-->
Receptor
PDB id Resolution Class Description Source Keywords
4AMF 1.52 Å EC: 3.1.3.1 PSEUDOMONAS FLUORESCENS PHOX IN COMPLEX WITH THE SUBSTRATE A APPCP PSEUDOMONAS FLUORESCENS HYDROLASE ALKALINE PHOSPHATASE PHOX BETA- PROPELLER IRONSUBSTRATE ANALOGUE PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE
Ref.: A COMPLEX IRON-CALCIUM COFACTOR CATALYZING PHOSPHOT CHEMISTRY SCIENCE V. 345 1170 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:1591;
A:1594;
A:1592;
B:1590;
B:1592;
A:1593;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:1590;
A:1603;
B:1598;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
18007_18008_ A:1595;
Part of Protein;
none;
submit data n/a n/a n/a n/a
EDO A:1602;
A:1606;
A:1604;
A:1599;
B:1600;
B:1599;
A:1601;
A:1598;
B:1597;
A:1597;
A:1605;
B:1595;
A:1600;
B:1596;
B:1602;
B:1601;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
LI A:1591;
Part of Protein;
none;
submit data
6.941 Li [Li+]
18009_ A:1595;
Invalid;
none;
submit data n/a n/a n/a n/a
ACP A:1589;
B:1589;
Valid;
Valid;
none;
none;
submit data
505.208 C11 H18 N5 O12 P3 c1nc(...
18152_ B:1593;
Invalid;
none;
submit data n/a n/a n/a n/a
18150_18151_ B:1593;
Part of Protein;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AMF 1.52 Å EC: 3.1.3.1 PSEUDOMONAS FLUORESCENS PHOX IN COMPLEX WITH THE SUBSTRATE A APPCP PSEUDOMONAS FLUORESCENS HYDROLASE ALKALINE PHOSPHATASE PHOX BETA- PROPELLER IRONSUBSTRATE ANALOGUE PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE
Ref.: A COMPLEX IRON-CALCIUM COFACTOR CATALYZING PHOSPHOT CHEMISTRY SCIENCE V. 345 1170 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4AMF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4AMF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4AMF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACP; Similar ligands found: 368
No: Ligand ECFP6 Tc MDL keys Tc
1 ACP 1 1
2 ACQ 0.866667 1
3 A2D 0.857143 0.945205
4 6YZ 0.833333 1
5 BA3 0.833333 0.945205
6 AP5 0.821918 0.945205
7 B4P 0.821918 0.945205
8 ADP 0.821918 0.972222
9 AT4 0.810811 0.933333
10 AN2 0.810811 0.958904
11 AP2 0.808219 0.986301
12 A12 0.808219 0.986301
13 M33 0.8 0.932432
14 HEJ 0.789474 0.972222
15 ATP 0.789474 0.972222
16 5FA 0.779221 0.972222
17 AR6 0.779221 0.945205
18 AQP 0.779221 0.972222
19 APR 0.779221 0.945205
20 AGS 0.769231 0.921053
21 SAP 0.769231 0.921053
22 AD9 0.769231 0.945946
23 AMP 0.763889 0.944444
24 A 0.763889 0.944444
25 APC 0.75641 0.986301
26 CA0 0.753247 0.92
27 ADX 0.753247 0.851852
28 ANP 0.75 0.945946
29 50T 0.74359 0.932432
30 PRX 0.734177 0.87013
31 ABM 0.733333 0.893333
32 ATF 0.731707 0.933333
33 SRA 0.706667 0.894737
34 A22 0.705882 0.958904
35 RBY 0.703704 0.959459
36 ADV 0.703704 0.959459
37 5AL 0.698795 0.906667
38 A3R 0.689655 0.909091
39 A1R 0.689655 0.909091
40 ADQ 0.689655 0.92
41 AU1 0.6875 0.945946
42 TAT 0.686747 0.933333
43 T99 0.686747 0.933333
44 SRP 0.682353 0.907895
45 9X8 0.674157 0.896104
46 OAD 0.674157 0.92
47 4TC 0.673469 0.922078
48 4AD 0.670455 0.921053
49 AMO 0.670455 0.933333
50 00A 0.662921 0.860759
51 ADP PO3 0.662651 0.917808
52 3OD 0.659341 0.92
53 BIS 0.659341 0.909091
54 25A 0.659091 0.945205
55 OOB 0.659091 0.906667
56 8QN 0.659091 0.906667
57 5SV 0.659091 0.82716
58 SON 0.654321 0.933333
59 25L 0.652174 0.958904
60 PAJ 0.651685 0.8625
61 DLL 0.644444 0.906667
62 AHX 0.644444 0.897436
63 TXA 0.641304 0.907895
64 3UK 0.637363 0.894737
65 ALF ADP 0.632184 0.848101
66 ADP ALF 0.632184 0.848101
67 PR8 0.630435 0.851852
68 WAQ 0.630435 0.884615
69 B5V 0.630435 0.883117
70 LAD 0.630435 0.8625
71 MAP 0.629214 0.921053
72 LMS 0.628205 0.807229
73 GAP 0.627907 0.87013
74 VO4 ADP 0.625 0.906667
75 ADP VO4 0.625 0.906667
76 PTJ 0.623656 0.873418
77 FYA 0.623656 0.906667
78 ME8 0.623656 0.841463
79 1ZZ 0.623656 0.819277
80 NB8 0.623656 0.897436
81 UP5 0.62 0.896104
82 G3A 0.618557 0.897436
83 G5P 0.612245 0.897436
84 AFH 0.612245 0.886076
85 9SN 0.610526 0.85
86 DQV 0.606061 0.932432
87 GTA 0.606061 0.864198
88 9ZD 0.604396 0.884615
89 9ZA 0.604396 0.884615
90 YAP 0.604167 0.896104
91 FA5 0.604167 0.907895
92 B5Y 0.604167 0.871795
93 B5M 0.604167 0.871795
94 TXD 0.60396 0.884615
95 XAH 0.597938 0.841463
96 ADN 0.597222 0.821918
97 RAB 0.597222 0.821918
98 XYA 0.597222 0.821918
99 GA7 0.59596 0.907895
100 48N 0.594059 0.897436
101 DAL AMP 0.593407 0.881579
102 2A5 0.593023 0.92
103 AOC 0.592593 0.8
104 4UV 0.591837 0.871795
105 NXX 0.588235 0.907895
106 6V0 0.588235 0.873418
107 NAX 0.588235 0.875
108 DND 0.588235 0.907895
109 NAI 0.588235 0.884615
110 ATR 0.586207 0.944444
111 PAP 0.586207 0.958333
112 ADP BMA 0.585106 0.894737
113 LAQ 0.584158 0.819277
114 5AS 0.583333 0.761364
115 OMR 0.582524 0.831325
116 TXE 0.582524 0.884615
117 5N5 0.581081 0.797297
118 4UU 0.58 0.871795
119 A A 0.578947 0.918919
120 7D3 0.578313 0.881579
121 AP0 0.576923 0.873418
122 A4D 0.573333 0.797297
123 5CD 0.573333 0.783784
124 JB6 0.572917 0.884615
125 4UW 0.572816 0.839506
126 A4P 0.571429 0.823529
127 CNA 0.570093 0.907895
128 ITT 0.569767 0.917808
129 7D4 0.569767 0.881579
130 A2R 0.565217 0.958904
131 M2T 0.564103 0.716049
132 YLP 0.563107 0.821429
133 139 0.560748 0.851852
134 ADJ 0.560748 0.831325
135 T5A 0.560748 0.843373
136 TAD 0.558824 0.910256
137 ATP A A A 0.555556 0.905405
138 A3P 0.552941 0.944444
139 TYM 0.552381 0.907895
140 IOT 0.551402 0.833333
141 EP4 0.551282 0.734177
142 MYR AMP 0.55102 0.797619
143 F2R 0.550459 0.865854
144 7D5 0.55 0.855263
145 A3D 0.54955 0.894737
146 80F 0.54955 0.843373
147 GCP 0.548387 0.922078
148 UPA 0.54717 0.884615
149 YLC 0.54717 0.841463
150 YLB 0.54717 0.821429
151 NAD 0.545455 0.906667
152 COD 0.545455 0.813953
153 G5A 0.544444 0.781609
154 HFD 0.544444 0.921053
155 DTA 0.544304 0.766234
156 3DH 0.54321 0.753247
157 DZD 0.540541 0.910256
158 AHZ 0.538462 0.797619
159 MTA 0.5375 0.753247
160 3AM 0.536585 0.90411
161 A2P 0.534884 0.930556
162 AR6 AR6 0.533981 0.893333
163 PPS 0.532609 0.851852
164 6AD 0.532609 0.886076
165 YLA 0.53211 0.821429
166 TYR AMP 0.529412 0.871795
167 AMP DBH 0.529412 0.87013
168 AYB 0.527273 0.811765
169 A5A 0.526882 0.788235
170 TSB 0.526316 0.8
171 6RE 0.52381 0.7625
172 S4M 0.523256 0.670455
173 SSA 0.521277 0.802326
174 NA7 0.520408 0.959459
175 7MD 0.519231 0.864198
176 ARG AMP 0.519231 0.831325
177 LPA AMP 0.518868 0.797619
178 BTX 0.517857 0.843373
179 NAE 0.517241 0.871795
180 54H 0.515789 0.770115
181 52H 0.515789 0.761364
182 VMS 0.515789 0.770115
183 BT5 0.513274 0.833333
184 NAQ 0.512821 0.85
185 ZAS 0.511905 0.746835
186 J7C 0.511628 0.772152
187 A3N 0.511628 0.766234
188 IMO 0.511628 0.90411
189 AV2 0.510638 0.893333
190 53H 0.510417 0.761364
191 8X1 0.510417 0.755556
192 5CA 0.510417 0.802326
193 ARU 0.510204 0.839506
194 AF3 ADP 3PG 0.509259 0.839506
195 M24 0.508621 0.829268
196 ZID 0.508475 0.894737
197 2AM 0.506024 0.917808
198 V3L 0.505376 0.945205
199 3AT 0.505376 0.972222
200 AVV 0.505155 0.897436
201 NSS 0.5 0.802326
202 EAD 0.5 0.851852
203 DSZ 0.5 0.802326
204 MAO 0.5 0.761905
205 LSS 0.5 0.764045
206 DSH 0.5 0.728395
207 P5A 0.5 0.747253
208 YLY 0.495726 0.811765
209 9K8 0.49505 0.698925
210 NVA LMS 0.494949 0.755556
211 DAT 0.494505 0.906667
212 5X8 0.494505 0.766234
213 AMP NAD 0.491228 0.881579
214 7MC 0.490909 0.843373
215 LEU LMS 0.49 0.755556
216 SMM 0.489583 0.689655
217 SAM 0.489362 0.694118
218 DTP 0.489362 0.906667
219 7DD 0.488889 0.958333
220 GJV 0.488636 0.753086
221 OVE 0.488372 0.881579
222 5AD 0.486842 0.726027
223 GSU 0.485149 0.781609
224 KAA 0.485149 0.755556
225 P1H 0.483871 0.831325
226 NDE 0.483871 0.907895
227 N0B 0.483333 0.821429
228 A3G 0.482759 0.802632
229 NAJ PZO 0.478632 0.82716
230 4TA 0.478261 0.809524
231 SFG 0.478261 0.753247
232 NDC 0.47619 0.85
233 YSA 0.47619 0.781609
234 FB0 0.47619 0.827586
235 7DT 0.473118 0.958333
236 A7D 0.472527 0.779221
237 NJP 0.469565 0.921053
238 FDA 0.46875 0.835294
239 SA8 0.468085 0.710843
240 A5D 0.468085 0.766234
241 MHZ 0.467391 0.701149
242 8PZ 0.466667 0.802326
243 71V 0.466667 0.884615
244 G A A A 0.465517 0.85
245 0WD 0.465517 0.897436
246 6FA 0.465116 0.843373
247 GGZ 0.464646 0.804878
248 SAI 0.463158 0.7375
249 SAH 0.463158 0.746835
250 6C6 0.463158 0.883117
251 NAJ PYZ 0.46281 0.788235
252 Y3J 0.4625 0.706667
253 7D7 0.461538 0.723684
254 TXP 0.46087 0.897436
255 PO4 PO4 A A A A PO4 0.460784 0.878378
256 S7M 0.459184 0.694118
257 6IA 0.458333 0.839506
258 DDS 0.458333 0.855263
259 FAS 0.458015 0.853659
260 FAD 0.458015 0.853659
261 SFD 0.458015 0.736842
262 ODP 0.456897 0.886076
263 A3S 0.456522 0.813333
264 U A 0.453782 0.884615
265 7C5 0.453704 0.797468
266 EEM 0.453608 0.694118
267 AAT 0.453608 0.710843
268 A G 0.452991 0.860759
269 RGT 0.45283 0.933333
270 NPW 0.452174 0.8875
271 NDP 0.452174 0.897436
272 FAY 0.451852 0.864198
273 PGS 0.451613 0.860759
274 D5M 0.449438 0.88
275 DA 0.449438 0.88
276 NEC 0.449438 0.727273
277 U A G G 0.449153 0.860759
278 2SA 0.44898 0.933333
279 NIA 0.448276 0.802469
280 NZQ 0.448276 0.910256
281 A U 0.447368 0.848101
282 A3T 0.446809 0.8
283 A A A 0.446602 0.906667
284 128 0.446429 0.758621
285 6K6 0.445545 0.905405
286 GEK 0.445545 0.740741
287 4YB 0.445455 0.764045
288 AAM 0.444444 0.944444
289 FNK 0.444444 0.806818
290 62F 0.444444 0.864198
291 Z5A 0.443548 0.761364
292 WSA 0.442478 0.790698
293 AMZ 0.44186 0.891892
294 C2R 0.44186 0.88
295 12D 0.441441 0.767442
296 XNP 0.440678 0.851852
297 RFL 0.437956 0.823529
298 62X 0.436893 0.670455
299 N6P 0.436893 0.890411
300 AIR 0.433735 0.876712
301 GP3 0.43299 0.897436
302 A6D 0.432692 0.705882
303 V1N 0.431193 0.893333
304 649 0.429825 0.747253
305 GP2 0.428571 0.910256
306 GDP 0.428571 0.896104
307 NA0 0.428571 0.907895
308 0UM 0.427184 0.702381
309 ETB 0.42623 0.835294
310 DCA 0.42623 0.825581
311 8Q2 0.426087 0.775281
312 9JJ 0.425532 0.841463
313 GNH 0.424242 0.884615
314 NAP 0.424 0.92
315 PUA 0.422764 0.8625
316 APU 0.422414 0.871795
317 101 0.422222 0.855263
318 3AD 0.421687 0.808219
319 FA9 0.42069 0.865854
320 TAP 0.420635 0.884615
321 TM1 0.420561 0.755814
322 P5F 0.41958 0.825581
323 0T1 0.419355 0.825581
324 COA 0.419355 0.825581
325 K15 0.419048 0.686047
326 7RP 0.417582 0.902778
327 S8M 0.417476 0.7625
328 NHD 0.416667 0.881579
329 GTP 0.415842 0.896104
330 FCX 0.414062 0.797753
331 F2N 0.413793 0.816092
332 AS 0.413043 0.835443
333 7RA 0.413043 0.931507
334 G1R 0.411765 0.884615
335 SXZ 0.411215 0.714286
336 ACK 0.411111 0.837838
337 QQY 0.411111 0.794872
338 CAO 0.409449 0.797753
339 COS 0.409449 0.806818
340 DG1 0.409449 0.897436
341 30N 0.409449 0.755319
342 AMX 0.409449 0.835294
343 1DG 0.409449 0.897436
344 J7V 0.409449 0.813953
345 EO7 0.408602 0.770115
346 8BR 0.408602 0.883117
347 NVA 2AD 0.408163 0.7625
348 D3Y 0.407767 0.792208
349 GSP 0.407767 0.851852
350 9GM 0.407767 0.873418
351 GNP 0.407767 0.873418
352 G2P 0.407767 0.910256
353 CC5 0.407407 0.819444
354 KB1 0.407407 0.702381
355 N01 0.406504 0.881579
356 A C A C 0.406504 0.82716
357 SCO 0.40625 0.825581
358 CMX 0.40625 0.825581
359 HDV 0.405941 0.87013
360 CMP 0.404255 0.876712
361 2BA 0.404255 0.890411
362 ACO 0.403101 0.797753
363 FAM 0.403101 0.806818
364 2VA 0.402062 0.779221
365 3NZ 0.401869 0.78481
366 HAX 0.4 0.806818
367 QQX 0.4 0.78481
368 26A 0.4 0.74359
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AMF; Ligand: ACP; Similar sites found with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 4amf.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5DKY NOJ 1.36054
2 1OC7 MA3 1.37363
3 5KD6 6C7 1.43198
4 3DG6 MUC 1.90736
5 1TKK ALA GLU 1.91257
6 2O1V ADP 2.38095
7 3AI0 PNW 2.6694
8 5Y3N 8MF 2.78884
9 2RG0 CTT 2.7907
10 4DOO DAO 2.92683
11 5Y72 DST 2.98507
12 1IGW PYR 2.99539
13 3CQD ATP 3.23625
14 3TMK T5A 3.24074
15 3F5K CE5 3.3264
16 2GVV DI9 3.50318
17 3OTX AP5 4.03458
18 2GDV BGC 4.16667
19 1V8B ADN 4.17537
20 1H41 GCV 4.2517
21 3LOO B4P 4.42177
22 3EPW JMQ 4.43787
23 2I6A 5I5 4.63768
24 1NWW HPN 6.04027
25 6C4A PYR 6.33484
26 2YG2 FLC 6.97674
27 3BXO UPP 7.11297
28 1IOW ADP 8.16993
29 1IOW PHY 8.16993
30 1ADO 13P 9.91736
31 4GN8 ASO 10.0334
Pocket No.: 2; Query (leader) PDB : 4AMF; Ligand: ACP; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 4amf.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3VC1 GST 2.5641
2 1ZM1 BGC BGC BGC 4.56432
3 2AGD UDH 4.87805
4 5WS9 ATP 8.42105
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