Receptor
PDB id Resolution Class Description Source Keywords
1GQY 1.8 Å EC: 6.3.2.8 MURC - CRYSTAL STRUCTURE OF THE ENZYME FROM HAEMOPHILUS INFL COMPLEXED WITH AMPPCP HAEMOPHILUS INFLUENZAE CELL WALL BIOSYNTHESIS PEPTIDOGLYCAN MUREIN LIGASE ATP B
Ref.: CRYSTAL STRUCTURES OF UDP-N-ACETYLMURAMATE-L-ALANIN (MURC) FROM HAEMOPHILUS INFLUENZAE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACP A:1476;
B:1475;
Valid;
Valid;
none;
none;
submit data
505.208 C11 H18 N5 O12 P3 c1nc(...
MG A:1477;
B:1476;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GQY 1.8 Å EC: 6.3.2.8 MURC - CRYSTAL STRUCTURE OF THE ENZYME FROM HAEMOPHILUS INFL COMPLEXED WITH AMPPCP HAEMOPHILUS INFLUENZAE CELL WALL BIOSYNTHESIS PEPTIDOGLYCAN MUREIN LIGASE ATP B
Ref.: CRYSTAL STRUCTURES OF UDP-N-ACETYLMURAMATE-L-ALANIN (MURC) FROM HAEMOPHILUS INFLUENZAE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1GQY - 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 1GQY - 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 1GQY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACP; Similar ligands found: 351
No: Ligand ECFP6 Tc MDL keys Tc
1 ACP 1 1
2 ACQ 0.866667 1
3 A2D 0.857143 0.945205
4 BA3 0.833333 0.945205
5 AP5 0.821918 0.945205
6 ADP 0.821918 0.972222
7 B4P 0.821918 0.945205
8 AN2 0.810811 0.958904
9 AP2 0.808219 0.986301
10 A12 0.808219 0.986301
11 M33 0.8 0.932432
12 ATP 0.789474 0.972222
13 5FA 0.779221 0.972222
14 AQP 0.779221 0.972222
15 AR6 0.779221 0.945205
16 APR 0.779221 0.945205
17 AGS 0.769231 0.921053
18 SAP 0.769231 0.921053
19 AD9 0.769231 0.945946
20 A 0.763889 0.944444
21 AMP 0.763889 0.944444
22 APC 0.75641 0.986301
23 CA0 0.753247 0.92
24 ADX 0.753247 0.851852
25 ANP 0.75 0.945946
26 50T 0.74359 0.932432
27 PRX 0.734177 0.87013
28 ABM 0.733333 0.893333
29 ATF 0.731707 0.933333
30 AMP MG 0.72 0.868421
31 SRA 0.706667 0.894737
32 A22 0.705882 0.958904
33 RBY 0.703704 0.959459
34 ADV 0.703704 0.959459
35 5AL 0.698795 0.906667
36 ADQ 0.689655 0.92
37 A1R 0.689655 0.909091
38 AU1 0.6875 0.945946
39 ADP MG 0.6875 0.881579
40 TAT 0.686747 0.933333
41 SRP 0.682353 0.907895
42 BEF ADP 0.679012 0.858974
43 ADP BEF 0.679012 0.858974
44 OAD 0.674157 0.92
45 4TC 0.673469 0.922078
46 4AD 0.670455 0.921053
47 AMO 0.670455 0.933333
48 00A 0.662921 0.860759
49 ADP PO3 0.662651 0.917808
50 3OD 0.659341 0.92
51 BIS 0.659341 0.909091
52 25A 0.659091 0.945205
53 8QN 0.659091 0.906667
54 5SV 0.659091 0.82716
55 OOB 0.659091 0.906667
56 ATP MG 0.654762 0.881579
57 SON 0.654321 0.933333
58 25L 0.652174 0.958904
59 PAJ 0.651685 0.8625
60 DLL 0.644444 0.906667
61 AHX 0.644444 0.897436
62 TXA 0.641304 0.907895
63 3UK 0.637363 0.894737
64 ADP ALF 0.632184 0.848101
65 ALF ADP 0.632184 0.848101
66 WAQ 0.630435 0.884615
67 LAD 0.630435 0.8625
68 PR8 0.630435 0.851852
69 MAP 0.629214 0.921053
70 GAP 0.627907 0.87013
71 ANP MG 0.625 0.871795
72 ADP VO4 0.625 0.906667
73 VO4 ADP 0.625 0.906667
74 ME8 0.623656 0.841463
75 PTJ 0.623656 0.873418
76 NB8 0.623656 0.897436
77 1ZZ 0.623656 0.819277
78 FYA 0.623656 0.906667
79 UP5 0.62 0.896104
80 G3A 0.618557 0.897436
81 AFH 0.612245 0.886076
82 G5P 0.612245 0.897436
83 9SN 0.610526 0.85
84 GTA 0.606061 0.864198
85 YAP 0.604167 0.896104
86 FA5 0.604167 0.907895
87 TXD 0.60396 0.884615
88 XAH 0.597938 0.841463
89 XYA 0.597222 0.821918
90 ADN 0.597222 0.821918
91 RAB 0.597222 0.821918
92 48N 0.594059 0.897436
93 DAL AMP 0.593407 0.881579
94 2A5 0.593023 0.92
95 AOC 0.592593 0.8
96 4UV 0.591837 0.871795
97 NAI 0.588235 0.884615
98 NXX 0.588235 0.907895
99 NAX 0.588235 0.875
100 DND 0.588235 0.907895
101 6V0 0.588235 0.873418
102 ATR 0.586207 0.944444
103 PAP 0.586207 0.958333
104 ADP BMA 0.585106 0.894737
105 LAQ 0.584158 0.819277
106 5AS 0.583333 0.761364
107 TXE 0.582524 0.884615
108 OMR 0.582524 0.831325
109 5N5 0.581081 0.797297
110 4UU 0.58 0.871795
111 A A 0.578947 0.918919
112 7D3 0.578313 0.881579
113 AP0 0.576923 0.873418
114 A4D 0.573333 0.797297
115 5CD 0.573333 0.783784
116 JB6 0.572917 0.884615
117 4UW 0.572816 0.839506
118 A4P 0.571429 0.823529
119 CNA 0.570093 0.907895
120 7D4 0.569767 0.881579
121 ITT 0.569767 0.917808
122 A2R 0.565217 0.958904
123 M2T 0.564103 0.716049
124 YLP 0.563107 0.821429
125 139 0.560748 0.851852
126 ADJ 0.560748 0.831325
127 T5A 0.560748 0.843373
128 TAD 0.558824 0.910256
129 ATP A A A 0.555556 0.905405
130 A3P 0.552941 0.944444
131 TYM 0.552381 0.907895
132 IOT 0.551402 0.833333
133 EP4 0.551282 0.734177
134 MYR AMP 0.55102 0.797619
135 7D5 0.55 0.855263
136 A3D 0.54955 0.894737
137 GCP 0.548387 0.922078
138 YLC 0.54717 0.841463
139 YLB 0.54717 0.821429
140 UPA 0.54717 0.884615
141 NAD 0.545455 0.906667
142 COD 0.545455 0.813953
143 G5A 0.544444 0.781609
144 DTA 0.544304 0.766234
145 3DH 0.54321 0.753247
146 DZD 0.540541 0.910256
147 AHZ 0.538462 0.797619
148 MTA 0.5375 0.753247
149 3AM 0.536585 0.90411
150 A2P 0.534884 0.930556
151 TYR AMP 0.534653 0.858974
152 AR6 AR6 0.533981 0.893333
153 6AD 0.532609 0.886076
154 PPS 0.532609 0.851852
155 YLA 0.53211 0.821429
156 AMP DBH 0.529412 0.87013
157 AYB 0.527273 0.811765
158 A5A 0.526882 0.788235
159 TSB 0.526316 0.8
160 6RE 0.52381 0.7625
161 S4M 0.523256 0.670455
162 SSA 0.521277 0.802326
163 NA7 0.520408 0.959459
164 7MD 0.519231 0.864198
165 LPA AMP 0.518868 0.797619
166 BTX 0.517857 0.843373
167 NAE 0.517241 0.871795
168 52H 0.515789 0.761364
169 54H 0.515789 0.770115
170 VMS 0.515789 0.770115
171 BT5 0.513274 0.833333
172 NAQ 0.512821 0.85
173 ZAS 0.511905 0.746835
174 J7C 0.511628 0.772152
175 A3N 0.511628 0.766234
176 IMO 0.511628 0.90411
177 AV2 0.510638 0.893333
178 53H 0.510417 0.761364
179 5CA 0.510417 0.802326
180 ARU 0.510204 0.839506
181 ARG AMP 0.509434 0.831325
182 ALF ADP 3PG 0.509259 0.839506
183 AF3 ADP 3PG 0.509259 0.839506
184 LA8 ALF 3PG 0.509259 0.839506
185 M24 0.508621 0.829268
186 ZID 0.508475 0.894737
187 2AM 0.506024 0.917808
188 V3L 0.505376 0.945205
189 3AT 0.505376 0.972222
190 AVV 0.505155 0.897436
191 MAO 0.5 0.761905
192 LSS 0.5 0.764045
193 NSS 0.5 0.802326
194 DSZ 0.5 0.802326
195 EAD 0.5 0.851852
196 DSH 0.5 0.728395
197 P5A 0.5 0.747253
198 YLY 0.495726 0.811765
199 NVA LMS 0.494949 0.744444
200 5X8 0.494505 0.766234
201 DAT 0.494505 0.906667
202 7MC 0.490909 0.843373
203 LEU LMS 0.49 0.744444
204 SMM 0.489583 0.689655
205 SAM 0.489362 0.694118
206 DTP 0.489362 0.906667
207 7DD 0.488889 0.958333
208 GJV 0.488636 0.753086
209 OVE 0.488372 0.881579
210 5AD 0.486842 0.726027
211 KAA 0.485149 0.755556
212 GSU 0.485149 0.781609
213 P1H 0.483871 0.831325
214 NDE 0.483871 0.907895
215 N0B 0.483333 0.821429
216 A3G 0.482759 0.802632
217 NAD IBO 0.482456 0.848101
218 NAJ PZO 0.478632 0.82716
219 4TA 0.478261 0.809524
220 SFG 0.478261 0.753247
221 YSA 0.47619 0.781609
222 FB0 0.47619 0.827586
223 NDC 0.47619 0.85
224 7DT 0.473118 0.958333
225 A7D 0.472527 0.779221
226 NJP 0.469565 0.921053
227 FDA 0.46875 0.835294
228 A5D 0.468085 0.766234
229 SA8 0.468085 0.710843
230 MHZ 0.467391 0.701149
231 71V 0.466667 0.884615
232 0WD 0.465517 0.897436
233 G A A A 0.465517 0.85
234 6FA 0.465116 0.843373
235 GGZ 0.464646 0.804878
236 SAH 0.463158 0.746835
237 6C6 0.463158 0.883117
238 SAI 0.463158 0.7375
239 NAJ PYZ 0.46281 0.829268
240 Y3J 0.4625 0.706667
241 7D7 0.461538 0.723684
242 TXP 0.46087 0.897436
243 PO4 PO4 A A A A PO4 0.460784 0.878378
244 S7M 0.459184 0.694118
245 AMP NAD 0.459016 0.858974
246 6IA 0.458333 0.839506
247 DDS 0.458333 0.855263
248 FAD 0.458015 0.853659
249 SFD 0.458015 0.736842
250 FAS 0.458015 0.853659
251 ODP 0.456897 0.886076
252 A3S 0.456522 0.813333
253 7C5 0.453704 0.797468
254 AAT 0.453608 0.710843
255 EEM 0.453608 0.694118
256 RGT 0.45283 0.933333
257 NPW 0.452174 0.8875
258 NDP 0.452174 0.897436
259 FAY 0.451852 0.864198
260 PGS 0.451613 0.860759
261 D5M 0.449438 0.88
262 DA 0.449438 0.88
263 NEC 0.449438 0.727273
264 U A G G 0.449153 0.860759
265 2SA 0.44898 0.933333
266 NIA 0.448276 0.802469
267 NZQ 0.448276 0.910256
268 A U 0.447368 0.848101
269 A3T 0.446809 0.8
270 A A A 0.446602 0.906667
271 128 0.446429 0.758621
272 6K6 0.445545 0.905405
273 GEK 0.445545 0.740741
274 4YB 0.445455 0.764045
275 AAM 0.444444 0.944444
276 FNK 0.444444 0.806818
277 62F 0.444444 0.864198
278 Z5A 0.443548 0.761364
279 WSA 0.442478 0.790698
280 AMZ 0.44186 0.891892
281 C2R 0.44186 0.88
282 12D 0.441441 0.767442
283 XNP 0.440678 0.851852
284 RFL 0.437956 0.823529
285 N6P 0.436893 0.890411
286 62X 0.436893 0.670455
287 AIR 0.433735 0.876712
288 PLP AAD 0.433333 0.725275
289 GP3 0.43299 0.897436
290 A6D 0.432692 0.705882
291 V1N 0.431193 0.893333
292 649 0.429825 0.747253
293 GP2 0.428571 0.910256
294 NA0 0.428571 0.907895
295 GDP 0.428571 0.896104
296 0UM 0.427184 0.702381
297 DCA 0.42623 0.825581
298 ETB 0.42623 0.835294
299 GNH 0.424242 0.884615
300 NAP 0.424 0.92
301 PUA 0.422764 0.8625
302 APU 0.422414 0.871795
303 101 0.422222 0.855263
304 3AD 0.421687 0.808219
305 FA9 0.42069 0.865854
306 TAP 0.420635 0.884615
307 TM1 0.420561 0.755814
308 P5F 0.41958 0.825581
309 0T1 0.419355 0.825581
310 COA 0.419355 0.825581
311 K15 0.419048 0.686047
312 7RP 0.417582 0.902778
313 S8M 0.417476 0.7625
314 NHD 0.416667 0.881579
315 GTP 0.415842 0.896104
316 FCX 0.414062 0.797753
317 F2N 0.413793 0.816092
318 AS 0.413043 0.835443
319 7RA 0.413043 0.931507
320 G1R 0.411765 0.884615
321 SXZ 0.411215 0.714286
322 QQY 0.411111 0.794872
323 ACK 0.411111 0.837838
324 AMX 0.409449 0.835294
325 30N 0.409449 0.755319
326 CAO 0.409449 0.797753
327 J7V 0.409449 0.813953
328 COS 0.409449 0.806818
329 1DG 0.409449 0.897436
330 DG1 0.409449 0.897436
331 NAD BBN 0.408759 0.821429
332 8BR 0.408602 0.883117
333 GNP 0.407767 0.873418
334 GSP 0.407767 0.851852
335 D3Y 0.407767 0.792208
336 G2P 0.407767 0.910256
337 CC5 0.407407 0.819444
338 KB1 0.407407 0.702381
339 N01 0.406504 0.881579
340 CMX 0.40625 0.825581
341 SCO 0.40625 0.825581
342 CMP 0.404255 0.876712
343 2BA 0.404255 0.890411
344 ACO 0.403101 0.797753
345 FAM 0.403101 0.806818
346 NAD CJ3 0.402878 0.793103
347 2VA 0.402062 0.779221
348 3NZ 0.401869 0.78481
349 26A 0.4 0.74359
350 HAX 0.4 0.806818
351 QQX 0.4 0.78481
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GQY; Ligand: ACP; Similar sites found: 83
This union binding pocket(no: 1) in the query (biounit: 1gqy.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CV2 OXL 0.004097 0.44297 1.47368
2 2JLR ANP 0.003523 0.41645 1.99557
3 2NCD ADP 0.0006631 0.48039 2.14286
4 2XZ9 PYR 0.02168 0.40139 2.16049
5 1GXU 2HP 0.03221 0.41311 2.1978
6 1SQ5 ADP 0.0002986 0.47474 2.27273
7 4PPF FLC 0.006421 0.44488 2.28571
8 1JBW ACQ 0.00000006526 0.662 2.57009
9 1JBW TMF 0.000003265 0.58526 2.57009
10 1P7T PYR 0.008935 0.41399 2.73684
11 1D8C GLV 0.008126 0.40366 2.73684
12 4J0Q GDP 0.01439 0.40455 2.77136
13 3U6B GDP 0.01622 0.40198 2.79188
14 1W78 ADP 0.000000004414 0.69549 2.8436
15 1W78 PD8 0.00000002325 0.69549 2.8436
16 2OBM ADP 0.02017 0.40911 2.88184
17 2AWN ADP 0.003857 0.45609 2.88714
18 2VHW NAI 0.02018 0.40767 2.91777
19 3TDC 0EU 0.01511 0.40919 2.94737
20 3ZQ6 ADP ALF 0.01706 0.40067 3.08642
21 4XDA RIB 0.01842 0.40529 3.23625
22 4XDA ADP 0.01842 0.40529 3.23625
23 2QG6 NMN 0.005766 0.42269 3.51759
24 5G41 AP5 0.03339 0.40327 3.58744
25 2W58 ADP 0.01273 0.42292 3.9604
26 1SVK ALF GDP 0.004901 0.42881 3.96601
27 1Q3Q ANP 0.01502 0.40326 4.0146
28 5H56 ADP 0.01138 0.41158 4.10256
29 5H56 TYD 0.01138 0.41158 4.10256
30 1G3Q ADP 0.006059 0.41399 4.21941
31 1Y3A GDP 0.003127 0.42858 4.25532
32 1YOK P6L 0.02275 0.40412 4.29688
33 1GOJ ADP 0.01153 0.4239 4.50704
34 2V5K OXM 0.004573 0.43334 4.52962
35 3IO3 ADP 0.007254 0.40653 4.5977
36 1K97 ASP 0.02034 0.4085 4.61538
37 1K97 CIR 0.02034 0.4085 4.61538
38 3FB4 AP5 0.02502 0.40507 4.62963
39 1ZCB GDP 0.008467 0.41196 4.69613
40 2OG2 MLI 0.001107 0.49661 4.73538
41 3RC3 ANP 0.006223 0.42241 4.84211
42 2VOS ADP 0.0000000001727 0.66549 4.92813
43 4HI0 GDP 0.002812 0.40251 5.52764
44 1NN5 ANP 0.01415 0.40837 5.5814
45 3B9Q MLI 0.002497 0.46881 5.62914
46 2VHJ ADP 0.007484 0.40777 5.74018
47 3W5J GDP 0.01291 0.41915 5.88235
48 4NZ6 DGL 0.01889 0.40564 5.89474
49 2CBZ ATP 0.006397 0.43923 5.90717
50 1SKQ GDP 0.01312 0.40652 5.97701
51 3IIJ ADP 0.004977 0.40074 6.11111
52 1JJ7 ADP 0.006785 0.43801 6.15385
53 2WOJ ADP ALF 0.01288 0.40498 6.21469
54 4XVU ATP 0.01122 0.40319 6.21469
55 1G6H ADP 0.007806 0.43542 6.52632
56 2XT3 ADP 0.002471 0.45613 6.68605
57 5FTB ANP 0.009002 0.40206 6.69746
58 3KO0 TFP 0.002993 0.45645 6.93069
59 1TU3 GNP 0.01638 0.40149 7.59494
60 3NHB ADP 0.01836 0.40749 8.16993
61 4LNP VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.0118 0.40879 8.19672
62 1GOT GDP 0.008499 0.40703 8.21918
63 4K81 GTP 0.01657 0.40126 8.52713
64 3LOO B4P 0.02599 0.40132 8.63158
65 1Y63 ADP 0.007325 0.41441 8.69565
66 4CVN ADP 0.002982 0.44342 8.90052
67 4IOK ADP 0.01209 0.40767 9.26316
68 3LRE ADP 0.01286 0.42163 9.85915
69 3PQC GDP 0.01835 0.40366 10.2564
70 4HSE ADP 0.009547 0.40479 10.5793
71 4XTR ATP 0.01245 0.40111 10.8108
72 2J5V PCA 0.003322 0.46522 11.7166
73 2HFU MEV 0.01849 0.4068 12.0482
74 3TMK T5A 0.0229 0.40186 12.5
75 2RGX AP5 0.01477 0.41817 13.1068
76 2PEZ GGZ 0.01859 0.40393 16.7598
77 2PEZ DAT 0.01859 0.40393 16.7598
78 4BQS ADP 0.01794 0.40415 17.6136
79 2OFW ADX 0.01522 0.41463 22.1154
80 4C12 ADP 0.000000001899 0.77244 22.7368
81 4QDI ATP 0.00000001372 0.62871 24.1525
82 3ZL8 ADP 0.00000007375 0.63372 28.8421
83 3WY9 GDP 0.01179 0.40879 31.25
Pocket No.: 2; Query (leader) PDB : 1GQY; Ligand: ACP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1gqy.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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