Receptor
PDB id Resolution Class Description Source Keywords
3R7F 2.1 Å EC: 2.1.3.2 CRYSTAL STRUCTURE OF CP-BOUND ASPARTATE TRANSCARBAMOYLASE FR BACILLUS SUBTILIS BACILLUS SUBTILIS ASPARTATE TRANSCARBAMOYLASE CARBAMOYL PHOSPHATE TRANSFERASCATALYTIC CYCLE
Ref.: CRYSTALLOGRAPHIC SNAPSHOTS OF THE COMPLETE CATALYTI OF THE UNREGULATED ASPARTATE TRANSCARBAMOYLASE FROM SUBTILIS. J.MOL.BIOL. V. 411 190 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CP A:802;
B:308;
B:802;
C:802;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
141.02 C H4 N O5 P C(=O)...
PO4 A:305;
A:306;
A:307;
A:308;
A:309;
A:310;
B:305;
B:306;
B:307;
C:305;
C:306;
C:307;
C:308;
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;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R7F 2.1 Å EC: 2.1.3.2 CRYSTAL STRUCTURE OF CP-BOUND ASPARTATE TRANSCARBAMOYLASE FR BACILLUS SUBTILIS BACILLUS SUBTILIS ASPARTATE TRANSCARBAMOYLASE CARBAMOYL PHOSPHATE TRANSFERASCATALYTIC CYCLE
Ref.: CRYSTALLOGRAPHIC SNAPSHOTS OF THE COMPLETE CATALYTI OF THE UNREGULATED ASPARTATE TRANSCARBAMOYLASE FROM SUBTILIS. J.MOL.BIOL. V. 411 190 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3R7F - CP C H4 N O5 P C(=O)(N)OP....
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 3R7F - CP C H4 N O5 P C(=O)(N)OP....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5G1N Kd = 1.4 uM PAL C6 H10 N O8 P C([C@@H](C....
2 1ML4 - PAL C6 H10 N O8 P C([C@@H](C....
3 3R7F - CP C H4 N O5 P C(=O)(N)OP....
4 1EKX - PAL C6 H10 N O8 P C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CP; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CP 1 1
2 UVW 0.52381 0.638889
3 PCT 0.409091 0.731707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R7F; Ligand: CP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3r7f.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3R7F; Ligand: CP; Similar sites found: 264
This union binding pocket(no: 2) in the query (biounit: 3r7f.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1EK0 GNP 0.02951 0.40588 None
2 1JJ7 ADP 0.003686 0.40531 0.769231
3 2ZR9 DTP 0.004835 0.42973 0.986842
4 1RRC ADP 0.005397 0.40899 0.996678
5 1CR1 TTP 0.003384 0.45015 1.01351
6 1KMQ GNP 0.0135 0.42171 1.08696
7 2GCO GNP 0.01123 0.41946 1.49254
8 2GCN GDP 0.01889 0.41276 1.49254
9 1SVM ATP 0.009757 0.4531 1.64474
10 4RD0 GDP 0.01081 0.4256 1.64474
11 1RM4 NDP 0.0243 0.41341 1.64474
12 1PUJ GNP 0.003753 0.44204 1.77305
13 3QKT ANP 0.01889 0.41646 1.97368
14 2QEN ADP 0.01968 0.40673 1.97368
15 2IVD FAD 0.04925 0.40653 1.97368
16 5U5G NAP 0.02331 0.41694 2.0339
17 1R0X ATP 0.01458 0.4046 2.0979
18 1NJR XYL 0.02804 0.41136 2.11268
19 1E2K TMC 0.03484 0.41623 2.30263
20 1XKV ATP 0.01583 0.40825 2.30263
21 5GJC ATP 0.00345 0.40359 2.30263
22 2PTZ PAH 0.02178 0.40131 2.30263
23 5CK5 GDP 0.01684 0.40017 2.30263
24 1VG8 GNP 0.02839 0.40917 2.41546
25 1D2N ANP 0.0263 0.40294 2.57353
26 4PPF FLC 0.0004861 0.47483 2.63158
27 5LTJ ADP 0.003412 0.4395 2.63158
28 1YTM ATP 0.005687 0.4385 2.63158
29 2C78 GNP 0.01011 0.42705 2.63158
30 2C77 GNP 0.01222 0.42123 2.63158
31 4AG5 ADP 0.005086 0.41954 2.63158
32 3DC4 ADP 0.007043 0.41571 2.63158
33 1IBR GNP 0.02199 0.41525 2.63158
34 2C29 NAP 0.02425 0.41489 2.63158
35 2BVN GNP 0.01466 0.41148 2.63158
36 4L2H AR6 AR6 0.04492 0.40586 2.63158
37 1X6V ADP 0.04118 0.40348 2.63158
38 1FNN ADP 0.02898 0.40058 2.63158
39 1G2N EPH 0.009398 0.43172 2.65152
40 2B8T THM 0.02106 0.40946 2.69058
41 4NON GDP 0.02511 0.4128 2.69231
42 2Y8E GNP 0.0312 0.40467 2.7933
43 2FFQ GSP 0.03835 0.40193 2.92398
44 2IXE ATP 0.01005 0.4257 2.95203
45 4PFO ADP 0.005053 0.44853 2.96053
46 2B4R NAD 0.009879 0.43801 2.96053
47 1XP8 AGS 0.003623 0.43362 2.96053
48 2JLR ANP 0.005498 0.43205 2.96053
49 2B4R AES 0.01552 0.42643 2.96053
50 5I0H ADP BEF 0.01243 0.42029 2.96053
51 2WHX ADP 0.006137 0.41487 2.96053
52 1SVK ALF GDP 0.03265 0.40914 2.96053
53 2NCD ADP 0.009839 0.40656 2.96053
54 1K3T BRZ 0.0402 0.4065 2.96053
55 3LRE ADP 0.0044 0.40236 2.96053
56 5X40 ACP 0.007386 0.43446 3.08219
57 3CIF NAD 0.004883 0.45234 3.28947
58 4R1S NAP 0.007521 0.4407 3.28947
59 3CIF G3H 0.01163 0.43942 3.28947
60 1J0X NAD 0.01946 0.43399 3.28947
61 3H9E NAD 0.01633 0.42235 3.28947
62 1DSS NAD 0.01687 0.41986 3.28947
63 1KSH GDP 0.01912 0.41047 3.28947
64 2XTZ GSP 0.02453 0.41045 3.28947
65 4PVD NDP 0.03322 0.40577 3.28947
66 4YMU ATP 0.0004976 0.44415 3.33333
67 3E5H GNP 0.03201 0.4052 3.37079
68 1G6H ADP 0.003817 0.40452 3.50195
69 4V0K GDP 0.02567 0.40895 3.5503
70 1NVM NAD 0.01691 0.42649 3.61842
71 4ZKD GDP 0.02049 0.41628 3.61842
72 1YQT ADP 0.0077 0.41094 3.61842
73 1GOJ ADP 0.01401 0.40463 3.61842
74 3DOE GTP 0.02586 0.40666 3.63636
75 1XNG DND 0.03677 0.40212 3.73134
76 2R40 EPH 0.0219 0.41726 3.7594
77 1B0U ATP 0.009888 0.41942 3.81679
78 2OFW ADX 0.02695 0.42105 3.84615
79 3FYH ADP 0.008089 0.43438 3.94737
80 1XMV ADP 0.004587 0.43303 3.94737
81 3ZFD ANP 0.007223 0.42487 3.94737
82 1AZT GSP 0.01589 0.42481 3.94737
83 4JNA FAD 0.03757 0.41788 3.94737
84 2AWN ADP 0.001202 0.41385 3.94737
85 2XAU ADP 0.01561 0.40862 3.94737
86 3EWA ANP 0.01207 0.40743 3.94737
87 1G41 ADP 0.02261 0.40035 3.94737
88 2EW1 GNP 0.02159 0.41082 3.9801
89 1WUR 8DG 0.02996 0.40382 4.09091
90 3B5J 12D 0.008493 0.41096 4.11523
91 3REF GDP 0.01554 0.41701 4.12371
92 3RAB GNP 0.03251 0.40444 4.14201
93 3B1J NAD 0.007987 0.44146 4.27632
94 3B20 NAD 0.01412 0.4225 4.27632
95 4TMZ GSP 0.01259 0.42245 4.27632
96 2D2I NAP 0.01901 0.41604 4.27632
97 4NCN GTP 0.01788 0.41418 4.27632
98 1ZC3 GNP 0.0237 0.41103 4.42478
99 4XOI GTP 0.02798 0.40668 4.44444
100 4U5X GNP 0.01378 0.41625 4.49438
101 3UIE ANP 0.0152 0.40833 4.5
102 1XTQ GDP 0.01701 0.41635 4.51977
103 4D0G GTP 0.026 0.40506 4.57143
104 3TNF GNP 0.02869 0.40956 4.5977
105 1OXV ANP 0.00599 0.42202 4.60526
106 3RLF ANP 0.01486 0.41951 4.60526
107 1WA5 GTP 0.03001 0.41173 4.60526
108 4I3V NAD 0.03644 0.40809 4.60526
109 1F9V ADP 0.01278 0.40097 4.60526
110 1UJ2 C5P 0.03225 0.40627 4.7619
111 3QV1 NAD 0.02729 0.40798 4.87805
112 3NHB ADP 0.01083 0.40421 4.90196
113 2GDJ ANP 0.004203 0.43113 4.92424
114 1GAD NAD 0.01112 0.43091 4.93421
115 2VYN NAD 0.01345 0.42932 4.93421
116 2VF7 ADP 0.02 0.40107 4.93421
117 3BOS CDP 0.017 0.40184 4.95868
118 1F6B GDP 0.014 0.40868 5.05051
119 1B7T ADP 0.01985 0.40302 5.12821
120 4M9Q GNP 0.01654 0.41585 5.28634
121 1Z08 GNP 0.0218 0.41476 5.29412
122 4HDO GNP 0.01411 0.42506 5.38922
123 1N62 MCN 0.04127 0.4114 5.42169
124 1A8R GTP 0.0246 0.40548 5.42986
125 3AQ4 GDP 0.01851 0.40217 5.43478
126 1MR3 G3D 0.01871 0.40208 5.52486
127 1P72 ADP 0.01708 0.42671 5.59211
128 4ZG4 VO4 ADP 0.01424 0.42103 5.59211
129 2ODE ALF GDP 0.02855 0.41108 5.67376
130 1M7G ADP 0.02658 0.41363 5.6872
131 1M7G ADX 0.0454 0.40285 5.6872
132 1KK8 BEF ADP 0.02488 0.40209 5.7554
133 4KVG GTP 0.01729 0.4189 5.76923
134 1DAK DPU 0.01278 0.4437 5.80357
135 2BME GNP 0.01823 0.41746 5.91398
136 1YVD GNP 0.02012 0.41508 5.91716
137 3V1Y NAD 0.003679 0.4559 5.92105
138 1TAD GDP 0.01717 0.42389 5.92105
139 3ZQ6 ADP ALF 0.03386 0.40264 5.92105
140 4HI0 GDP 0.02477 0.40547 6.03774
141 2VB6 ADP BEF 0.01437 0.42111 6.04027
142 2QTV GNP 0.02077 0.41355 6.25
143 1R6U TYM 0.03747 0.40075 6.25
144 1M2O GNP 0.03116 0.40541 6.31579
145 1GWN GTP 0.008468 0.42821 6.34146
146 3KTA AP5 0.01107 0.41772 6.35838
147 1XEX ATP 0.008036 0.43591 6.39535
148 1Z0K GTP 0.02039 0.41164 6.39535
149 2FH5 GTP 0.01026 0.42447 6.48649
150 4U00 ADP 0.002486 0.41304 6.55738
151 3CMC NAD 0.03663 0.43274 6.57895
152 1DJN FMN 0.03569 0.40234 6.57895
153 5H56 ADP 0.04521 0.40256 6.66667
154 5H56 TYD 0.04521 0.40256 6.66667
155 4DID GDP 0.01525 0.40658 6.73575
156 1A4R GDP 0.002603 0.45293 6.80628
157 1A4R GNH 0.006675 0.43019 6.80628
158 4ITR GDP 0.02339 0.40492 6.80628
159 2ZMF CMP 0.02083 0.40454 6.87831
160 2AL2 PEP 0.0139 0.40759 6.88073
161 5SZH GNP 0.02522 0.41169 6.89655
162 1ZUI SKM 0.03048 0.41594 7.14286
163 1V8K ANP 0.009124 0.41549 7.23684
164 1OS1 ATP 0.02699 0.41256 7.23684
165 1OS1 PYR 0.02843 0.41256 7.23684
166 3BEO UD1 0.04296 0.40262 7.23684
167 1RYH GNP 0.01221 0.4127 7.38916
168 4GOJ GNP 0.0157 0.41703 7.5
169 4BAS GNP 0.01765 0.41392 7.53769
170 3GJX GTP 0.02499 0.41212 7.56579
171 2QQ0 TMP 0.01396 0.43017 7.6087
172 2QQ0 ANP 0.01788 0.42593 7.6087
173 2QQ0 THM 0.0174 0.42421 7.6087
174 4P32 ADP 0.009301 0.42966 7.63052
175 1NF3 GNP 0.008963 0.43481 7.8125
176 3CX8 GSP 0.03131 0.40843 7.88177
177 2WMO GTP 0.01337 0.411 7.89474
178 2B8W ALF 5GP 0.02945 0.40529 7.92683
179 3B9Q MLI 0.01339 0.4073 7.94702
180 2F9L GDP 0.02367 0.40839 8.0402
181 3TKL GTP 0.02605 0.40812 8.16327
182 5WDR GNP 0.01039 0.43252 8.18713
183 1NRJ GTP 0.009243 0.42651 8.22785
184 3WYF GTP 0.02071 0.41797 8.40336
185 1U3G THF 0.03199 0.40099 8.46561
186 1F2U ATP 0.02625 0.41141 8.72483
187 3T12 GDP ALF 0.01155 0.42324 8.82353
188 2PD4 DCN 0.02799 0.41994 9.09091
189 3NKV GNP 0.03381 0.40342 9.14286
190 1YRB GDP 0.01552 0.40981 9.16031
191 2W2X GSP 0.00596 0.43686 9.18919
192 2C5L GTP 0.01386 0.42569 9.24856
193 4K81 GTP 0.01287 0.42738 9.35672
194 3M1I GTP 0.02323 0.41384 9.42408
195 1NVV GNP 0.01122 0.43049 9.63855
196 3DDC GNP 0.01263 0.42779 9.63855
197 1NVU GTP 0.02931 0.40827 9.63855
198 1UAD GNP 0.01214 0.42733 9.71429
199 4KAX GTP 0.01827 0.41354 10.0592
200 2WIC GNP 0.02092 0.4 10.1124
201 1U8Z GDP 0.0237 0.40919 10.119
202 1TU3 GNP 0.03084 0.40544 10.1266
203 1O3Y GTP 0.0169 0.41675 10.241
204 2J59 GTP 0.02861 0.40436 10.241
205 2W83 GTP 0.02019 0.4127 10.3896
206 3WYG GTP 0.01774 0.42185 10.5263
207 1UPT GTP 0.01469 0.41864 10.5263
208 4A1O JLN 0.035 0.40039 10.5263
209 2D7C GTP 0.03146 0.40629 10.7784
210 2NTK IMP 0.005991 0.43089 10.8108
211 2CK3 ADP 0.0106 0.42514 11.1842
212 1W0J ADP BEF 0.01287 0.41811 11.1842
213 2CK3 ANP 0.01561 0.41351 11.1842
214 2FJU GSP 0.01978 0.40993 11.236
215 4KFU ACP 0.009654 0.40659 11.3208
216 1L2T ATP 0.01231 0.42578 11.4894
217 1FFU CDP 0.02343 0.42678 11.6564
218 1YZG GDP 0.01994 0.4008 11.7318
219 4LX0 BEF GDP 0.02311 0.41365 11.8644
220 5UWP GNP 0.02262 0.41596 11.8881
221 5UWI GNP 0.02174 0.41551 11.8881
222 5UWR GNP 0.02303 0.41409 11.8881
223 1OIX GDP 0.01982 0.41632 12.0419
224 4LHW GNP 0.03281 0.40427 12.069
225 2VOH CIT 0.01509 0.40698 12.1019
226 4HAT GNP 0.02514 0.4134 12.1429
227 2HV8 GTP 0.03679 0.4009 12.2093
228 4WZA ADP 0.0283 0.43646 12.3188
229 4WZA ACP 0.0283 0.43646 12.3188
230 2A5F GTP 0.01741 0.41771 12.4352
231 3VMF GTP 0.01856 0.41765 12.8289
232 3WXM GTP 0.02455 0.41155 12.8289
233 1CF2 NAP 0.03131 0.407 12.8289
234 4YLG GDP 0.004858 0.43809 13.2948
235 3BC1 GNP 0.02886 0.40724 13.5593
236 4HUT ATP 0.004676 0.45518 13.6126
237 1Z06 GNP 0.02269 0.41082 13.7566
238 1IHU ADP 0.01956 0.4141 14.1447
239 1IHU AF3 0.01929 0.41288 14.1447
240 2X77 GDP 0.01906 0.40113 14.2857
241 1NJF AGS 0.02576 0.40576 14.4
242 2OZE AGS 0.01253 0.41706 14.4295
243 1S8F GDP 0.02681 0.41146 14.6893
244 4HDQ GNP 0.0261 0.4102 15.3846
245 3QF7 ANP 0.006787 0.43272 16
246 1E96 GTP 0.008222 0.43662 16.7488
247 2BIF ANP 0.0371 0.41004 17.4342
248 1WF3 GNP 0.01351 0.42622 17.608
249 1Z0J GTP 0.02323 0.41299 17.6471
250 2J0V GDP 0.01303 0.40983 18.8679
251 1W4R TTP 0.03593 0.40271 18.9744
252 5EE5 GTP 0.01415 0.41941 19.883
253 1R4A GNP 0.02424 0.40984 20
254 1GOT GDP 0.01952 0.41231 20.5479
255 5UWT GNP 0.02326 0.41389 21.7391
256 2OM2 GDP 0.01909 0.4109 25
257 1DUV PSQ 0.000000002378 0.55612 26.9737
258 3MJH GTP 0.03422 0.40267 29.4118
259 3ZS9 ADP ALF 0.02434 0.40989 39.4737
260 4A8H PUW 0.00000002262 0.71667 42.4342
261 4A8T PAO 0.00000002611 0.70973 42.4342
262 2I6U CP 0.000000005022 0.71882 43.9739
263 1OTH PAO 0.00000002596 0.71535 44.4079
264 3L02 CP 0.0000001558 0.67486 44.4079
Pocket No.: 3; Query (leader) PDB : 3R7F; Ligand: CP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3r7f.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3R7F; Ligand: CP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3r7f.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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