Receptor
PDB id Resolution Class Description Source Keywords
1S5Z 2 Å EC: 2.7.4.6 NDP KINASE IN COMPLEX WITH ADENOSINE PHOSPHONOACETIC ACID DICTYOSTELIUM DISCOIDEUM TRANSFERASE
Ref.: ADENOSINE PHOSPHONOACETIC ACID IS SLOWLY METABOLIZED BY NDP KINASE. MED.CHEM. V. 1 529 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 C:1161;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
SON A:1160;
Valid;
none;
submit data
389.258 C12 H16 N5 O8 P c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1F3F 1.85 Å EC: 2.7.4.6 STRUCTURE OF THE H122G NUCLEOSIDE DIPHOSPHATE KINASE / D4T- TRIPHOSPHATE.MG COMPLEX DICTYOSTELIUM DISCOIDEUM NUCLEOSIDE DIPHOSPHATE KINASE ANTI-HIV NUCLEOSIDE ANALOGUEPHOSPHORYLATION CH...O BOND TRANSFERASE
Ref.: STRUCTURAL BASIS FOR ACTIVATION OF ALPHA-BORANOPHOS NUCLEOTIDE ANALOGUES TARGETING DRUG-RESISTANT REVER TRANSCRIPTASE. EMBO J. V. 19 3520 2000
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1F6T - TBD C10 H19 B N2 O10 P2 [BH3-][P@@....
2 1NDP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3FKB - TNM C9 H15 N5 O7 P2 C[C@H](Cn1....
4 1KDN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 1LWX - AZD C10 H15 N5 O10 P2 CC1=CN(C(=....
6 1NDC - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
7 2BEF - BEF ADP n/a n/a
8 1F3F Kd = 21.3 uM D4T C10 H15 N2 O13 P3 CC1=CN(C(=....
9 4CP5 Kd = 452 uM EOI C9 H16 N5 O9 P3 S C[C@H](Cn1....
10 1B4S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1S5Z - SON C12 H16 N5 O8 P c1nc(c2c(n....
12 1MN7 - ABT C10 H17 B N5 O12 P3 B=P(O)(OC[....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1F6T - TBD C10 H19 B N2 O10 P2 [BH3-][P@@....
2 1NDP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3FKB - TNM C9 H15 N5 O7 P2 C[C@H](Cn1....
4 1KDN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 1LWX - AZD C10 H15 N5 O10 P2 CC1=CN(C(=....
6 1NDC - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
7 2BEF - BEF ADP n/a n/a
8 1F3F Kd = 21.3 uM D4T C10 H15 N2 O13 P3 CC1=CN(C(=....
9 4CP5 Kd = 452 uM EOI C9 H16 N5 O9 P3 S C[C@H](Cn1....
10 1B4S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1S5Z - SON C12 H16 N5 O8 P c1nc(c2c(n....
12 1MN7 - ABT C10 H17 B N5 O12 P3 B=P(O)(OC[....
13 3NGU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 1WKL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 1ZS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 4UOG - YYY C9 H15 N3 O10 P2 C1[C@@H]([....
17 4UOH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1BE4 - PCG C10 H12 N5 O7 P c1nc2c(n1[....
19 3BBB - DG C10 H14 N5 O7 P c1nc2c(n1[....
20 1NUE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
21 1BHN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
22 2HVD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 1UCN Kd = 6 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 3BBF - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
25 2HVE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1F6T - TBD C10 H19 B N2 O10 P2 [BH3-][P@@....
2 1NDP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3FKB - TNM C9 H15 N5 O7 P2 C[C@H](Cn1....
4 1KDN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 1LWX - AZD C10 H15 N5 O10 P2 CC1=CN(C(=....
6 1NDC - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
7 2BEF - BEF ADP n/a n/a
8 1F3F Kd = 21.3 uM D4T C10 H15 N2 O13 P3 CC1=CN(C(=....
9 4CP5 Kd = 452 uM EOI C9 H16 N5 O9 P3 S C[C@H](Cn1....
10 1B4S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1S5Z - SON C12 H16 N5 O8 P c1nc(c2c(n....
12 1MN7 - ABT C10 H17 B N5 O12 P3 B=P(O)(OC[....
13 3EVO - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
14 3ELH - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
15 3GP9 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 3EJM - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
17 3FBB - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
18 3EMT - DGI C10 H15 N5 O10 P2 c1nc2c(n1[....
19 3FCV - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
20 3EIC - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
21 3EVM - YYY C9 H15 N3 O10 P2 C1[C@@H]([....
22 3B6B - DGI C10 H15 N5 O10 P2 c1nc2c(n1[....
23 3FCW - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
24 2B8Q - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
25 3DKD - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
26 3DDI - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
27 3FBE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
28 3ETM - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
29 3GPA - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
30 3ENA - DGI C10 H15 N5 O10 P2 c1nc2c(n1[....
31 3EM1 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
32 3EE3 - CDP MG n/a n/a
33 3NGU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
34 3Q86 - GTP MG n/a n/a
35 3Q8U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
36 3Q8V - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
37 1WKL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
38 1ZS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 4UOG - YYY C9 H15 N3 O10 P2 C1[C@@H]([....
40 4UOH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 2AZ3 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
42 1NHK - CMP C10 H12 N5 O6 P c1nc(c2c(n....
43 1NLK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 1BE4 - PCG C10 H12 N5 O7 P c1nc2c(n1[....
45 3BBB - DG C10 H14 N5 O7 P c1nc2c(n1[....
46 1NUE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
47 1BHN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
48 2HVD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 1UCN Kd = 6 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50 3BBF - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
51 2HVE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SON; Similar ligands found: 301
No: Ligand ECFP6 Tc MDL keys Tc
1 SON 1 1
2 A 0.712329 0.931507
3 AMP 0.712329 0.931507
4 A12 0.688312 0.946667
5 AP2 0.688312 0.946667
6 ABM 0.684211 0.881579
7 A2D 0.684211 0.906667
8 CA0 0.683544 0.933333
9 5AL 0.674699 0.945946
10 AMP MG 0.671053 0.857143
11 BA3 0.666667 0.906667
12 B4P 0.658228 0.906667
13 AP5 0.658228 0.906667
14 ADP 0.658228 0.932432
15 SRA 0.657895 0.883117
16 ACP 0.654321 0.933333
17 AN2 0.65 0.92
18 AOC 0.649351 0.789474
19 GAP 0.642857 0.907895
20 AU1 0.641975 0.907895
21 M33 0.641975 0.894737
22 ADX 0.641975 0.819277
23 ATP 0.634146 0.932432
24 50T 0.634146 0.894737
25 AR6 0.626506 0.932432
26 APC 0.626506 0.946667
27 AQP 0.626506 0.932432
28 APR 0.626506 0.932432
29 5FA 0.626506 0.932432
30 PRX 0.626506 0.858974
31 ADP MG 0.621951 0.87013
32 SRP 0.62069 0.946667
33 SAP 0.619048 0.884615
34 ADV 0.619048 0.946667
35 AD9 0.619048 0.907895
36 AGS 0.619048 0.884615
37 RBY 0.619048 0.946667
38 BEF ADP 0.614458 0.848101
39 ADP BEF 0.614458 0.848101
40 RAB 0.614286 0.786667
41 ADN 0.614286 0.786667
42 XYA 0.614286 0.786667
43 5CD 0.611111 0.773333
44 AMO 0.611111 0.946667
45 WAQ 0.608696 0.947368
46 TAT 0.604651 0.896104
47 ACQ 0.604651 0.933333
48 ANP 0.604651 0.907895
49 DLL 0.604396 0.945946
50 1ZZ 0.602151 0.876543
51 8QN 0.6 0.945946
52 OOB 0.6 0.945946
53 ADP PO3 0.6 0.905405
54 OAD 0.597826 0.933333
55 5AS 0.597561 0.752809
56 5N5 0.597222 0.763158
57 4AD 0.593407 0.934211
58 PAJ 0.593407 0.875
59 G5A 0.593023 0.793103
60 ATP MG 0.593023 0.87013
61 PR8 0.591398 0.911392
62 A5A 0.590909 0.8
63 ATF 0.590909 0.896104
64 A4D 0.589041 0.763158
65 TSB 0.588889 0.790698
66 DAL AMP 0.588889 0.92
67 00A 0.586957 0.897436
68 AHX 0.586957 0.886076
69 NB8 0.585106 0.910256
70 SSA 0.58427 0.793103
71 LEU LMS 0.580645 0.755556
72 3UK 0.580645 0.933333
73 MYR AMP 0.578947 0.853659
74 DTA 0.578947 0.779221
75 VMS 0.577778 0.781609
76 54H 0.577778 0.781609
77 52H 0.577778 0.772727
78 P5A 0.574468 0.777778
79 LAD 0.574468 0.923077
80 ADP ALF 0.573034 0.8375
81 ALF ADP 0.573034 0.8375
82 5CA 0.571429 0.793103
83 53H 0.571429 0.772727
84 MAP 0.571429 0.884615
85 A22 0.571429 0.92
86 TXA 0.568421 0.921053
87 ME8 0.568421 0.876543
88 PTJ 0.568421 0.910256
89 3OD 0.568421 0.933333
90 YAP 0.56701 0.934211
91 ANP MG 0.566667 0.860759
92 ADP VO4 0.566667 0.894737
93 VO4 ADP 0.566667 0.894737
94 EP4 0.565789 0.725
95 5SV 0.565217 0.839506
96 25A 0.565217 0.932432
97 DSZ 0.55914 0.813953
98 LSS 0.55914 0.775281
99 NSS 0.55914 0.793103
100 A1R 0.55914 0.897436
101 ADQ 0.55914 0.907895
102 M2T 0.558442 0.707317
103 GSU 0.557895 0.813953
104 3DH 0.556962 0.74359
105 9SN 0.556701 0.886076
106 4UV 0.555556 0.909091
107 NVA LMS 0.553191 0.755556
108 MTA 0.551282 0.74359
109 FA5 0.55102 0.946667
110 3AM 0.55 0.891892
111 7C5 0.55 0.833333
112 LAQ 0.54902 0.876543
113 XAH 0.545455 0.876543
114 TYR AMP 0.545455 0.896104
115 4UU 0.544554 0.909091
116 KAA 0.541667 0.786517
117 5X8 0.54023 0.802632
118 4UW 0.538462 0.875
119 DND 0.538462 0.921053
120 NXX 0.538462 0.921053
121 6RE 0.536585 0.753086
122 FYA 0.536082 0.894737
123 BIS 0.536082 0.873418
124 OMR 0.533333 0.865854
125 ADP BMA 0.53125 0.883117
126 25L 0.530612 0.92
127 YSA 0.53 0.793103
128 7MD 0.529412 0.876543
129 A3P 0.529412 0.931507
130 48N 0.528846 0.910256
131 LPA AMP 0.528846 0.853659
132 A A 0.525773 0.906667
133 7D5 0.525 0.868421
134 ZAS 0.52439 0.7375
135 TAD 0.524272 0.898734
136 A3N 0.52381 0.734177
137 NAI 0.52381 0.873418
138 J7C 0.52381 0.7625
139 SFG 0.522727 0.813333
140 5AD 0.520548 0.716216
141 JB6 0.520408 0.873418
142 IOT 0.518519 0.890244
143 2AM 0.518519 0.88
144 S4M 0.517647 0.681818
145 GJV 0.517647 0.743902
146 YLP 0.514286 0.878049
147 YLB 0.514019 0.878049
148 YLC 0.514019 0.9
149 NAD 0.513514 0.92
150 DSH 0.511905 0.740741
151 MAO 0.511628 0.77381
152 A2P 0.511628 0.917808
153 SA8 0.511111 0.765432
154 AMP DBH 0.509804 0.858974
155 NAX 0.509434 0.864198
156 6V0 0.509434 0.8625
157 TXD 0.509434 0.873418
158 CNA 0.509091 0.896104
159 BT5 0.508929 0.890244
160 SAH 0.505495 0.805195
161 SAI 0.505495 0.794872
162 ATP A A A 0.504951 0.893333
163 G3A 0.504854 0.886076
164 ARG AMP 0.504762 0.865854
165 AHZ 0.504762 0.831325
166 TYM 0.504673 0.946667
167 TXE 0.504673 0.873418
168 A3D 0.504425 0.907895
169 7MC 0.5 0.855422
170 SMM 0.5 0.741176
171 YLA 0.5 0.878049
172 SAM 0.5 0.746988
173 OVE 0.5 0.846154
174 AFH 0.5 0.875
175 G5P 0.5 0.886076
176 AYB 0.495495 0.86747
177 A4P 0.495413 0.813953
178 UP5 0.495327 0.884615
179 GTA 0.495238 0.853659
180 4YB 0.495238 0.795455
181 EEM 0.494624 0.746988
182 AAT 0.494624 0.722892
183 A5D 0.494505 0.779221
184 PAP 0.494505 0.918919
185 A3G 0.494118 0.792208
186 NEC 0.494118 0.717949
187 NAD IBO 0.491071 0.860759
188 ALF ADP 3PG 0.490741 0.875
189 AF3 ADP 3PG 0.490741 0.875
190 LA8 ALF 3PG 0.490741 0.875
191 649 0.490741 0.777778
192 COD 0.486726 0.825581
193 4TC 0.486239 0.886076
194 AR6 AR6 0.485714 0.906667
195 S7M 0.484211 0.746988
196 V3L 0.483871 0.958904
197 2A5 0.483516 0.883117
198 A7D 0.483146 0.792208
199 7D3 0.482759 0.87013
200 ZID 0.478992 0.907895
201 PPS 0.478723 0.819277
202 ATR 0.478261 0.905405
203 MHZ 0.477778 0.712644
204 7D4 0.477778 0.87013
205 WSA 0.477064 0.802326
206 NAE 0.474576 0.884615
207 Y3J 0.474359 0.697368
208 7D7 0.473684 0.736842
209 T5A 0.473214 0.855422
210 139 0.473214 0.864198
211 AP0 0.472727 0.839506
212 UPA 0.472727 0.873418
213 IMO 0.471264 0.891892
214 NAQ 0.470588 0.8625
215 DZD 0.469565 0.898734
216 GEK 0.469388 0.797468
217 AMP NAD 0.466667 0.896104
218 A3S 0.466667 0.802632
219 YLY 0.466102 0.86747
220 0UM 0.464646 0.756098
221 A2R 0.463918 0.945946
222 BTX 0.46087 0.878049
223 ADJ 0.460177 0.843373
224 62X 0.46 0.72093
225 NAJ PYZ 0.458333 0.841463
226 A3T 0.456522 0.789474
227 KB1 0.456311 0.756098
228 A6D 0.455446 0.717647
229 K15 0.455446 0.738095
230 N0B 0.454545 0.878049
231 M24 0.453782 0.864198
232 NAJ PZO 0.449153 0.839506
233 101 0.448276 0.868421
234 4TA 0.448276 0.843373
235 SXZ 0.446602 0.768293
236 ITT 0.445652 0.88
237 NDE 0.444444 0.921053
238 2SA 0.443299 0.946667
239 A A A 0.441176 0.92
240 NJP 0.439655 0.909091
241 3AT 0.4375 0.932432
242 NDC 0.4375 0.886076
243 G A A A 0.435897 0.8625
244 EAD 0.435484 0.841463
245 C2R 0.435294 0.893333
246 AMZ 0.435294 0.88
247 HYC 0.435115 0.761905
248 6AD 0.43299 0.851852
249 U A G G 0.432203 0.873418
250 3AD 0.432099 0.797297
251 NVA 2AD 0.431579 0.716049
252 D3Y 0.43 0.782051
253 71V 0.428571 0.85
254 AV2 0.428571 0.857143
255 PO4 PO4 A A A A PO4 0.427184 0.866667
256 NA7 0.427184 0.946667
257 6C6 0.427083 0.896104
258 DA 0.426966 0.893333
259 D5M 0.426966 0.893333
260 S8M 0.425743 0.775
261 2VA 0.425532 0.769231
262 SLU 0.425 0.764045
263 0WD 0.423729 0.886076
264 3NZ 0.423077 0.775
265 6IA 0.42268 0.829268
266 P1H 0.421875 0.821429
267 ACK 0.420455 0.826667
268 QQY 0.420455 0.78481
269 BS5 0.418803 0.731183
270 CC5 0.417722 0.808219
271 ARU 0.417476 0.807229
272 A U 0.417391 0.860759
273 GGZ 0.415842 0.77381
274 FB0 0.415385 0.818182
275 ODP 0.415254 0.875
276 PGS 0.414894 0.82716
277 KH3 0.414414 0.729412
278 N01 0.413223 0.894737
279 2BA 0.413043 0.878378
280 CMP 0.413043 0.864865
281 V1N 0.412844 0.906667
282 VRT 0.412371 0.7625
283 SO8 0.412371 0.759494
284 DAT 0.410526 0.894737
285 NDP 0.410256 0.886076
286 QQX 0.409091 0.775
287 NIA 0.409091 0.792683
288 DTP 0.408163 0.894737
289 NAP 0.408 0.933333
290 AAM 0.406593 0.931507
291 ANZ 0.405405 0.771084
292 PLP AAD 0.404959 0.736264
293 Z5A 0.404762 0.793103
294 RP1 0.404494 0.810127
295 103 0.404494 0.805195
296 SP1 0.404494 0.810127
297 NAD BBN 0.404412 0.811765
298 U A C C 0.401639 0.85
299 NA0 0.401575 0.921053
300 NMN AMP PO4 0.4 0.860759
301 SFD 0.4 0.729167
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1F3F; Ligand: D4T; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1f3f.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1F3F; Ligand: D4T; Similar sites found: 70
This union binding pocket(no: 2) in the query (biounit: 1f3f.bio1) has 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F8L GAL 0.02029 0.46715 None
2 4N7C AEF 0.02904 0.43116 None
3 3KMT SAH 0.03163 0.40072 None
4 3S9K CIT 0.03479 0.4636 1.69492
5 1BTN I3P 0.0276 0.45687 1.88679
6 3R51 MMA 0.01194 0.46453 1.93548
7 1WRA PC 0.04051 0.42358 1.93548
8 3QDY A2G GAL 0.00114 0.51214 2.0979
9 3QDT A2G GAL 0.003136 0.48866 2.0979
10 3QDY CBS 0.04067 0.42349 2.0979
11 1PX8 XYP 0.01243 0.43936 2.58065
12 4PPU TYR 0.04885 0.40623 2.58065
13 1JN2 SFP 0.00171 0.55699 3.22581
14 2EB5 OXL 0.01082 0.44764 3.22581
15 3U1T MLI 0.01765 0.44244 3.22581
16 2Z9V PXM 0.01751 0.42745 3.22581
17 2VDJ HSE 0.04481 0.4265 3.22581
18 1Y2W NAG 0.02348 0.43072 3.52113
19 2Q8H TF4 0.01132 0.46583 3.87097
20 1XX4 BAM 0.0305 0.44172 3.87097
21 3JQ3 ADP 0.01753 0.41902 3.87097
22 2Q1A 2KT 0.04718 0.41535 3.87097
23 2F2U M77 0.0352 0.40544 3.87097
24 3O2K QRP 0.04593 0.40021 4.21941
25 3SJ0 DXC 0.04889 0.41927 4.22535
26 3TKA CTN 0.006872 0.50947 4.51613
27 3ZPG 5GP 0.02309 0.44851 4.51613
28 3LTW HLZ 0.03109 0.42456 4.51613
29 1V6A TRE 0.02001 0.42928 4.81928
30 1XE7 GUN 0.01119 0.46609 5.16129
31 1I0Z OXM 0.01948 0.45265 5.16129
32 2XDQ MGX 0.04085 0.43456 5.16129
33 1ZZ7 S0H 0.01916 0.4256 5.16129
34 1QO0 BMD 0.03091 0.42469 5.16129
35 2HFK E4H 0.04019 0.41029 5.16129
36 3QP4 HL0 0.02757 0.40007 5.16129
37 1ULE GLA GAL NAG 0.03459 0.43263 5.33333
38 2OFE NAG 0.0286 0.4264 5.6338
39 2ZWS PLM 0.01098 0.48335 5.80645
40 2ZJF BSU 0.006228 0.43905 5.80645
41 4B9E FAH 0.02643 0.4333 5.80645
42 2JBH 5GP 0.03473 0.40939 5.80645
43 3GJB AKG 0.00479 0.44888 6.45161
44 1EB9 HBA 0.02972 0.40521 6.45161
45 1HSJ GLC 0.01608 0.4733 7.09677
46 3P3N AKG 0.01842 0.43604 7.09677
47 3CQ5 PMP 0.0278 0.41386 7.09677
48 1V7R CIT 0.02028 0.45893 7.74194
49 4LHM AZZ 0.006822 0.452 7.74194
50 1YOA FMN 0.01154 0.48205 8.1761
51 1T0S BML 0.0393 0.42961 8.3871
52 1Z44 NPO 0.0332 0.45409 9.03226
53 4F4S EFO 0.04523 0.40784 9.21053
54 1EYE PMM 0.03714 0.40096 9.67742
55 1DXY COI 0.04355 0.43299 10.3226
56 1Y42 TYR 0.0476 0.40677 10.9677
57 1ECM TSA 0.04163 0.40573 11.0092
58 1SC3 MLI 0.02873 0.437 11.6129
59 1Y7P RIP 0.003043 0.4752 12.2581
60 2GWD GLU 0.004383 0.45064 12.9032
61 2JFV FLC 0.04425 0.41677 12.9032
62 2NVK NAP 0.01338 0.43297 13.5484
63 2Y7G AAE 0.02563 0.40138 14.1935
64 1GJW MAL 0.0113 0.42753 15.4839
65 3I0O SMI 0.0178 0.43176 17.4194
66 4M51 BEZ 0.002936 0.49019 18.7097
67 4COQ SAN 0.03342 0.42297 19.3548
68 2Q09 DI6 0.01731 0.42334 21.2903
69 4RJK PYR 0.02702 0.45957 24.5161
70 3MAG 3MA 0.0179 0.46209 28.3871
Pocket No.: 3; Query (leader) PDB : 1F3F; Ligand: D4T; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1f3f.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1F3F; Ligand: D4D; Similar sites found: 86
This union binding pocket(no: 4) in the query (biounit: 1f3f.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F8L GAL 0.01121 0.46738 None
2 1UO5 PIH 0.03961 0.43522 None
3 2Y7P SAL 0.005853 0.43381 None
4 4JCA CIT 0.03179 0.43314 None
5 4N7C AEF 0.01487 0.43116 None
6 3UEC ALA ARG TPO LYS 0.04463 0.40732 None
7 3S9K CIT 0.004524 0.50035 1.69492
8 1BTN I3P 0.0112 0.47103 1.88679
9 1WRA PC 0.01213 0.43555 1.93548
10 3R51 MMA 0.04138 0.42013 1.93548
11 3QDY CBS 0.02122 0.42349 2.0979
12 3BY8 MLT 0.03989 0.40978 2.11268
13 1PX8 XYP 0.005795 0.43936 2.58065
14 1JN2 SFP 0.02477 0.47031 3.22581
15 2EB5 OXL 0.005136 0.44764 3.22581
16 3U1T MLI 0.008804 0.44244 3.22581
17 2Z9V PXM 0.005122 0.4364 3.22581
18 5RHN 8BR 0.0104 0.40208 3.47826
19 1Y2W NAG 0.01161 0.43072 3.52113
20 1C1L GAL BGC 0.01118 0.43731 3.64964
21 2QLX RM4 0.02548 0.41952 3.7037
22 1Y1A GSH 0.01319 0.46665 3.87097
23 2Q8H TF4 0.005819 0.46583 3.87097
24 1XX4 BAM 0.01644 0.44172 3.87097
25 2F2U M77 0.01625 0.40544 3.87097
26 4EXO PYR 0.04694 0.41141 4.10959
27 3O2K QRP 0.01111 0.41242 4.21941
28 3SJ0 DXC 0.02578 0.41927 4.22535
29 3TKA CTN 0.001154 0.521 4.51613
30 3ZPG 5GP 0.01228 0.44851 4.51613
31 1V6A TRE 0.003827 0.44767 4.81928
32 1I0Z OXM 0.01028 0.45265 5.16129
33 1XE7 GUN 0.01423 0.44509 5.16129
34 2XDQ MGX 0.02236 0.43456 5.16129
35 1ZZ7 S0H 0.008927 0.4256 5.16129
36 3F81 STT 0.03398 0.42476 5.16129
37 1QO0 BMD 0.01551 0.42469 5.16129
38 4M5P MLA 0.04653 0.42379 5.16129
39 2HFK E4H 0.01027 0.42287 5.16129
40 4M5P 23W 0.02902 0.42229 5.16129
41 1A5Z OXM 0.04193 0.41397 5.16129
42 1Y9Q MED 0.02813 0.41225 5.16129
43 4C6F DOR 0.01765 0.40392 5.16129
44 4C6F NCD 0.01765 0.40392 5.16129
45 3QP4 HL0 0.01171 0.40007 5.16129
46 1ULE GLA GAL NAG 0.01831 0.43263 5.33333
47 2OFE NAG 0.01429 0.4264 5.6338
48 2ZJF BSU 0.002595 0.43905 5.80645
49 2ZWS PLM 0.03784 0.43639 5.80645
50 4B9E FAH 0.01347 0.4333 5.80645
51 3GM5 CIT 0.02658 0.41344 5.80645
52 2JBH 5GP 0.01638 0.40939 5.80645
53 3DGB MUC 0.0146 0.40351 5.80645
54 3P7I P7I 0.002563 0.44983 6.45161
55 1EB9 HBA 0.01327 0.40521 6.45161
56 1HSJ GLC 0.007577 0.4773 7.09677
57 3P3N AKG 0.008985 0.43604 7.09677
58 3BHO B4P 0.03188 0.43307 7.09677
59 3I51 45C 0.0126 0.40614 7.09677
60 4JWX 1N4 0.02564 0.405 7.09677
61 1V7R CIT 0.011 0.45893 7.74194
62 4LHM AZZ 0.003082 0.452 7.74194
63 1YOA FMN 0.00321 0.49899 8.1761
64 1T0S BML 0.02095 0.42961 8.3871
65 3D2Y AH0 ALA FGA LYS 0.004449 0.40894 8.3871
66 1Z44 NPO 0.01893 0.45409 9.03226
67 1O9U ADZ 0.01511 0.44369 9.03226
68 2C5S AMP 0.0122 0.41497 9.03226
69 2ZJ5 ADP 0.03582 0.40263 9.67742
70 1Y42 TYR 0.0246 0.40582 10.9677
71 1MOQ GLP 0.007005 0.40167 10.9677
72 1ECM TSA 0.01987 0.40573 11.0092
73 1SC3 MLI 0.01507 0.437 11.6129
74 1Y7P RIP 0.03623 0.41728 12.2581
75 1W3R PYR 0.04221 0.41382 12.2581
76 2GWD GLU 0.001837 0.45064 12.9032
77 2JFV FLC 0.02267 0.41677 12.9032
78 2NVK NAP 0.006111 0.43297 13.5484
79 1GJW MAL 0.004872 0.42753 15.4839
80 1H0C AOA 0.03405 0.41323 16.129
81 3I0O SMI 0.008461 0.43176 17.4194
82 4M51 BEZ 0.001381 0.49019 18.7097
83 4COQ SAN 0.01684 0.42297 19.3548
84 2Q09 DI6 0.00783 0.42334 21.2903
85 4RJK PYR 0.03137 0.42054 24.5161
86 3MAG 3MA 0.009656 0.46209 28.3871
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