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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 8 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 4 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 (32)
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 1VPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
31 1PHP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
32 3ZLB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BIS; Similar ligands found: 298
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 ATP 0.659341 0.933333
16 HEJ 0.659341 0.933333
17 5FA 0.652174 0.933333
18 AQP 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 PRX 0.634409 0.860759
24 A 0.632184 0.906667
25 AMP 0.632184 0.906667
26 ACQ 0.631579 0.909091
27 ADX 0.630435 0.821429
28 CA0 0.630435 0.884615
29 5SV 0.626263 0.841463
30 50T 0.623656 0.896104
31 6YZ 0.612245 0.909091
32 ABM 0.611111 0.858974
33 SRA 0.606742 0.860759
34 A1R 0.60396 0.851852
35 A3R 0.60396 0.851852
36 AP2 0.597826 0.897436
37 A12 0.597826 0.897436
38 25A 0.594059 0.907895
39 OAD 0.592233 0.884615
40 9X8 0.592233 0.8625
41 5AL 0.591837 0.871795
42 25L 0.590476 0.921053
43 ADQ 0.588235 0.884615
44 APC 0.583333 0.897436
45 TAT 0.581633 0.897436
46 T99 0.581633 0.897436
47 3OD 0.580952 0.884615
48 1ZZ 0.580952 0.833333
49 SRP 0.58 0.85
50 AU1 0.578947 0.909091
51 OMR 0.575221 0.845238
52 PAJ 0.572816 0.831325
53 LAD 0.571429 0.853659
54 AHX 0.567308 0.841463
55 00A 0.567308 0.875
56 PTJ 0.566038 0.841463
57 8QN 0.563107 0.871795
58 OOB 0.563107 0.871795
59 RBY 0.561224 0.873418
60 ADP PO3 0.561224 0.881579
61 ADV 0.561224 0.873418
62 AMO 0.557692 0.873418
63 4AD 0.557692 0.8625
64 WAQ 0.556604 0.875
65 ALF ADP 0.554455 0.886076
66 ADP ALF 0.554455 0.886076
67 MAP 0.553398 0.886076
68 DLL 0.552381 0.871795
69 TXA 0.551402 0.873418
70 G3A 0.54955 0.864198
71 3UK 0.54717 0.860759
72 XAH 0.545455 0.833333
73 G5P 0.544643 0.864198
74 AFH 0.544643 0.9
75 B5V 0.542056 0.85
76 PR8 0.542056 0.843373
77 9SN 0.541284 0.8875
78 4UV 0.540541 0.839506
79 DQV 0.539823 0.896104
80 GTA 0.539823 0.833333
81 NAI 0.53913 0.851852
82 NAX 0.53913 0.843373
83 UP5 0.53913 0.8625
84 FYA 0.537037 0.848101
85 NB8 0.537037 0.841463
86 ME8 0.537037 0.811765
87 SON 0.536082 0.873418
88 GAP 0.534653 0.8375
89 VO4 ADP 0.533981 0.871795
90 ADP VO4 0.533981 0.871795
91 48N 0.530435 0.841463
92 ATR 0.53 0.906667
93 4TC 0.529915 0.841463
94 AP0 0.529915 0.841463
95 A2R 0.528846 0.921053
96 LMS 0.526882 0.77907
97 TXD 0.525862 0.851852
98 NXX 0.525862 0.873418
99 DND 0.525862 0.873418
100 6V0 0.525862 0.841463
101 ARU 0.523364 0.853659
102 B5Y 0.522523 0.839506
103 B5M 0.522523 0.839506
104 YAP 0.522523 0.839506
105 FA5 0.522523 0.85
106 TXE 0.521368 0.851852
107 F2R 0.520661 0.857143
108 9ZA 0.518868 0.851852
109 9ZD 0.518868 0.851852
110 MYR AMP 0.518182 0.811765
111 GA7 0.517544 0.85
112 4UU 0.517544 0.839506
113 ADJ 0.516667 0.823529
114 139 0.516667 0.821429
115 COD 0.516393 0.806818
116 BTX 0.516393 0.835294
117 A4P 0.512605 0.795455
118 BT5 0.512195 0.825581
119 5AS 0.510204 0.736264
120 DAL AMP 0.509434 0.848101
121 LAQ 0.508621 0.833333
122 IOT 0.508333 0.825581
123 2A5 0.504951 0.884615
124 ADP BMA 0.504587 0.860759
125 YLP 0.504274 0.813953
126 YLB 0.504202 0.813953
127 UPA 0.504202 0.851852
128 T5A 0.504132 0.793103
129 PAP 0.5 0.92
130 AOC 0.5 0.769231
131 CNA 0.5 0.873418
132 4UW 0.5 0.809524
133 80F 0.496 0.793103
134 JB6 0.495495 0.851852
135 A4D 0.494382 0.766234
136 XYA 0.494253 0.789474
137 ADN 0.494253 0.789474
138 RAB 0.494253 0.789474
139 YLC 0.491667 0.833333
140 ARG AMP 0.491379 0.823529
141 NA7 0.490909 0.897436
142 7D3 0.489796 0.848101
143 AYB 0.487805 0.804598
144 A A 0.486486 0.883117
145 52H 0.485981 0.736264
146 7D4 0.485149 0.848101
147 ITT 0.485149 0.881579
148 A2P 0.484848 0.893333
149 TYM 0.483333 0.85
150 5N5 0.483146 0.766234
151 ATP A A A 0.482456 0.87013
152 G5A 0.480769 0.736264
153 HFD 0.480769 0.960526
154 NAD 0.48 0.871795
155 YLA 0.479675 0.813953
156 AR6 AR6 0.478632 0.858974
157 7MD 0.478632 0.855422
158 EP4 0.478261 0.707317
159 5CD 0.477778 0.776316
160 SSA 0.476636 0.755556
161 TAD 0.474576 0.831325
162 TYR AMP 0.474138 0.817073
163 A3D 0.472441 0.860759
164 AHZ 0.470588 0.790698
165 A3P 0.47 0.906667
166 NAE 0.469231 0.839506
167 3AM 0.46875 0.868421
168 8X1 0.46789 0.731183
169 TSB 0.46789 0.772727
170 53H 0.46789 0.736264
171 A5A 0.46729 0.761364
172 AVV 0.463636 0.911392
173 P1H 0.463235 0.823529
174 7D5 0.463158 0.822785
175 AMP DBH 0.461538 0.8375
176 YLY 0.461538 0.804598
177 ODP 0.460317 0.853659
178 KAA 0.460177 0.75
179 P5A 0.460177 0.741935
180 6RE 0.459184 0.73494
181 AF3 ADP 3PG 0.459016 0.853659
182 54H 0.458716 0.744444
183 VMS 0.458716 0.744444
184 3DH 0.458333 0.725
185 PPS 0.457944 0.821429
186 6AD 0.457944 0.853659
187 DTA 0.457447 0.7375
188 M2T 0.457447 0.690476
189 NVA LMS 0.455357 0.731183
190 7MC 0.455285 0.835294
191 EAD 0.455224 0.821429
192 LPA AMP 0.454545 0.811765
193 5CA 0.454545 0.755556
194 DSH 0.454545 0.722892
195 NAQ 0.454545 0.819277
196 DZD 0.453125 0.831325
197 MTA 0.452632 0.725
198 5X8 0.451923 0.716049
199 N0B 0.451128 0.813953
200 ZID 0.451128 0.860759
201 M24 0.450382 0.865854
202 J7C 0.45 0.743902
203 A3N 0.45 0.7375
204 ZAS 0.44898 0.719512
205 NJP 0.448819 0.886076
206 V3L 0.448598 0.907895
207 NSS 0.446429 0.755556
208 DSZ 0.446429 0.755556
209 LSS 0.446429 0.72043
210 GJV 0.445545 0.746988
211 S4M 0.445545 0.666667
212 9K8 0.443478 0.731183
213 2AM 0.443299 0.881579
214 SFD 0.440559 0.69697
215 AV2 0.440367 0.858974
216 9JJ 0.44 0.878049
217 FDA 0.439716 0.786517
218 LEU LMS 0.438596 0.712766
219 PO4 PO4 A A A A PO4 0.438596 0.844156
220 SFG 0.438095 0.725
221 6FA 0.43662 0.793103
222 FB0 0.435714 0.8
223 NDC 0.435714 0.864198
224 IMO 0.435644 0.868421
225 3AT 0.435185 0.907895
226 NAJ PZO 0.435115 0.797619
227 GSU 0.434783 0.755556
228 4TA 0.434109 0.761364
229 0WD 0.434109 0.864198
230 NPW 0.433071 0.855422
231 NDP 0.433071 0.864198
232 NDE 0.431655 0.873418
233 EEM 0.431193 0.670455
234 FAD 0.430556 0.802326
235 FAS 0.430556 0.802326
236 OVE 0.43 0.848101
237 TXP 0.429688 0.864198
238 NZQ 0.429688 0.853659
239 YSA 0.428571 0.736264
240 62F 0.428571 0.811765
241 MAO 0.427184 0.735632
242 FAY 0.425676 0.811765
243 P5F 0.424837 0.777778
244 DAT 0.424528 0.848101
245 U A 0.424242 0.851852
246 649 0.424 0.741935
247 AMP NAD 0.423077 0.848101
248 G A A A 0.423077 0.819277
249 5AD 0.422222 0.697368
250 DTP 0.422018 0.848101
251 7C5 0.421488 0.768293
252 8PZ 0.420168 0.755556
253 7DD 0.419048 0.92
254 FNK 0.418919 0.76087
255 A5D 0.416667 0.7375
256 SA8 0.416667 0.686047
257 MHZ 0.415094 0.696629
258 0T1 0.414815 0.818182
259 4YB 0.414634 0.73913
260 RFL 0.413333 0.775281
261 6C6 0.412844 0.873418
262 SAI 0.412844 0.710843
263 SAH 0.412844 0.719512
264 A G 0.412214 0.829268
265 XNP 0.412214 0.843373
266 NAJ PYZ 0.411765 0.802326
267 MCD 0.411348 0.8
268 S7M 0.410714 0.670455
269 ETB 0.410448 0.806818
270 DCA 0.410448 0.797753
271 FAM 0.410072 0.862069
272 FCX 0.410072 0.852273
273 NIA 0.41 0.77381
274 U A G G 0.409091 0.829268
275 6IA 0.409091 0.809524
276 0UM 0.408696 0.697674
277 7DT 0.407407 0.92
278 APU 0.40625 0.839506
279 30N 0.405797 0.75
280 AMX 0.405797 0.827586
281 Z5A 0.405797 0.736264
282 A7D 0.40566 0.75
283 AAT 0.405405 0.705882
284 128 0.404762 0.733333
285 COA 0.404412 0.818182
286 Y3J 0.404255 0.746667
287 GGZ 0.403509 0.776471
288 SCO 0.402878 0.818182
289 7L1 0.402878 0.791209
290 CMX 0.402878 0.818182
291 2SA 0.401786 0.873418
292 K15 0.401709 0.681818
293 A6D 0.401709 0.681818
294 WSA 0.401575 0.744444
295 CA6 0.401408 0.727273
296 6K6 0.4 0.87013
297 71V 0.4 0.851852
298 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: 64
This union binding pocket(no: 1) in the query (biounit: 16pk.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 6F5W KG1 1.35501
2 1ZGS XMM 2.16867
3 2ZWS PLM 2.16867
4 3GD8 GOL 2.24215
5 3FXU TSU 2.62295
6 4A59 AMP 2.6506
7 4TQK NAG 2.70936
8 1YBH P22 2.89157
9 2R0H CTO 3.04878
10 4O08 PO6 3.11526
11 4ZNO SUC 3.28358
12 1Q5H DUD 3.40136
13 5W6Y TRP 3.48101
14 2J5V PCA 3.54223
15 6FYZ EBE 3.79747
16 5A1S FLC 3.85542
17 1H74 ILE 4.05405
18 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 4.06504
19 5JR6 01B PRO PRO ALA NH2 4.09639
20 2GUD BMA 4.09836
21 2HYQ MAN MAN 4.09836
22 2HYR BGC GLC 4.09836
23 2GUD MAN 4.09836
24 2GUC MAN 4.09836
25 2NU5 NAG 4.09836
26 2NUO BGC 4.09836
27 5KBF CMP 4.31894
28 5AHN IMP 4.33735
29 2D3N GLC GLC GLC 4.57831
30 5Z3I ADE 4.57831
31 5LJI FMN 4.72973
32 3KAP FMN 4.7619
33 1JXN MFU 5.3719
34 2FMD MAN MAN 5.41667
35 1P4V GLY 5.42373
36 3S6X SIA GAL BGC 5.53846
37 1GXS BEZ 5.55556
38 3QPB R1P 5.67376
39 1ON3 DXX 5.78313
40 2BOS GLA GAL GLC NBU 5.88235
41 2BOS GLA GAL GLC 5.88235
42 4K7O EKZ 5.95238
43 1PU7 39A 5.9633
44 5TQZ GLC 6
45 1C3M MAN MAN 6.12245
46 5YRF GLC GLC 6.33803
47 1UGX GAL MGC 6.76692
48 1FQK ALF 6.80272
49 6FLZ MMA 6.94444
50 2GN3 MAN 7.14286
51 2GN3 MMA 7.14286
52 2GMP NAG MAN 7.14286
53 2GNB MAN 7.14286
54 5YRI GLC GLC 7.74648
55 5JBE MAL 8.19277
56 2WOE AR6 9.36455
57 4GC1 MAN MAN 9.78261
58 5TE1 7A2 9.87952
59 4N82 FMN 10.1124
60 6AYU F6P 10.6628
61 4J51 N75 11.0429
62 3GFS FMN 12.6437
63 6BYF CIT 17.6471
64 3KCC CMP 17.6923
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