Receptor
PDB id Resolution Class Description Source Keywords
1QPG 2.4 Å EC: 2.7.2.3 3-PHOSPHOGLYCERATE KINASE, MUTATION R65Q SACCHAROMYCES CEREVISIAE PHOSPHOTRANSFERASE (CARBOXYL ACCEPTOR) KINASE ACETYLATIONGLYCOLYSIS
Ref.: STRUCTURE OF THE R65Q MUTANT OF YEAST 3-PHOSPHOGLYC KINASE COMPLEXED WITH MG-AMP-PNP AND 3-PHOSPHO-D-GL BIOCHEMISTRY V. 35 4118 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3PG A:451;
Valid;
none;
submit data
186.057 C3 H7 O7 P C([C@...
MAP A:450;
Valid;
none;
submit data
529.493 C10 H16 Mg N6 O12 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QPG 2.4 Å EC: 2.7.2.3 3-PHOSPHOGLYCERATE KINASE, MUTATION R65Q SACCHAROMYCES CEREVISIAE PHOSPHOTRANSFERASE (CARBOXYL ACCEPTOR) KINASE ACETYLATIONGLYCOLYSIS
Ref.: STRUCTURE OF THE R65Q MUTANT OF YEAST 3-PHOSPHOGLYC KINASE COMPLEXED WITH MG-AMP-PNP AND 3-PHOSPHO-D-GL BIOCHEMISTRY V. 35 4118 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1QPG - MAP C10 H16 Mg N6 O12 P3 c1nc(c2c(n....
2 3PGK - 3PG C3 H7 O7 P C([C@H](C(....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QPG - MAP C10 H16 Mg N6 O12 P3 c1nc(c2c(n....
2 3PGK - 3PG C3 H7 O7 P C([C@H](C(....
3 5O7D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 2WZC - ALF ADP 3PG n/a n/a
5 5M3U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
9 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
10 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
12 5M1R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
17 5MXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 2WZD - AF3 ADP 3PG n/a n/a
20 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
21 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
22 2YBE - LA8 ALF 3PG n/a n/a
23 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
24 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
25 5M6Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 13PK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 16PK - BIS C15 H22 F4 N5 O12 P3 c1nc(c2c(n....
3 1QPG - MAP C10 H16 Mg N6 O12 P3 c1nc(c2c(n....
4 3PGK - 3PG C3 H7 O7 P C([C@H](C(....
5 2CUN - 3PG C3 H7 O7 P C([C@H](C(....
6 5O7D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2WZC - ALF ADP 3PG n/a n/a
8 5M3U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
12 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
13 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
15 5M1R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
20 5MXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
22 2WZD - AF3 ADP 3PG n/a n/a
23 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
24 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
25 2YBE - LA8 ALF 3PG n/a n/a
26 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
27 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
28 5M6Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
30 6HXE - 3PG C3 H7 O7 P C([C@H](C(....
31 1VPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
32 1PHP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 3ZLB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3PG; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 3PG 1 1
2 DER 0.575758 0.941176
3 DEZ 0.575758 0.941176
4 SEP 0.515152 0.74359
5 4TP 0.5 0.780488
6 PA5 0.486486 0.941176
7 R10 0.486486 0.941176
8 DG2 0.485714 0.909091
9 6PG 0.461538 0.941176
10 LG6 0.461538 0.941176
11 HG3 0.451613 0.9375
12 G3P 0.4375 0.852941
13 1GP 0.4375 0.852941
14 PGA 0.433333 0.90625
15 DXP 0.432432 0.911765
16 GOS 0.424242 0.857143
17 M2P 0.424242 0.857143
18 G3H 0.411765 0.9375
19 5RP 0.410256 0.837838
20 5SP 0.410256 0.837838
21 HMS 0.410256 0.837838
22 D5X 0.410256 0.941176
23 PEQ 0.40625 0.727273
24 0V5 0.40625 0.727273
25 XBP 0.4 0.885714
26 RUB 0.4 0.885714
27 RES 0.4 0.659574
Ligand no: 2; Ligand: MAP; Similar ligands found: 310
No: Ligand ECFP6 Tc MDL keys Tc
1 MAP 1 1
2 ANP 0.752941 0.972973
3 AU1 0.73494 0.972973
4 A 0.679012 0.918919
5 AMP 0.679012 0.918919
6 A2D 0.674699 0.92
7 AP5 0.670588 0.92
8 B4P 0.670588 0.92
9 ADP 0.670588 0.945946
10 BA3 0.658824 0.92
11 M33 0.655172 0.907895
12 ABM 0.654762 0.87013
13 45A 0.654762 0.87013
14 HEJ 0.647727 0.945946
15 ATP 0.647727 0.945946
16 AT4 0.643678 0.909091
17 AN2 0.643678 0.959459
18 APC 0.640449 0.909091
19 APR 0.640449 0.92
20 AQP 0.640449 0.945946
21 AR6 0.640449 0.92
22 5FA 0.640449 0.945946
23 AP2 0.639535 0.909091
24 A12 0.639535 0.909091
25 ADX 0.636364 0.831325
26 SRA 0.630952 0.871795
27 ACP 0.629214 0.921053
28 ADP MG 0.625 0.893333
29 TAT 0.619565 0.909091
30 ACQ 0.619565 0.921053
31 T99 0.619565 0.909091
32 CA0 0.617977 0.896104
33 ADV 0.615385 0.884615
34 RBY 0.615385 0.884615
35 AD9 0.615385 0.946667
36 SAP 0.615385 0.897436
37 AGS 0.615385 0.897436
38 KG4 0.611111 0.896104
39 50T 0.611111 0.933333
40 ATF 0.606383 0.909091
41 PRX 0.604396 0.848101
42 6YZ 0.6 0.921053
43 ADP PO3 0.597826 0.893333
44 APC MG 0.597826 0.87013
45 ATP MG 0.597826 0.893333
46 SRP 0.583333 0.860759
47 9ZA 0.581633 0.886076
48 9ZD 0.581633 0.886076
49 9X8 0.58 0.873418
50 5AL 0.578947 0.883117
51 8LE 0.578947 0.85
52 HQG 0.57732 0.933333
53 A1R 0.575758 0.8625
54 ALF ADP 0.572917 0.85
55 ADP ALF 0.572917 0.85
56 SON 0.571429 0.884615
57 A22 0.571429 0.933333
58 3OD 0.568627 0.896104
59 GAP 0.568421 0.848101
60 ADP VO4 0.56701 0.907895
61 VO4 ADP 0.56701 0.907895
62 8LH 0.56701 0.860759
63 5SV 0.565657 0.807229
64 OAD 0.564356 0.896104
65 LMS 0.563218 0.809524
66 ADQ 0.56 0.896104
67 AMO 0.56 0.884615
68 A3R 0.56 0.8625
69 8LQ 0.555556 0.860759
70 AHX 0.554455 0.875
71 DLL 0.554455 0.883117
72 NB8 0.553398 0.875
73 BIS 0.553398 0.886076
74 25A 0.55 0.92
75 OOB 0.55 0.883117
76 OZV 0.55 0.92
77 8QN 0.55 0.883117
78 5CD 0.548781 0.763158
79 25L 0.548077 0.933333
80 G5P 0.546296 0.875
81 4AD 0.544554 0.873418
82 PAJ 0.544554 0.841463
83 LAD 0.543689 0.819277
84 5AS 0.543478 0.764045
85 GTA 0.541284 0.843373
86 DAL AMP 0.54 0.858974
87 00A 0.539216 0.839506
88 TXA 0.538462 0.884615
89 ME8 0.538462 0.8
90 1ZZ 0.538462 0.8
91 YAP 0.537736 0.85
92 G3A 0.537037 0.875
93 3UK 0.533981 0.871795
94 ADP BMA 0.533981 0.871795
95 AOC 0.533333 0.779221
96 4UU 0.53211 0.85
97 XYA 0.530864 0.8
98 ADN 0.530864 0.8
99 RAB 0.530864 0.8
100 PR8 0.528846 0.809524
101 B5V 0.528846 0.860759
102 WAQ 0.528846 0.839506
103 4UV 0.527778 0.85
104 FYA 0.52381 0.858974
105 PTJ 0.52381 0.851852
106 FA5 0.523364 0.860759
107 MYR AMP 0.518868 0.77907
108 XAH 0.518519 0.821429
109 5N5 0.518072 0.776316
110 PAP 0.515464 0.932432
111 A A 0.514286 0.894737
112 9SN 0.514019 0.829268
113 TYR AMP 0.513761 0.82716
114 AMP DBH 0.513761 0.848101
115 UP5 0.513274 0.873418
116 A4D 0.511905 0.776316
117 H1Q 0.510417 0.881579
118 G5A 0.510204 0.764045
119 A5A 0.51 0.790698
120 JB6 0.509434 0.839506
121 ATP A 0.509259 0.881579
122 ATP A A A 0.509259 0.881579
123 B5M 0.509259 0.85
124 B5Y 0.509259 0.85
125 3DH 0.505618 0.734177
126 7MD 0.504505 0.843373
127 AFH 0.504505 0.841463
128 GA7 0.504505 0.860759
129 YLP 0.504425 0.781609
130 AP0 0.504348 0.851852
131 3AM 0.5 0.88
132 DQV 0.5 0.907895
133 A3P 0.5 0.918919
134 TAD 0.5 0.841463
135 MTA 0.5 0.734177
136 A4P 0.5 0.804598
137 4UW 0.5 0.819277
138 OMR 0.495652 0.811765
139 AHZ 0.495575 0.77907
140 TSB 0.495146 0.802326
141 J7C 0.494624 0.731707
142 7D5 0.494382 0.833333
143 EP4 0.494253 0.716049
144 T5A 0.491525 0.802326
145 YLB 0.491379 0.781609
146 YLC 0.491379 0.8
147 7MC 0.491379 0.823529
148 4TC 0.491379 0.851852
149 48N 0.491228 0.851852
150 ARG AMP 0.491071 0.790698
151 AR6 AR6 0.491071 0.87013
152 SSA 0.490196 0.784091
153 2A5 0.489796 0.871795
154 7D3 0.489362 0.858974
155 6RE 0.48913 0.722892
156 DTA 0.488636 0.746835
157 M2T 0.488636 0.698795
158 NAX 0.486957 0.831325
159 NAI 0.486957 0.8625
160 NXX 0.486957 0.884615
161 TXD 0.486957 0.8625
162 6V0 0.486957 0.851852
163 DND 0.486957 0.884615
164 VMS 0.485437 0.772727
165 52H 0.485437 0.764045
166 54H 0.485437 0.772727
167 PPS 0.485149 0.831325
168 ATR 0.484848 0.918919
169 7D4 0.484536 0.858974
170 ITT 0.484536 0.893333
171 A2P 0.484211 0.905405
172 IOT 0.483051 0.793103
173 TYM 0.482759 0.860759
174 TXE 0.482759 0.8625
175 LAQ 0.482456 0.8
176 53H 0.480769 0.764045
177 8X1 0.480769 0.73913
178 5CA 0.480769 0.784091
179 BTX 0.479339 0.802326
180 YLA 0.478992 0.781609
181 139 0.478992 0.831325
182 ADJ 0.478992 0.811765
183 A3N 0.478723 0.746835
184 UPA 0.478632 0.8625
185 YSA 0.477477 0.764045
186 BT5 0.47541 0.793103
187 AYB 0.475 0.772727
188 6MZ 0.473684 0.881579
189 P5A 0.472222 0.731183
190 LSS 0.471698 0.747253
191 NSS 0.471698 0.784091
192 DSZ 0.471698 0.784091
193 A2R 0.471154 0.933333
194 F2R 0.471074 0.823529
195 AF3 ADP 3PG 0.470085 0.819277
196 NVA LMS 0.46729 0.73913
197 COD 0.467213 0.775281
198 LPA AMP 0.465517 0.77907
199 IMO 0.463158 0.88
200 LEU LMS 0.462963 0.73913
201 CNA 0.46281 0.884615
202 ZAS 0.462366 0.772152
203 V3L 0.460784 0.92
204 YLY 0.460317 0.772727
205 A3D 0.459677 0.871795
206 GSU 0.458716 0.764045
207 KAA 0.458716 0.73913
208 S4M 0.458333 0.637363
209 GJV 0.458333 0.714286
210 2AM 0.456522 0.893333
211 6AD 0.456311 0.864198
212 4TA 0.455285 0.770115
213 NAD 0.455285 0.883117
214 G A A A 0.455285 0.829268
215 9K8 0.454545 0.684211
216 MAO 0.453608 0.744186
217 DSH 0.452632 0.690476
218 5AD 0.452381 0.706667
219 B1U 0.451327 0.741935
220 HFD 0.45098 0.897436
221 JSQ 0.45098 0.897436
222 5X8 0.45 0.725
223 80F 0.448 0.802326
224 NAE 0.445312 0.85
225 A G 0.443548 0.839506
226 AMP NAD 0.443548 0.858974
227 7C5 0.443478 0.777778
228 NO7 0.443396 0.884615
229 8PZ 0.442478 0.784091
230 OVE 0.442105 0.858974
231 U A G G 0.44 0.839506
232 DZD 0.44 0.841463
233 MHZ 0.44 0.685393
234 9GM 0.439252 0.898734
235 GNP 0.439252 0.898734
236 N0B 0.438462 0.781609
237 AV2 0.438095 0.894737
238 A3G 0.4375 0.759494
239 NEC 0.4375 0.708861
240 6C6 0.436893 0.8375
241 SAI 0.436893 0.719512
242 NA7 0.436364 0.909091
243 SFG 0.435644 0.7125
244 FB0 0.433824 0.769231
245 WSA 0.433333 0.772727
246 U A 0.433071 0.8625
247 NAJ PZO 0.433071 0.829268
248 6IA 0.432692 0.797619
249 3AT 0.432692 0.92
250 J4G 0.432432 0.873418
251 EAD 0.431818 0.831325
252 NAQ 0.430769 0.829268
253 NAJ PYZ 0.430769 0.790698
254 7D7 0.430233 0.705128
255 A7D 0.43 0.7375
256 SFD 0.428571 0.721649
257 EEM 0.428571 0.678161
258 FDA 0.427536 0.795455
259 ZID 0.427481 0.871795
260 ARU 0.427273 0.819277
261 A5D 0.427184 0.746835
262 SA8 0.427184 0.674419
263 M24 0.426357 0.831325
264 2SA 0.424528 0.884615
265 Z5A 0.424242 0.784091
266 71V 0.424242 0.8625
267 4YB 0.423729 0.747253
268 PO4 PO4 A A A A PO4 0.423423 0.855263
269 A A A 0.423423 0.858974
270 SAH 0.423077 0.707317
271 N5O 0.42268 0.725
272 AVV 0.422018 0.851852
273 DAT 0.421569 0.858974
274 649 0.421488 0.731183
275 S7M 0.420561 0.659091
276 SMM 0.420561 0.655556
277 P1H 0.419118 0.811765
278 DTP 0.419048 0.858974
279 SAM 0.419048 0.659091
280 FAD 0.41844 0.811765
281 FAS 0.41844 0.811765
282 KOY 0.416667 0.7625
283 A3S 0.415842 0.769231
284 Y3J 0.41573 0.688312
285 6FA 0.414286 0.802326
286 N5A 0.414141 0.7
287 LQJ 0.413793 0.87013
288 NDC 0.413043 0.829268
289 GGZ 0.412844 0.785714
290 NJP 0.412698 0.897436
291 101 0.412371 0.833333
292 PGS 0.411765 0.839506
293 SLU 0.410853 0.755556
294 6K6 0.409091 0.881579
295 NDE 0.408759 0.884615
296 D5M 0.408163 0.833333
297 DA 0.408163 0.833333
298 A3T 0.407767 0.779221
299 FNK 0.406897 0.769231
300 AIR 0.406593 0.853333
301 8Q2 0.406504 0.758242
302 NIA 0.40625 0.82716
303 0UM 0.405405 0.666667
304 AAM 0.40404 0.918919
305 A U 0.403226 0.82716
306 AAT 0.401869 0.674419
307 N6P 0.401786 0.866667
308 TM1 0.4 0.77907
309 C2R 0.4 0.857143
310 AMZ 0.4 0.868421
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QPG; Ligand: MAP; 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: 1qpg.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QPG; Ligand: 3PG; 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: 1qpg.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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