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 1VPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 13PK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 16PK - BIS C15 H22 F4 N5 O12 P3 c1nc(c2c(n....
4 1QPG - MAP C10 H16 Mg N6 O12 P3 c1nc(c2c(n....
5 3PGK - 3PG C3 H7 O7 P C([C@H](C(....
6 1PHP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
9 2WZC - ALF ADP 3PG n/a n/a
10 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 2WZD - AF3 ADP 3PG n/a n/a
13 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
15 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
16 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
17 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
19 2YBE - LA8 ALF 3PG n/a n/a
20 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
21 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
22 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
23 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 2CUN - 3PG C3 H7 O7 P C([C@H](C(....
26 3ZLB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
27 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BIS; Similar ligands found: 246
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 AP5 0.681818 0.907895
6 B4P 0.681818 0.907895
7 ADP 0.681818 0.933333
8 AR6 0.67033 0.907895
9 APR 0.67033 0.907895
10 M33 0.666667 0.896104
11 AD9 0.663043 0.909091
12 ATP 0.659341 0.933333
13 ACP 0.659341 0.909091
14 5FA 0.652174 0.933333
15 AQP 0.652174 0.933333
16 A22 0.649485 0.921053
17 ANP 0.648936 0.909091
18 AGS 0.645161 0.886076
19 SAP 0.645161 0.886076
20 PRX 0.634409 0.860759
21 A 0.632184 0.906667
22 AMP 0.632184 0.906667
23 ACQ 0.631579 0.909091
24 CA0 0.630435 0.884615
25 ADX 0.630435 0.821429
26 50T 0.623656 0.896104
27 ABM 0.611111 0.858974
28 SRA 0.606742 0.860759
29 A1R 0.60396 0.851852
30 AMP MG 0.6 0.835443
31 A12 0.597826 0.897436
32 AP2 0.597826 0.897436
33 25A 0.594059 0.907895
34 OAD 0.592233 0.884615
35 5AL 0.591837 0.871795
36 25L 0.590476 0.921053
37 ADQ 0.588235 0.884615
38 APC 0.583333 0.897436
39 TAT 0.581633 0.897436
40 1ZZ 0.580952 0.833333
41 3OD 0.580952 0.884615
42 SRP 0.58 0.85
43 ADP MG 0.578947 0.848101
44 AU1 0.578947 0.909091
45 BEF ADP 0.572917 0.873418
46 ADP BEF 0.572917 0.873418
47 PAJ 0.572816 0.831325
48 LAD 0.571429 0.853659
49 AHX 0.567308 0.841463
50 00A 0.567308 0.875
51 PTJ 0.566038 0.841463
52 ADV 0.561224 0.873418
53 RBY 0.561224 0.873418
54 ADP PO3 0.561224 0.881579
55 4AD 0.557692 0.8625
56 AMO 0.557692 0.873418
57 ATP MG 0.555556 0.848101
58 ALF ADP 0.554455 0.886076
59 ADP ALF 0.554455 0.886076
60 MAP 0.553398 0.886076
61 DLL 0.552381 0.871795
62 TXA 0.551402 0.873418
63 G3A 0.54955 0.864198
64 XAH 0.545455 0.833333
65 G5P 0.544643 0.864198
66 AFH 0.544643 0.9
67 PR8 0.542056 0.843373
68 GTA 0.539823 0.833333
69 NAI 0.53913 0.851852
70 UP5 0.53913 0.8625
71 NAX 0.53913 0.843373
72 NB8 0.537037 0.841463
73 ME8 0.537037 0.811765
74 FYA 0.537037 0.848101
75 SON 0.536082 0.873418
76 GAP 0.534653 0.8375
77 ADP VO4 0.533981 0.871795
78 ANP MG 0.533981 0.839506
79 ATR 0.53 0.906667
80 4TC 0.529915 0.841463
81 AP0 0.529915 0.841463
82 A2R 0.528846 0.921053
83 NXX 0.525862 0.873418
84 DND 0.525862 0.873418
85 TXD 0.525862 0.851852
86 ARU 0.523364 0.853659
87 YAP 0.522523 0.839506
88 FA5 0.522523 0.85
89 MYR AMP 0.518182 0.811765
90 ADJ 0.516667 0.823529
91 139 0.516667 0.821429
92 BTX 0.516393 0.835294
93 COD 0.516393 0.806818
94 A4P 0.512605 0.795455
95 BT5 0.512195 0.825581
96 5AS 0.510204 0.736264
97 DAL AMP 0.509434 0.848101
98 LAQ 0.508621 0.833333
99 IOT 0.508333 0.825581
100 2A5 0.504951 0.884615
101 ADP BMA 0.504587 0.860759
102 YLP 0.504274 0.813953
103 YLB 0.504202 0.813953
104 UPA 0.504202 0.851852
105 T5A 0.504132 0.793103
106 AOC 0.5 0.769231
107 CNA 0.5 0.873418
108 PAP 0.5 0.92
109 A4D 0.494382 0.766234
110 XYA 0.494253 0.789474
111 ADN 0.494253 0.789474
112 RAB 0.494253 0.789474
113 YLC 0.491667 0.833333
114 NA7 0.490909 0.897436
115 AYB 0.487805 0.804598
116 52H 0.485981 0.736264
117 ITT 0.485149 0.881579
118 A2P 0.484848 0.893333
119 TYM 0.483333 0.85
120 5N5 0.483146 0.766234
121 ATP A A A 0.482456 0.87013
122 G5A 0.480769 0.736264
123 NAD 0.48 0.871795
124 YLA 0.479675 0.813953
125 7MD 0.478632 0.855422
126 AR6 AR6 0.478632 0.858974
127 EP4 0.478261 0.707317
128 5CD 0.477778 0.776316
129 SSA 0.476636 0.755556
130 TAD 0.474576 0.831325
131 A3D 0.472441 0.860759
132 AHZ 0.470588 0.790698
133 A3P 0.47 0.906667
134 NAE 0.469231 0.839506
135 3AM 0.46875 0.868421
136 TSB 0.46789 0.772727
137 53H 0.46789 0.736264
138 A5A 0.46729 0.761364
139 AVV 0.463636 0.911392
140 P1H 0.463235 0.823529
141 AMP DBH 0.461538 0.8375
142 YLY 0.461538 0.804598
143 ODP 0.460317 0.853659
144 KAA 0.460177 0.75
145 P5A 0.460177 0.741935
146 LA8 ALF 3PG 0.459016 0.853659
147 AF3 ADP 3PG 0.459016 0.853659
148 ALF ADP 3PG 0.459016 0.853659
149 54H 0.458716 0.744444
150 VMS 0.458716 0.744444
151 3DH 0.458333 0.725
152 PPS 0.457944 0.821429
153 6AD 0.457944 0.853659
154 DTA 0.457447 0.7375
155 M2T 0.457447 0.690476
156 NVA LMS 0.455357 0.73913
157 7MC 0.455285 0.835294
158 EAD 0.455224 0.821429
159 NAQ 0.454545 0.819277
160 LPA AMP 0.454545 0.811765
161 5CA 0.454545 0.755556
162 DSH 0.454545 0.722892
163 DZD 0.453125 0.831325
164 MTA 0.452632 0.725
165 N0B 0.451128 0.813953
166 ZID 0.451128 0.860759
167 M24 0.450382 0.865854
168 A3N 0.45 0.7375
169 ZAS 0.44898 0.719512
170 NJP 0.448819 0.886076
171 V3L 0.448598 0.907895
172 NSS 0.446429 0.755556
173 DSZ 0.446429 0.755556
174 LSS 0.446429 0.72043
175 S4M 0.445545 0.666667
176 2AM 0.443299 0.881579
177 SFD 0.440559 0.69697
178 AV2 0.440367 0.858974
179 FDA 0.439716 0.786517
180 PO4 PO4 A A A A PO4 0.438596 0.844156
181 LEU LMS 0.438596 0.72043
182 SFG 0.438095 0.725
183 6FA 0.43662 0.793103
184 NDC 0.435714 0.864198
185 FB0 0.435714 0.8
186 IMO 0.435644 0.868421
187 3AT 0.435185 0.907895
188 NAJ PZO 0.435115 0.797619
189 GSU 0.434783 0.755556
190 0WD 0.434109 0.864198
191 4TA 0.434109 0.761364
192 NPW 0.433071 0.855422
193 NDP 0.433071 0.864198
194 NDE 0.431655 0.873418
195 EEM 0.431193 0.670455
196 FAD 0.430556 0.802326
197 FAS 0.430556 0.802326
198 OVE 0.43 0.848101
199 TXP 0.429688 0.864198
200 NZQ 0.429688 0.853659
201 YSA 0.428571 0.736264
202 MAO 0.427184 0.735632
203 NAD IBO 0.426357 0.817073
204 FAY 0.425676 0.811765
205 P5F 0.424837 0.777778
206 DAT 0.424528 0.848101
207 G A A A 0.423077 0.819277
208 5AD 0.422222 0.697368
209 DTP 0.422018 0.848101
210 FNK 0.418919 0.76087
211 SA8 0.416667 0.686047
212 A5D 0.416667 0.7375
213 MHZ 0.415094 0.696629
214 RFL 0.413333 0.775281
215 6C6 0.412844 0.873418
216 SAH 0.412844 0.719512
217 SAI 0.412844 0.710843
218 NAJ PYZ 0.411765 0.843373
219 MCD 0.411348 0.8
220 S7M 0.410714 0.670455
221 ETB 0.410448 0.806818
222 DCA 0.410448 0.797753
223 FAM 0.410072 0.862069
224 FCX 0.410072 0.852273
225 NIA 0.41 0.77381
226 6IA 0.409091 0.809524
227 AMP NAD 0.408759 0.82716
228 0UM 0.408696 0.697674
229 APU 0.40625 0.839506
230 AMX 0.405797 0.827586
231 30N 0.405797 0.75
232 Z5A 0.405797 0.736264
233 A7D 0.40566 0.75
234 AAT 0.405405 0.705882
235 128 0.404762 0.733333
236 COA 0.404412 0.818182
237 GGZ 0.403509 0.776471
238 CMX 0.402878 0.818182
239 SCO 0.402878 0.818182
240 2SA 0.401786 0.873418
241 K15 0.401709 0.681818
242 A6D 0.401709 0.681818
243 WSA 0.401575 0.744444
244 CA6 0.401408 0.727273
245 6K6 0.4 0.87013
246 12D 0.4 0.741573
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 16PK; Ligand: BIS; Similar sites found: 34
This union binding pocket (no: 1) in the query (biounit: 16pk.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 16PK BIS 5.476e-20 1
2 4O33 3PG 2.603e-09 0.6281
3 1PHP ADP 6.861e-10 0.51032
4 3ZLB ANP 4.704e-09 0.49885
5 1VPE ANP 7.474e-08 0.49311
6 1QPG MAP 2.135e-07 0.48736
7 3CH6 311 0.04678 0.37298
8 4J36 1HR 0.03179 0.36645
9 1EFV FAD 0.03917 0.34924
10 4QED NAP 0.02947 0.3458
11 1VPE 3PG 2.52e-05 0.33468
12 2P9T 3PG 3.239e-06 0.32851
13 1TLL FMN 0.04969 0.32682
14 3P48 DUP 0.01484 0.31993
15 2FCR FMN 0.02953 0.31915
16 1YOB FMN 0.04599 0.31905
17 1QPG 3PG 4.226e-09 0.31488
18 2AR6 NAG 0.0326 0.31247
19 3P48 DUP 0.0188 0.31187
20 2GUD BMA 0.01282 0.30926
21 3LL2 MAN 0.03033 0.30746
22 4CPZ ZMR 0.04836 0.3063
23 3G89 SAM 0.04225 0.305
24 3K56 IS3 0.04874 0.29536
25 4J51 N75 0.0287 0.2941
26 2B4G ORO 0.03 0.29199
27 2GL9 ASN 0.03331 0.28296
28 2P39 SCR 0.04858 0.28155
29 2D2F ADP 0.01245 0.27732
30 2GNM MAN 0.03455 0.27707
31 2GN3 MAN 0.01336 0.27389
32 2GJP MAL 0.04423 0.2719
33 2GUE NAG 0.03612 0.27
34 3CYQ AMU 0.04104 0.26492
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