.47191 0.871795
257 JSQ 0.47191 0.871795
258 KOY 0.471154 0.759494
259 NA7 0.46875 0.883117
260 A6D 0.46875 0.746988
261 PO4 PO4 A A A A PO4 0.46875 0.853333
262 QXP 0.468085 0.788235
263 GEK 0.468085 0.719512
264 S7M 0.467391 0.694118
265 V47 0.467391 0.74026
266 3AD 0.466667 0.783784
267 6IA 0.466667 0.817073
268 A3S 0.465116 0.766234
269 YLY 0.464912 0.770115
270 J4G 0.463918 0.871795
271 NWQ 0.4625 0.697368
272 WSA 0.462264 0.811765
273 649 0.462264 0.766667
274 6AD 0.461538 0.886076
275 D4F 0.46087 0.841463
276 NAJ PZO 0.460177 0.804878
277 DA 0.457831 0.855263
278 N5O 0.457831 0.721519
279 D5M 0.457831 0.855263
280 KY2 0.457447 0.714286
281 NAQ 0.456897 0.82716
282 QQX 0.45679 0.88
283 AV2 0.456522 0.844156
284 2SA 0.456522 0.858974
285 KL2 0.455696 0.815789
286 LQJ 0.455446 0.868421
287 CUU 0.454545 0.893333
288 A3T 0.454545 0.776316
289 QXG 0.453608 0.77907
290 ZID 0.452991 0.87013
291 N0B 0.452991 0.77907
292 38V 0.452991 0.819277
293 S8M 0.452632 0.7625
294 AAM 0.452381 0.944444
295 CC5 0.452055 0.794521
296 RP1 0.451219 0.918919
297 SP1 0.451219 0.918919
298 3AT 0.450549 0.893333
299 C2R 0.45 0.831169
300 AMZ 0.45 0.842105
301 R2V 0.44898 0.788235
302 K2K 0.44898 0.698795
303 0UM 0.447917 0.682353
304 KYB 0.447917 0.714286
305 N5A 0.447059 0.696203
306 NO7 0.446809 0.858974
307 101 0.445783 0.855263
308 EAD 0.445378 0.807229
309 O05 0.444444 0.781609
310 SXZ 0.444444 0.694118
311 NAJ PYZ 0.444444 0.767442
312 K2H 0.443299 0.716049
313 62X 0.443299 0.651685
314 ARU 0.443299 0.795181
315 NDE 0.442623 0.883117
316 GGZ 0.442105 0.82716
317 AIR 0.441558 0.876712
318 K2W 0.441176 0.702381
319 KY5 0.44 0.707317
320 NIA 0.439024 0.780488
321 K15 0.438776 0.666667
322 DAT 0.438202 0.833333
323 6K6 0.4375 0.905405
324 AVV 0.4375 0.82716
325 Z5A 0.436975 0.741573
326 V1N 0.436893 0.893333
327 6FA 0.436508 0.77907
328 K38 0.435644 0.7375
329 FB0 0.435484 0.747253
330 7RA 0.435294 0.931507
331 DTP 0.434783 0.833333
332 KY8 0.434343 0.710843
333 QQY 0.433735 0.866667
334 ACK 0.433735 0.837838
335 P1H 0.430894 0.788235
336 EO7 0.430233 0.811765
337 FAS 0.429688 0.788235
338 FAD 0.429688 0.788235
339 SFD 0.429688 0.755319
340 3L1 0.428571 0.730769
341 FDA 0.428571 0.772727
342 N6P 0.428571 0.890411
343 3D1 0.428571 0.730769
344 KB1 0.425743 0.682353
345 TM1 0.425743 0.735632
346 CMP 0.425287 0.876712
347 2BA 0.425287 0.864865
348 NJP 0.424779 0.871795
349 ODP 0.424779 0.839506
350 NDC 0.424 0.82716
351 7RP 0.423529 0.902778
352 2FA 0.423077 0.769231
353 26A 0.423077 0.721519
354 2VA 0.422222 0.75641
355 0WD 0.421053 0.85
356 NX8 0.419355 0.678571
357 RMB 0.418605 0.849315
358 5F1 0.417722 0.692308
359 NWZ 0.417582 0.666667
360 OZP 0.416667 0.690476
361 62F 0.416667 0.797619
362 K2R 0.415842 0.833333
363 APU 0.414414 0.848101
364 8BR 0.413793 0.883117
365 FAY 0.413534 0.797619
366 KYE 0.413462 0.697674
367 K3H 0.413462 0.710843
368 NVA 2AD 0.413043 0.719512
369 D3Y 0.412371 0.746835
370 KXW 0.411215 0.690476
371 RFL 0.410448 0.761364
372 SLU 0.410256 0.813953
373 MTP 0.410256 0.734177
374 PLP AAD 0.410256 0.755556
375 VRT 0.408602 0.728395
376 SO8 0.408602 0.746835
377 Q2V 0.40708 0.682353
378 NPW 0.40708 0.819277
379 NDP 0.40708 0.85
380 DCA 0.40678 0.764045
381 ETB 0.40678 0.772727
382 FNK 0.406015 0.747253
383 3NZ 0.405941 0.740741
384 Q34 0.405405 0.659091
385 F0P 0.405405 0.690476
386 Q2M 0.405405 0.714286
387 6MD 0.405063 0.763158
388 1DA 0.405063 0.797297
389 DDS 0.404255 0.807692
390 TXP 0.403509 0.85
391 NZQ 0.403509 0.839506
392 NOC 0.402597 0.72
393 P2P 0.402299 0.878378
394 ANZ 0.401869 0.780488
395 DZ4 0.4 0.8125
396 128 0.4 0.719101
397 9BG 0.4 0.82716
398 103 0.4 0.815789
399 COA 0.4 0.784091
400 0T1 0.4 0.764045
401 7DD 0.4 0.905405
402 ERJ 0.4 0.76
403 1RB 0.4 0.861111
Similar Ligands (3D)
Ligand no: 1; Ligand: SRA; Similar ligands found: 38
No: Ligand Similarity coefficient
1 IMP 0.9850
2 5GP 0.9642
3 FMP 0.9636
4 G 0.9580
5 XMP 0.9510
6 6MA 0.9401
7 IMU 0.9397
8 DGP 0.9387
9 UP6 0.9343
10 TMP 0.9310
11 8OP 0.9307
12 Z8B 0.9305
13 MZP 0.9299
14 IRP 0.9299
15 DI 0.9208
16 6OG 0.9155
17 PFU 0.9136
18 NMN 0.9132
19 RVP 0.9118
20 G7M 0.9107
21 UFP 0.9087
22 NYM 0.9044
23 6CG 0.9039
24 8OG 0.9034
25 JLN 0.9025
26 DG 0.8992
27 FDM 0.8962
28 9L3 0.8933
29 FMC 0.8919
30 PSU 0.8915
31 NOS 0.8829
32 43J 0.8790
33 GMP 0.8783
34 MCF 0.8720
35 TBN 0.8710
36 AD3 0.8666
37 FTU 0.8604
38 EKH 0.8585
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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