Receptor
PDB id Resolution Class Description Source Keywords
2F3R 2.5 Å EC: 2.7.4.8 CRYSTAL STRUCTURE OF E.COLI GUANYLATE KINASE IN COMPLEX WITH ESCHERICHIA COLI TRANSFERASE GMP KINASE GUANYLATE KINASE NUCLEOTIDE ANALOG
Ref.: CRYSTAL STRUCTURES OF GMP KINASE IN COMPLEX WITH GA MONOPHOSPHATE AND AP5G. BIOCHIMIE V. 88 1157 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G5P A:601;
B:602;
Valid;
Valid;
none;
none;
ic50 = 0.5 uM
932.366 C20 H29 N10 O23 P5 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2F3R 2.5 Å EC: 2.7.4.8 CRYSTAL STRUCTURE OF E.COLI GUANYLATE KINASE IN COMPLEX WITH ESCHERICHIA COLI TRANSFERASE GMP KINASE GUANYLATE KINASE NUCLEOTIDE ANALOG
Ref.: CRYSTAL STRUCTURES OF GMP KINASE IN COMPLEX WITH GA MONOPHOSPHATE AND AP5G. BIOCHIMIE V. 88 1157 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2F3R ic50 = 0.5 uM G5P C20 H29 N10 O23 P5 c1nc(c2c(n....
2 2AN9 - GMP C10 H13 N5 O5 c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2F3R ic50 = 0.5 uM G5P C20 H29 N10 O23 P5 c1nc(c2c(n....
2 2AN9 - GMP C10 H13 N5 O5 c1nc2c(n1[....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EX7 - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 1GKY - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
3 2F3R ic50 = 0.5 uM G5P C20 H29 N10 O23 P5 c1nc(c2c(n....
4 2AN9 - GMP C10 H13 N5 O5 c1nc2c(n1[....
5 1LVG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1ZNY - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
7 1ZNX - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
8 1ZNZ - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
9 4QRH Ki = 7 uM 0O2 C10 H18 N5 O20 P5 c1nc2c(n1[....
10 2J41 - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G5P; Similar ligands found: 348
No: Ligand ECFP6 Tc MDL keys Tc
1 G5P 1 1
2 G3A 0.988889 1
3 GP3 0.788889 1
4 GTP 0.755319 0.973684
5 GDP 0.723404 0.973684
6 AP5 0.722222 0.921053
7 B4P 0.722222 0.921053
8 GSP 0.721649 0.925
9 BA3 0.711111 0.921053
10 GNH 0.697917 0.961039
11 GCP 0.693878 0.948718
12 G1R 0.693878 0.961039
13 GTA 0.691589 0.962025
14 5FA 0.691489 0.921053
15 AQP 0.691489 0.921053
16 9GM 0.686869 0.948718
17 GNP 0.686869 0.948718
18 G A A A 0.684211 0.948718
19 A G 0.684211 0.961039
20 HEJ 0.680851 0.921053
21 ATP 0.680851 0.921053
22 U A G G 0.678261 0.961039
23 A2D 0.67033 0.921053
24 5GP 0.670213 0.960526
25 G 0.670213 0.960526
26 GTG 0.663551 0.962025
27 GDC 0.654206 0.961538
28 GKE 0.654206 0.961538
29 GDD 0.654206 0.961538
30 G2R 0.653846 0.936709
31 GMV 0.65 0.948718
32 SAP 0.649485 0.875
33 AGS 0.649485 0.875
34 ADP 0.648936 0.921053
35 AT4 0.642105 0.886076
36 GAV 0.640777 0.936709
37 G2P 0.637255 0.936709
38 GP2 0.636364 0.936709
39 ANP 0.636364 0.897436
40 A4P 0.626087 0.892857
41 AN2 0.625 0.909091
42 Y9Z 0.623853 0.880952
43 APR 0.622449 0.896104
44 AR6 0.622449 0.896104
45 ACQ 0.62 0.897436
46 M33 0.618557 0.884615
47 GFB 0.618182 0.961538
48 GDR 0.618182 0.961538
49 6YZ 0.617647 0.897436
50 GPG 0.616822 0.987013
51 AD9 0.616162 0.897436
52 GKD 0.616071 0.961538
53 UP5 0.614035 0.898734
54 6CK 0.612613 0.9375
55 ACP 0.612245 0.897436
56 CA0 0.602041 0.897436
57 ALF 5GP 0.601942 0.86747
58 JB2 0.60177 0.961538
59 YGP 0.6 0.902439
60 GPD 0.596491 0.925926
61 GDX 0.596491 0.974026
62 A1R 0.59434 0.841463
63 ATF 0.592233 0.886076
64 CAG 0.590164 0.904762
65 T5A 0.588235 0.825581
66 ADX 0.585859 0.811765
67 APC G U 0.585366 0.911392
68 A 0.585106 0.894737
69 AMP 0.585106 0.894737
70 JB3 0.584746 0.949367
71 GDP AF3 0.583333 0.86747
72 25L 0.581818 0.934211
73 50T 0.58 0.884615
74 ADQ 0.579439 0.897436
75 A3R 0.579439 0.841463
76 A22 0.575472 0.934211
77 TPG 0.574803 0.842697
78 PRX 0.574257 0.82716
79 TAT 0.572816 0.886076
80 T99 0.572816 0.886076
81 0O2 0.572727 0.960526
82 ALF GDP 0.568807 0.86747
83 GDP ALF 0.568807 0.86747
84 5AL 0.567308 0.884615
85 ABM 0.56701 0.848101
86 NGD 0.566667 0.987013
87 2MD 0.565574 0.892857
88 4AD 0.564815 0.875
89 APC 0.558824 0.886076
90 SRP 0.556604 0.8625
91 A12 0.555556 0.886076
92 AP2 0.555556 0.886076
93 8QN 0.555556 0.884615
94 9X8 0.554545 0.851852
95 OAD 0.554545 0.897436
96 GMP 0.553191 0.857143
97 MGD 0.552 0.892857
98 4TC 0.55 0.876543
99 SRA 0.546392 0.85
100 G3D 0.546296 0.960526
101 MAP 0.546296 0.875
102 00A 0.545455 0.864198
103 BIS 0.544643 0.864198
104 3OD 0.544643 0.897436
105 OOB 0.541284 0.909091
106 5SV 0.541284 0.788235
107 U2G 0.540984 0.9375
108 FEG 0.540984 0.903614
109 AU1 0.539216 0.897436
110 139 0.536585 0.855422
111 ZGP 0.536585 0.892857
112 G4P 0.536364 0.960526
113 PAJ 0.536364 0.843373
114 AMO 0.536364 0.886076
115 WAQ 0.535714 0.841463
116 PR8 0.535714 0.811765
117 LAD 0.535714 0.821429
118 G G 0.534483 0.974026
119 4BW 0.534483 0.947368
120 1YD 0.534483 0.947368
121 CG2 0.532258 0.9375
122 DLL 0.531532 0.909091
123 1ZZ 0.530973 0.802326
124 A G U 0.528986 0.91358
125 GH3 0.527273 0.948052
126 25A 0.527273 0.921053
127 3UK 0.526786 0.922078
128 GDP 7MG 0.525424 0.936709
129 UPA 0.52459 0.8875
130 7D4 0.524272 0.8375
131 RBY 0.52381 0.8625
132 ADV 0.52381 0.8625
133 ADP PO3 0.52381 0.87013
134 PGD 0.523077 0.925926
135 MD1 0.523077 0.892857
136 B5V 0.522124 0.910256
137 9SN 0.521739 0.876543
138 4UV 0.521368 0.875
139 NXX 0.520661 0.910256
140 DND 0.520661 0.910256
141 AHX 0.517857 0.853659
142 ME8 0.517544 0.802326
143 PTJ 0.517544 0.853659
144 TXA 0.517544 0.886076
145 NB8 0.517544 0.853659
146 B5Y 0.517241 0.898734
147 TXE 0.516393 0.8875
148 FE9 0.515385 0.778947
149 4UU 0.512605 0.875
150 AFH 0.512605 0.843373
151 A G U U 0.51049 0.91358
152 ITT 0.509615 0.87013
153 DGT 0.509091 0.9
154 DQV 0.508333 0.934211
155 4UW 0.508197 0.843373
156 TXD 0.508197 0.8875
157 3GP 0.504854 0.922078
158 ALF ADP 0.504587 0.807229
159 ADP ALF 0.504587 0.807229
160 FYA 0.504348 0.860759
161 B5M 0.504274 0.898734
162 YAP 0.504274 0.875
163 FA5 0.504274 0.886076
164 OMR 0.504065 0.813953
165 DBG 0.503759 0.974359
166 G1R G1R 0.503759 0.949367
167 G4M 0.5 0.904762
168 GAP 0.5 0.85
169 YLP 0.5 0.784091
170 SON 0.5 0.886076
171 48N 0.5 0.9
172 VO4 ADP 0.5 0.860759
173 ADP VO4 0.5 0.860759
174 6V0 0.495935 0.876543
175 NAX 0.495935 0.855422
176 NAI 0.495935 0.8875
177 JBT 0.494186 0.8
178 F2R 0.492188 0.891566
179 DAL AMP 0.491071 0.860759
180 HFD 0.490741 0.875
181 LMS 0.49 0.770115
182 ADJ 0.488189 0.813953
183 AP0 0.488 0.853659
184 YLC 0.488 0.802326
185 YLB 0.488 0.784091
186 XAH 0.487395 0.802326
187 9ZD 0.486726 0.864198
188 9ZA 0.486726 0.864198
189 6G0 0.486486 0.936709
190 2A5 0.485981 0.85
191 7D3 0.485437 0.8375
192 G1G 0.484848 0.95
193 CNA 0.484375 0.910256
194 4UR 0.484127 0.947368
195 ATR 0.481481 0.894737
196 PAP 0.481481 0.907895
197 TYM 0.48 0.886076
198 LAQ 0.479675 0.802326
199 1YC 0.479339 0.921053
200 GPX 0.478261 0.922078
201 MGP 0.477477 0.936709
202 NAD 0.476923 0.909091
203 YLA 0.476562 0.784091
204 2GP 0.47619 0.935065
205 GA7 0.47541 0.8625
206 GCP G 0.474576 0.897436
207 ADP BMA 0.474138 0.873418
208 AYB 0.472868 0.775281
209 3AT 0.472727 0.896104
210 DGI 0.472727 0.9
211 A A 0.470085 0.896104
212 A3D 0.469697 0.897436
213 A2R 0.469027 0.909091
214 IOT 0.46875 0.858824
215 IDP 0.46789 0.947368
216 JB6 0.466102 0.841463
217 AOC 0.466019 0.759494
218 COD 0.465649 0.777778
219 5AS 0.462264 0.728261
220 MYR AMP 0.462185 0.781609
221 BT5 0.462121 0.795455
222 YLY 0.459259 0.775281
223 80F 0.458647 0.825581
224 FDA 0.458333 0.83908
225 XYA 0.457447 0.779221
226 RAB 0.457447 0.779221
227 ADN 0.457447 0.779221
228 BGO 0.457364 0.949367
229 AKW 0.457364 0.914634
230 PGD O 0.456522 0.852273
231 7C5 0.455285 0.896104
232 U A 0.455224 0.8875
233 6FA 0.455172 0.891566
234 BTX 0.454545 0.804598
235 ATP A A A 0.454545 0.883117
236 4TA 0.454545 0.793103
237 EAD 0.453237 0.855422
238 AR6 AR6 0.451613 0.871795
239 ARG AMP 0.451613 0.857143
240 R5I 0.451327 0.922078
241 R7I 0.451327 0.922078
242 N0B 0.449275 0.804598
243 ZID 0.449275 0.922078
244 FAD 0.44898 0.902439
245 FAS 0.44898 0.902439
246 M24 0.448529 0.855422
247 5N5 0.447917 0.75641
248 TYR AMP 0.447154 0.851852
249 GGM 0.44697 0.925926
250 DTP 0.446429 0.8375
251 7D5 0.445545 0.8125
252 P1G 0.445455 0.85
253 NAE 0.445255 0.898734
254 EP4 0.444444 0.698795
255 AHZ 0.444444 0.802326
256 FAY 0.443709 0.91358
257 5CD 0.443299 0.74359
258 A4D 0.443299 0.75641
259 6AD 0.442478 0.843373
260 NAQ 0.442029 0.876543
261 ARU 0.440678 0.8
262 P1H 0.440559 0.835294
263 P2G 0.440367 0.860759
264 7MD 0.44 0.823529
265 TSB 0.439655 0.784091
266 8X1 0.439655 0.723404
267 A3P 0.439252 0.894737
268 SFD 0.439189 0.778947
269 G5A 0.4375 0.747253
270 NA7 0.436975 0.886076
271 3AM 0.436893 0.857143
272 TAD 0.436508 0.843373
273 AMP DBH 0.435484 0.873418
274 SSA 0.434783 0.766667
275 AF3 ADP 3PG 0.434109 0.8
276 DDS 0.433628 0.8125
277 P5A 0.433333 0.715789
278 AMP NAD 0.432836 0.884615
279 G U 0.431818 0.901235
280 RFL 0.431373 0.870588
281 DGP 0.431193 0.8875
282 DG 0.431193 0.8875
283 VMS 0.431034 0.755556
284 54H 0.431034 0.755556
285 PPS 0.429825 0.811765
286 FNK 0.427632 0.811111
287 3DH 0.427184 0.716049
288 GPC 0.426471 0.880952
289 128 0.426357 0.784091
290 A5A 0.426087 0.772727
291 AV2 0.426087 0.848101
292 A2P 0.425926 0.881579
293 MAO 0.425926 0.707865
294 M2T 0.425743 0.682353
295 DTA 0.425743 0.75
296 Z5A 0.425532 0.786517
297 G C 0.425373 0.901235
298 ODP 0.425373 0.936709
299 NDC 0.424658 0.876543
300 FB0 0.424658 0.771739
301 AVV 0.423729 0.831325
302 NAJ PZO 0.423358 0.831325
303 IMP 0.422018 0.934211
304 MTA 0.421569 0.716049
305 V3L 0.421053 0.896104
306 NDE 0.42069 0.935065
307 NSS 0.420168 0.766667
308 7MC 0.419847 0.804598
309 7DT 0.419643 0.907895
310 RGT 0.419355 0.910256
311 DZD 0.419118 0.865854
312 52H 0.418803 0.747253
313 LPA AMP 0.418605 0.781609
314 9K8 0.418033 0.723404
315 PUA 0.417266 0.865854
316 NVA LMS 0.416667 0.723404
317 APU 0.416667 0.875
318 5CA 0.415254 0.766667
319 53H 0.415254 0.747253
320 6RE 0.415094 0.768293
321 P5F 0.415094 0.872093
322 NJP 0.414815 0.923077
323 LEU LMS 0.413223 0.723404
324 G2Q 0.413223 0.936709
325 DAT 0.410714 0.8375
326 DSZ 0.408333 0.766667
327 LSS 0.408333 0.731183
328 01G 0.408 0.903614
329 A3N 0.407407 0.728395
330 IMO 0.407407 0.857143
331 J7C 0.407407 0.777778
332 A U 0.406015 0.851852
333 ZAS 0.40566 0.731707
334 G7M 0.405405 0.924051
335 S4M 0.40367 0.623656
336 GJV 0.40367 0.759036
337 SA8 0.403509 0.678161
338 OVE 0.401869 0.8375
339 MHZ 0.401786 0.652174
340 SGP 0.401786 0.807229
341 0WD 0.40146 0.9
342 NAJ PYZ 0.401408 0.793103
343 F2N 0.401235 0.820225
344 35G 0.4 0.934211
345 C2E 0.4 0.947368
346 2AM 0.4 0.87013
347 J1A 0.4 0.75
348 PCG 0.4 0.934211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2F3R; Ligand: G5P; 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: 2f3r.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2F3R; Ligand: G5P; 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: 2f3r.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2F3R; Ligand: G5P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2f3r.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2F3R; Ligand: G5P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2f3r.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2F3R; Ligand: G5P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2f3r.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2F3R; Ligand: G5P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2f3r.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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