Receptor
PDB id Resolution Class Description Source Keywords
16PK 1.6 Å EC: 2.7.2.3 PHOSPHOGLYCERATE KINASE FROM TRYPANOSOMA BRUCEI BISUBSTRATE ANALOG TRYPANOSOMA BRUCEI KINASE PHOSPHOGLYCERATE TERNARY COMPLEX GLYCOLYSIS TRANSFERASE BISUBSTRATE ANALOG
Ref.: A BISUBSTRATE ANALOG INDUCES UNEXPECTED CONFORMATIONAL CHANGES IN PHOSPHOGLYCERATE KINASE FROM TRYPANOSOMA BRUCEI. J.MOL.BIOL. V. 279 1137 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BIS A:499;
Valid;
none;
submit data
633.276 C15 H22 F4 N5 O12 P3 c1nc(...
EPE A:430;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
16PK 1.6 Å EC: 2.7.2.3 PHOSPHOGLYCERATE KINASE FROM TRYPANOSOMA BRUCEI BISUBSTRATE ANALOG TRYPANOSOMA BRUCEI KINASE PHOSPHOGLYCERATE TERNARY COMPLEX GLYCOLYSIS TRANSFERASE BISUBSTRATE ANALOG
Ref.: A BISUBSTRATE ANALOG INDUCES UNEXPECTED CONFORMATIONAL CHANGES IN PHOSPHOGLYCERATE KINASE FROM TRYPANOSOMA BRUCEI. J.MOL.BIOL. V. 279 1137 1998
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 13PK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 16PK - BIS C15 H22 F4 N5 O12 P3 c1nc(c2c(n....
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 13PK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 16PK - BIS C15 H22 F4 N5 O12 P3 c1nc(c2c(n....
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: BIS; Similar ligands found: 315
No: Ligand ECFP6 Tc MDL keys Tc
1 BIS 1 1
2 ATF 0.744444 0.973333
3 A2D 0.72619 0.907895
4 BA3 0.689655 0.907895
5 B4P 0.681818 0.907895
6 AP5 0.681818 0.907895
7 ADP 0.681818 0.933333
8 AN2 0.674157 0.921053
9 AT4 0.674157 0.897436
10 AR6 0.67033 0.907895
11 APR 0.67033 0.907895
12 M33 0.666667 0.896104
13 AD9 0.663043 0.909091
14 ACP 0.659341 0.909091
15 HEJ 0.659341 0.933333
16 ATP 0.659341 0.933333
17 AQP 0.652174 0.933333
18 5FA 0.652174 0.933333
19 A22 0.649485 0.921053
20 ANP 0.648936 0.909091
21 AGS 0.645161 0.886076
22 SAP 0.645161 0.886076
23 KG4 0.641304 0.884615
24 PRX 0.634409 0.860759
25 AMP 0.632184 0.906667
26 A 0.632184 0.906667
27 ACQ 0.631579 0.909091
28 ADX 0.630435 0.821429
29 CA0 0.630435 0.884615
30 5SV 0.626263 0.841463
31 50T 0.623656 0.896104
32 HQG 0.622449 0.921053
33 6YZ 0.612245 0.909091
34 45A 0.611111 0.858974
35 ABM 0.611111 0.858974
36 8LE 0.608247 0.839506
37 SRA 0.606742 0.860759
38 A1R 0.60396 0.851852
39 A3R 0.60396 0.851852
40 A12 0.597826 0.897436
41 AP2 0.597826 0.897436
42 25A 0.594059 0.907895
43 9X8 0.592233 0.8625
44 OAD 0.592233 0.884615
45 5AL 0.591837 0.871795
46 25L 0.590476 0.921053
47 ADQ 0.588235 0.884615
48 ADP MG 0.585106 0.881579
49 APC 0.583333 0.897436
50 TAT 0.581633 0.897436
51 T99 0.581633 0.897436
52 3OD 0.580952 0.884615
53 1ZZ 0.580952 0.833333
54 8LH 0.58 0.85
55 SRP 0.58 0.85
56 AU1 0.578947 0.909091
57 OZV 0.578431 0.907895
58 OMR 0.575221 0.845238
59 PAJ 0.572816 0.831325
60 LAD 0.571429 0.853659
61 8LQ 0.568627 0.85
62 AHX 0.567308 0.841463
63 00A 0.567308 0.875
64 PTJ 0.566038 0.841463
65 OOB 0.563107 0.871795
66 8QN 0.563107 0.871795
67 ADV 0.561224 0.873418
68 ADP PO3 0.561224 0.881579
69 ATP MG 0.561224 0.881579
70 APC MG 0.561224 0.858974
71 RBY 0.561224 0.873418
72 4AD 0.557692 0.8625
73 AMO 0.557692 0.873418
74 WAQ 0.556604 0.875
75 ADP ALF 0.554455 0.886076
76 ALF ADP 0.554455 0.886076
77 MAP 0.553398 0.886076
78 DLL 0.552381 0.871795
79 TXA 0.551402 0.873418
80 G3A 0.54955 0.864198
81 3UK 0.54717 0.860759
82 XAH 0.545455 0.833333
83 G5P 0.544643 0.864198
84 AFH 0.544643 0.9
85 PR8 0.542056 0.843373
86 B5V 0.542056 0.85
87 9SN 0.541284 0.8875
88 4UV 0.540541 0.839506
89 DQV 0.539823 0.896104
90 GTA 0.539823 0.833333
91 NAX 0.53913 0.843373
92 NAI 0.53913 0.851852
93 UP5 0.53913 0.8625
94 FYA 0.537037 0.848101
95 ME8 0.537037 0.811765
96 NB8 0.537037 0.841463
97 SON 0.536082 0.873418
98 GAP 0.534653 0.8375
99 VO4 ADP 0.533981 0.871795
100 ADP VO4 0.533981 0.871795
101 48N 0.530435 0.841463
102 ATR 0.53 0.906667
103 4TC 0.529915 0.841463
104 AP0 0.529915 0.841463
105 A2R 0.528846 0.921053
106 LMS 0.526882 0.77907
107 TXD 0.525862 0.851852
108 6V0 0.525862 0.841463
109 DND 0.525862 0.873418
110 NXX 0.525862 0.873418
111 ARU 0.523364 0.853659
112 B5M 0.522523 0.839506
113 YAP 0.522523 0.839506
114 B5Y 0.522523 0.839506
115 FA5 0.522523 0.85
116 TXE 0.521368 0.851852
117 F2R 0.520661 0.857143
118 9ZD 0.518868 0.851852
119 9ZA 0.518868 0.851852
120 MYR AMP 0.518182 0.811765
121 4UU 0.517544 0.839506
122 GA7 0.517544 0.85
123 139 0.516667 0.821429
124 ADJ 0.516667 0.823529
125 BTX 0.516393 0.835294
126 COD 0.516393 0.806818
127 A4P 0.512605 0.795455
128 BT5 0.512195 0.825581
129 5AS 0.510204 0.736264
130 DAL AMP 0.509434 0.848101
131 LAQ 0.508621 0.833333
132 IOT 0.508333 0.825581
133 2A5 0.504951 0.884615
134 ADP BMA 0.504587 0.860759
135 YLP 0.504274 0.813953
136 UPA 0.504202 0.851852
137 YLB 0.504202 0.813953
138 T5A 0.504132 0.793103
139 PAP 0.5 0.92
140 AOC 0.5 0.769231
141 CNA 0.5 0.873418
142 4UW 0.5 0.809524
143 80F 0.496 0.793103
144 JB6 0.495495 0.851852
145 A4D 0.494382 0.766234
146 XYA 0.494253 0.789474
147 ADN 0.494253 0.789474
148 RAB 0.494253 0.789474
149 YLC 0.491667 0.833333
150 ARG AMP 0.491379 0.823529
151 NA7 0.490909 0.897436
152 7D3 0.489796 0.848101
153 AYB 0.487805 0.804598
154 A A 0.486486 0.883117
155 52H 0.485981 0.736264
156 7D4 0.485149 0.848101
157 ITT 0.485149 0.881579
158 A2P 0.484848 0.893333
159 TYM 0.483333 0.85
160 5N5 0.483146 0.766234
161 ATP A A A 0.482456 0.87013
162 ATP A 0.482456 0.87013
163 G5A 0.480769 0.736264
164 HFD 0.480769 0.960526
165 JSQ 0.480769 0.960526
166 NAD 0.48 0.871795
167 YLA 0.479675 0.813953
168 7MD 0.478632 0.855422
169 AR6 AR6 0.478632 0.858974
170 EP4 0.478261 0.707317
171 5CD 0.477778 0.776316
172 SSA 0.476636 0.755556
173 TAD 0.474576 0.831325
174 TYR AMP 0.474138 0.817073
175 A3D 0.472441 0.860759
176 AHZ 0.470588 0.790698
177 A3P 0.47 0.906667
178 NAE 0.469231 0.839506
179 3AM 0.46875 0.868421
180 53H 0.46789 0.736264
181 TSB 0.46789 0.772727
182 8X1 0.46789 0.731183
183 A5A 0.46729 0.761364
184 H1Q 0.466019 0.846154
185 AVV 0.463636 0.911392
186 P1H 0.463235 0.823529
187 7D5 0.463158 0.822785
188 AMP DBH 0.461538 0.8375
189 YLY 0.461538 0.804598
190 ODP 0.460317 0.853659
191 P5A 0.460177 0.741935
192 KAA 0.460177 0.75
193 6RE 0.459184 0.73494
194 AF3 ADP 3PG 0.459016 0.853659
195 54H 0.458716 0.744444
196 NO7 0.458716 0.873418
197 VMS 0.458716 0.744444
198 3DH 0.458333 0.725
199 6AD 0.457944 0.853659
200 PPS 0.457944 0.821429
201 DTA 0.457447 0.7375
202 M2T 0.457447 0.690476
203 NVA LMS 0.455357 0.731183
204 7MC 0.455285 0.835294
205 EAD 0.455224 0.821429
206 NAQ 0.454545 0.819277
207 LPA AMP 0.454545 0.811765
208 DSH 0.454545 0.722892
209 5CA 0.454545 0.755556
210 DZD 0.453125 0.831325
211 MTA 0.452632 0.725
212 5X8 0.451923 0.716049
213 N0B 0.451128 0.813953
214 ZID 0.451128 0.860759
215 M24 0.450382 0.865854
216 A3N 0.45 0.7375
217 J7C 0.45 0.743902
218 ZAS 0.44898 0.719512
219 NJP 0.448819 0.886076
220 V3L 0.448598 0.907895
221 DSZ 0.446429 0.755556
222 LSS 0.446429 0.72043
223 NSS 0.446429 0.755556
224 GJV 0.445545 0.746988
225 S4M 0.445545 0.666667
226 9K8 0.443478 0.731183
227 2AM 0.443299 0.881579
228 SFD 0.440559 0.69697
229 AV2 0.440367 0.858974
230 9JJ 0.44 0.878049
231 FDA 0.439716 0.786517
232 PO4 PO4 A A A A PO4 0.438596 0.844156
233 LEU LMS 0.438596 0.712766
234 SFG 0.438095 0.725
235 6FA 0.43662 0.793103
236 NDC 0.435714 0.864198
237 FB0 0.435714 0.8
238 IMO 0.435644 0.868421
239 3AT 0.435185 0.907895
240 NAJ PZO 0.435115 0.797619
241 GSU 0.434783 0.755556
242 4TA 0.434109 0.761364
243 0WD 0.434109 0.864198
244 NDP 0.433071 0.864198
245 NPW 0.433071 0.855422
246 NDE 0.431655 0.873418
247 6MZ 0.431373 0.87013
248 EEM 0.431193 0.670455
249 FAD 0.430556 0.802326
250 FAS 0.430556 0.802326
251 OVE 0.43 0.848101
252 NZQ 0.429688 0.853659
253 TXP 0.429688 0.864198
254 62F 0.428571 0.811765
255 YSA 0.428571 0.736264
256 B1U 0.428571 0.697917
257 LQJ 0.428571 0.858974
258 MAO 0.427184 0.735632
259 FAY 0.425676 0.811765
260 P5F 0.424837 0.777778
261 DAT 0.424528 0.848101
262 U A 0.424242 0.851852
263 649 0.424 0.741935
264 AMP NAD 0.423077 0.848101
265 G A A A 0.423077 0.819277
266 5AD 0.422222 0.697368
267 DTP 0.422018 0.848101
268 7C5 0.421488 0.768293
269 8PZ 0.420168 0.755556
270 7DD 0.419048 0.92
271 FNK 0.418919 0.76087
272 SA8 0.416667 0.686047
273 A5D 0.416667 0.7375
274 MHZ 0.415094 0.696629
275 0T1 0.414815 0.818182
276 4YB 0.414634 0.73913
277 RFL 0.413333 0.775281
278 SAI 0.412844 0.710843
279 SAH 0.412844 0.719512
280 6C6 0.412844 0.873418
281 XNP 0.412214 0.843373
282 A G 0.412214 0.829268
283 NAJ PYZ 0.411765 0.802326
284 MCD 0.411348 0.8
285 S7M 0.410714 0.670455
286 DCA 0.410448 0.797753
287 ETB 0.410448 0.806818
288 FCX 0.410072 0.852273
289 FAM 0.410072 0.862069
290 NIA 0.41 0.77381
291 U A G G 0.409091 0.829268
292 6IA 0.409091 0.809524
293 0UM 0.408696 0.697674
294 7DT 0.407407 0.92
295 APU 0.40625 0.839506
296 Z5A 0.405797 0.736264
297 30N 0.405797 0.75
298 AMX 0.405797 0.827586
299 A7D 0.40566 0.75
300 AAT 0.405405 0.705882
301 128 0.404762 0.733333
302 COA 0.404412 0.818182
303 Y3J 0.404255 0.746667
304 GGZ 0.403509 0.776471
305 7L1 0.402878 0.791209
306 SCO 0.402878 0.818182
307 CMX 0.402878 0.818182
308 2SA 0.401786 0.873418
309 A6D 0.401709 0.681818
310 K15 0.401709 0.681818
311 WSA 0.401575 0.744444
312 CA6 0.401408 0.727273
313 71V 0.4 0.851852
314 6K6 0.4 0.87013
315 12D 0.4 0.741573
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 16PK; Ligand: BIS; 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: 16pk.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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