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 (27)
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 2WZC - ALF ADP 3PG n/a n/a
7 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
10 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
11 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 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 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 2WZD - AF3 ADP 3PG n/a n/a
19 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
20 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
21 2YBE - LA8 ALF 3PG n/a n/a
22 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
23 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
24 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
25 1VPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
26 1PHP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 3ZLB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BIS; Similar ligands found: 283
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 ADP 0.681818 0.933333
7 AP5 0.681818 0.907895
8 AN2 0.674157 0.921053
9 APR 0.67033 0.907895
10 AR6 0.67033 0.907895
11 M33 0.666667 0.896104
12 AD9 0.663043 0.909091
13 ATP 0.659341 0.933333
14 ACP 0.659341 0.909091
15 5FA 0.652174 0.933333
16 AQP 0.652174 0.933333
17 A22 0.649485 0.921053
18 ANP 0.648936 0.909091
19 AGS 0.645161 0.886076
20 SAP 0.645161 0.886076
21 PRX 0.634409 0.860759
22 AMP 0.632184 0.906667
23 A 0.632184 0.906667
24 ACQ 0.631579 0.909091
25 CA0 0.630435 0.884615
26 ADX 0.630435 0.821429
27 5SV 0.626263 0.841463
28 50T 0.623656 0.896104
29 ABM 0.611111 0.858974
30 SRA 0.606742 0.860759
31 A1R 0.60396 0.851852
32 AMP MG 0.6 0.835443
33 AP2 0.597826 0.897436
34 A12 0.597826 0.897436
35 25A 0.594059 0.907895
36 OAD 0.592233 0.884615
37 5AL 0.591837 0.871795
38 25L 0.590476 0.921053
39 ADQ 0.588235 0.884615
40 APC 0.583333 0.897436
41 TAT 0.581633 0.897436
42 1ZZ 0.580952 0.833333
43 3OD 0.580952 0.884615
44 SRP 0.58 0.85
45 ADP MG 0.578947 0.848101
46 AU1 0.578947 0.909091
47 OMR 0.575221 0.845238
48 ADP BEF 0.572917 0.873418
49 BEF ADP 0.572917 0.873418
50 PAJ 0.572816 0.831325
51 LAD 0.571429 0.853659
52 00A 0.567308 0.875
53 AHX 0.567308 0.841463
54 PTJ 0.566038 0.841463
55 8QN 0.563107 0.871795
56 OOB 0.563107 0.871795
57 ADV 0.561224 0.873418
58 ADP PO3 0.561224 0.881579
59 RBY 0.561224 0.873418
60 4AD 0.557692 0.8625
61 AMO 0.557692 0.873418
62 WAQ 0.556604 0.875
63 ATP MG 0.555556 0.848101
64 ALF ADP 0.554455 0.886076
65 ADP ALF 0.554455 0.886076
66 MAP 0.553398 0.886076
67 DLL 0.552381 0.871795
68 TXA 0.551402 0.873418
69 G3A 0.54955 0.864198
70 3UK 0.54717 0.860759
71 XAH 0.545455 0.833333
72 AFH 0.544643 0.9
73 G5P 0.544643 0.864198
74 PR8 0.542056 0.843373
75 9SN 0.541284 0.8875
76 4UV 0.540541 0.839506
77 GTA 0.539823 0.833333
78 NAX 0.53913 0.843373
79 NAI 0.53913 0.851852
80 UP5 0.53913 0.8625
81 FYA 0.537037 0.848101
82 ME8 0.537037 0.811765
83 NB8 0.537037 0.841463
84 SON 0.536082 0.873418
85 GAP 0.534653 0.8375
86 ANP MG 0.533981 0.839506
87 ADP VO4 0.533981 0.871795
88 VO4 ADP 0.533981 0.871795
89 48N 0.530435 0.841463
90 ATR 0.53 0.906667
91 AP0 0.529915 0.841463
92 4TC 0.529915 0.841463
93 A2R 0.528846 0.921053
94 TXD 0.525862 0.851852
95 DND 0.525862 0.873418
96 NXX 0.525862 0.873418
97 6V0 0.525862 0.841463
98 ARU 0.523364 0.853659
99 FA5 0.522523 0.85
100 YAP 0.522523 0.839506
101 TXE 0.521368 0.851852
102 MYR AMP 0.518182 0.811765
103 4UU 0.517544 0.839506
104 ADJ 0.516667 0.823529
105 139 0.516667 0.821429
106 BTX 0.516393 0.835294
107 COD 0.516393 0.806818
108 A4P 0.512605 0.795455
109 BT5 0.512195 0.825581
110 5AS 0.510204 0.736264
111 DAL AMP 0.509434 0.848101
112 LAQ 0.508621 0.833333
113 IOT 0.508333 0.825581
114 2A5 0.504951 0.884615
115 ADP BMA 0.504587 0.860759
116 YLP 0.504274 0.813953
117 YLB 0.504202 0.813953
118 UPA 0.504202 0.851852
119 T5A 0.504132 0.793103
120 CNA 0.5 0.873418
121 PAP 0.5 0.92
122 4UW 0.5 0.809524
123 AOC 0.5 0.769231
124 JB6 0.495495 0.851852
125 A4D 0.494382 0.766234
126 ADN 0.494253 0.789474
127 XYA 0.494253 0.789474
128 RAB 0.494253 0.789474
129 YLC 0.491667 0.833333
130 NA7 0.490909 0.897436
131 7D3 0.489796 0.848101
132 AYB 0.487805 0.804598
133 A A 0.486486 0.883117
134 52H 0.485981 0.736264
135 ITT 0.485149 0.881579
136 7D4 0.485149 0.848101
137 A2P 0.484848 0.893333
138 TYM 0.483333 0.85
139 5N5 0.483146 0.766234
140 ATP A A A 0.482456 0.87013
141 G5A 0.480769 0.736264
142 NAD 0.48 0.871795
143 YLA 0.479675 0.813953
144 AR6 AR6 0.478632 0.858974
145 7MD 0.478632 0.855422
146 EP4 0.478261 0.707317
147 5CD 0.477778 0.776316
148 SSA 0.476636 0.755556
149 TAD 0.474576 0.831325
150 A3D 0.472441 0.860759
151 AHZ 0.470588 0.790698
152 ARG AMP 0.470588 0.823529
153 A3P 0.47 0.906667
154 NAE 0.469231 0.839506
155 3AM 0.46875 0.868421
156 TSB 0.46789 0.772727
157 53H 0.46789 0.736264
158 A5A 0.46729 0.761364
159 TYR AMP 0.465517 0.82716
160 AVV 0.463636 0.911392
161 P1H 0.463235 0.823529
162 7D5 0.463158 0.822785
163 YLY 0.461538 0.804598
164 AMP DBH 0.461538 0.8375
165 ODP 0.460317 0.853659
166 P5A 0.460177 0.741935
167 KAA 0.460177 0.75
168 6RE 0.459184 0.73494
169 AF3 ADP 3PG 0.459016 0.853659
170 ALF ADP 3PG 0.459016 0.853659
171 LA8 ALF 3PG 0.459016 0.853659
172 54H 0.458716 0.744444
173 VMS 0.458716 0.744444
174 3DH 0.458333 0.725
175 6AD 0.457944 0.853659
176 PPS 0.457944 0.821429
177 M2T 0.457447 0.690476
178 DTA 0.457447 0.7375
179 NVA LMS 0.455357 0.73913
180 7MC 0.455285 0.835294
181 EAD 0.455224 0.821429
182 NAQ 0.454545 0.819277
183 DSH 0.454545 0.722892
184 LPA AMP 0.454545 0.811765
185 5CA 0.454545 0.755556
186 DZD 0.453125 0.831325
187 MTA 0.452632 0.725
188 5X8 0.451923 0.716049
189 ZID 0.451128 0.860759
190 N0B 0.451128 0.813953
191 M24 0.450382 0.865854
192 J7C 0.45 0.743902
193 A3N 0.45 0.7375
194 ZAS 0.44898 0.719512
195 NJP 0.448819 0.886076
196 V3L 0.448598 0.907895
197 DSZ 0.446429 0.755556
198 NSS 0.446429 0.755556
199 LSS 0.446429 0.72043
200 S4M 0.445545 0.666667
201 GJV 0.445545 0.746988
202 2AM 0.443299 0.881579
203 SFD 0.440559 0.69697
204 AV2 0.440367 0.858974
205 FDA 0.439716 0.786517
206 PO4 PO4 A A A A PO4 0.438596 0.844156
207 LEU LMS 0.438596 0.72043
208 SFG 0.438095 0.725
209 6FA 0.43662 0.793103
210 FB0 0.435714 0.8
211 NDC 0.435714 0.864198
212 IMO 0.435644 0.868421
213 3AT 0.435185 0.907895
214 NAJ PZO 0.435115 0.797619
215 GSU 0.434783 0.755556
216 0WD 0.434109 0.864198
217 4TA 0.434109 0.761364
218 NPW 0.433071 0.855422
219 NDP 0.433071 0.864198
220 NDE 0.431655 0.873418
221 EEM 0.431193 0.670455
222 FAD 0.430556 0.802326
223 FAS 0.430556 0.802326
224 OVE 0.43 0.848101
225 NZQ 0.429688 0.853659
226 TXP 0.429688 0.864198
227 62F 0.428571 0.811765
228 YSA 0.428571 0.736264
229 MAO 0.427184 0.735632
230 NAD IBO 0.426357 0.817073
231 FAY 0.425676 0.811765
232 P5F 0.424837 0.777778
233 DAT 0.424528 0.848101
234 649 0.424 0.741935
235 G A A A 0.423077 0.819277
236 5AD 0.422222 0.697368
237 DTP 0.422018 0.848101
238 7C5 0.421488 0.768293
239 7DD 0.419048 0.92
240 FNK 0.418919 0.76087
241 SA8 0.416667 0.686047
242 A5D 0.416667 0.7375
243 MHZ 0.415094 0.696629
244 0T1 0.414815 0.818182
245 4YB 0.414634 0.73913
246 RFL 0.413333 0.775281
247 SAI 0.412844 0.710843
248 6C6 0.412844 0.873418
249 SAH 0.412844 0.719512
250 XNP 0.412214 0.843373
251 NAJ PYZ 0.411765 0.843373
252 MCD 0.411348 0.8
253 S7M 0.410714 0.670455
254 DCA 0.410448 0.797753
255 ETB 0.410448 0.806818
256 FCX 0.410072 0.852273
257 FAM 0.410072 0.862069
258 NIA 0.41 0.77381
259 6IA 0.409091 0.809524
260 U A G G 0.409091 0.829268
261 AMP NAD 0.408759 0.82716
262 0UM 0.408696 0.697674
263 7DT 0.407407 0.92
264 APU 0.40625 0.839506
265 AMX 0.405797 0.827586
266 Z5A 0.405797 0.736264
267 30N 0.405797 0.75
268 A7D 0.40566 0.75
269 AAT 0.405405 0.705882
270 128 0.404762 0.733333
271 COA 0.404412 0.818182
272 Y3J 0.404255 0.746667
273 GGZ 0.403509 0.776471
274 CMX 0.402878 0.818182
275 SCO 0.402878 0.818182
276 2SA 0.401786 0.873418
277 A6D 0.401709 0.681818
278 K15 0.401709 0.681818
279 WSA 0.401575 0.744444
280 CA6 0.401408 0.727273
281 71V 0.4 0.851852
282 6K6 0.4 0.87013
283 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: 28
This union binding pocket(no: 1) in the query (biounit: 16pk.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZGS XMM 0.004242 0.46416 2.16867
2 2ZWS PLM 0.02298 0.44676 2.16867
3 1YBH P22 0.02436 0.4187 2.89157
4 2NVK NAP 0.04448 0.41217 4.09639
5 2HYR BGC GLC 0.01594 0.4225 4.09836
6 2GUD MAN 0.02239 0.41565 4.09836
7 2GUC MAN 0.02473 0.41553 4.09836
8 2NU5 NAG 0.02845 0.41333 4.09836
9 2NUO BGC 0.04726 0.40223 4.09836
10 1P4V GLY 0.03714 0.41827 5.42373
11 3S6X SIA GAL BGC 0.0191 0.43601 5.53846
12 1GXS BEZ 0.0466 0.41194 5.55556
13 2BOS GLA GAL GLC NBU 0.03127 0.42248 5.88235
14 2BOS GLA GAL GLC 0.03418 0.42114 5.88235
15 4K7O EKZ 0.001631 0.50003 5.95238
16 1PU7 39A 0.04368 0.40505 5.9633
17 1C3M MAN MAN 0.03011 0.40952 6.12245
18 1UGX GAL MGC 0.04267 0.40937 6.76692
19 1FQK ALF 0.04206 0.41368 6.80272
20 2GN3 MAN 0.02716 0.43302 7.14286
21 2GN3 MMA 0.03031 0.43077 7.14286
22 2GMP NAG MAN 0.0349 0.41722 7.14286
23 2GNB MAN 0.04859 0.41722 7.14286
24 5JBE MAL 0.04923 0.41357 8.19277
25 2WOE AR6 0.02008 0.40073 9.36455
26 5TE1 7A2 0.04095 0.41034 9.87952
27 4N82 FMN 0.02782 0.4025 10.1124
28 3GFS FMN 0.03959 0.40414 12.6437
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