Receptor
PDB id Resolution Class Description Source Keywords
1B4S 2.5 Å EC: 2.7.4.6 STRUCTURE OF NUCLEOSIDE DIPHOSPHATE KINASE H122G MUTANT DICTYOSTELIUM DISCOIDEUM TRANSFERASE KINASE ATP-BINDING PHOSPHOTRANSFERASE
Ref.: NUCLEOPHILIC ACTIVATION BY POSITIONING IN PHOSPHORYL TRANSFER CATALYZED BY NUCLEOSIDE DIPHOSPHATE KINASE. BIOCHEMISTRY V. 38 4701 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:160;
B:160;
C:160;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
MG A:162;
B:162;
C:162;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:161;
B:161;
C:161;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
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: ADP; Similar ligands found: 435
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 ATP 0.9 1
3 A2D 0.895522 0.971831
4 AQP 0.887324 1
5 5FA 0.887324 1
6 AP5 0.884058 0.971831
7 B4P 0.884058 0.971831
8 BA3 0.869565 0.971831
9 AN2 0.84507 0.985915
10 M33 0.833333 0.958333
11 ACQ 0.826667 0.972222
12 A 0.823529 0.971429
13 AMP 0.823529 0.971429
14 ACP 0.821918 0.972222
15 AR6 0.810811 0.971831
16 APR 0.810811 0.971831
17 ANP 0.802632 0.972222
18 AD9 0.8 0.972222
19 AGS 0.8 0.945946
20 SAP 0.8 0.945946
21 ADX 0.783784 0.873418
22 CA0 0.783784 0.945205
23 TAT 0.779221 0.958904
24 AMP MG 0.774648 0.891892
25 50T 0.773333 0.958333
26 ABM 0.763889 0.917808
27 APC 0.763158 0.958904
28 PRX 0.763158 0.893333
29 ATF 0.759494 0.958904
30 A22 0.753086 0.985915
31 A12 0.743243 0.958904
32 AP2 0.743243 0.958904
33 ADP MG 0.736842 0.905405
34 SRA 0.736111 0.918919
35 ADQ 0.73494 0.945205
36 25L 0.732558 0.985915
37 ADP BEF 0.727273 0.881579
38 BEF ADP 0.727273 0.881579
39 5AL 0.725 0.931507
40 2A5 0.717949 0.918919
41 A1R 0.714286 0.907895
42 AU1 0.714286 0.972222
43 ADP PO3 0.708861 0.943662
44 PAP 0.708861 0.985714
45 ATR 0.708861 0.971429
46 SRP 0.707317 0.906667
47 7D3 0.706667 0.905405
48 25A 0.702381 0.971831
49 ATP MG 0.7 0.905405
50 OAD 0.697674 0.945205
51 RBY 0.6875 0.932432
52 ADV 0.6875 0.932432
53 00A 0.686047 0.883117
54 5SV 0.682353 0.848101
55 8QN 0.682353 0.931507
56 OOB 0.682353 0.931507
57 3OD 0.681818 0.945205
58 BIS 0.681818 0.933333
59 ADP ALF 0.674699 0.87013
60 ALF ADP 0.674699 0.87013
61 AMO 0.674419 0.932432
62 4AD 0.674419 0.92
63 PAJ 0.674419 0.884615
64 GAP 0.670732 0.893333
65 MAP 0.670588 0.945946
66 DLL 0.666667 0.931507
67 ANP MG 0.666667 0.894737
68 VO4 ADP 0.666667 0.931507
69 AHX 0.666667 0.896104
70 ADP VO4 0.666667 0.931507
71 PTJ 0.662921 0.896104
72 3UK 0.659091 0.918919
73 SON 0.658228 0.932432
74 LAD 0.651685 0.860759
75 WAQ 0.651685 0.883117
76 PR8 0.651685 0.85
77 ITT 0.65 0.943662
78 7D4 0.65 0.905405
79 G5P 0.648936 0.921053
80 RAB 0.647059 0.84507
81 ADN 0.647059 0.84507
82 XYA 0.647059 0.84507
83 TXA 0.644444 0.932432
84 1ZZ 0.644444 0.839506
85 ME8 0.644444 0.839506
86 NB8 0.644444 0.896104
87 FYA 0.644444 0.905405
88 6AD 0.642857 0.909091
89 ADP BMA 0.640449 0.918919
90 G3A 0.638298 0.921053
91 DAL AMP 0.632184 0.905405
92 AFH 0.631579 0.884615
93 9SN 0.630435 0.871795
94 GTA 0.625 0.886076
95 YAP 0.623656 0.894737
96 FA5 0.623656 0.906667
97 UP5 0.622449 0.92
98 XAH 0.617021 0.839506
99 AV2 0.616279 0.917808
100 AOC 0.615385 0.821918
101 48N 0.612245 0.896104
102 4UV 0.610526 0.894737
103 TXD 0.606061 0.907895
104 DND 0.606061 0.932432
105 NAX 0.606061 0.873418
106 NXX 0.606061 0.932432
107 NAI 0.606061 0.907895
108 6V0 0.606061 0.896104
109 5N5 0.605634 0.819444
110 5AS 0.604938 0.77907
111 A4P 0.60396 0.843373
112 DAT 0.60241 0.905405
113 A2R 0.602273 0.985915
114 TXE 0.6 0.907895
115 OMR 0.6 0.851852
116 4UU 0.597938 0.894737
117 A A 0.597826 0.944444
118 A4D 0.597222 0.819444
119 5CD 0.597222 0.805556
120 AP0 0.594059 0.896104
121 4TC 0.594059 0.896104
122 A3P 0.592593 0.971429
123 139 0.592233 0.873418
124 T5A 0.592233 0.841463
125 7D5 0.592105 0.878378
126 ATP A A A 0.589474 0.930556
127 LAQ 0.585859 0.839506
128 MYR AMP 0.585106 0.817073
129 YLP 0.58 0.819277
130 UPA 0.578431 0.907895
131 7DD 0.578313 0.985714
132 ADJ 0.576923 0.851852
133 3AM 0.576923 0.929577
134 COD 0.575472 0.811765
135 NAD 0.575472 0.931507
136 3AT 0.574713 0.971831
137 JB6 0.574468 0.883117
138 4UW 0.574257 0.860759
139 EP4 0.573333 0.753247
140 A2P 0.573171 0.957143
141 CNA 0.571429 0.932432
142 TYM 0.568627 0.906667
143 PPS 0.568182 0.873418
144 TYR AMP 0.56701 0.881579
145 DTA 0.565789 0.786667
146 M2T 0.565789 0.734177
147 AR6 AR6 0.565657 0.917808
148 A3D 0.564815 0.918919
149 3DH 0.564103 0.773333
150 G5A 0.563218 0.77907
151 YLB 0.563107 0.819277
152 YLC 0.563107 0.839506
153 AMP DBH 0.561224 0.893333
154 MTA 0.558442 0.773333
155 DTP 0.556818 0.905405
156 AHZ 0.554455 0.817073
157 NA7 0.553191 0.958904
158 IOT 0.552381 0.831325
159 7MD 0.55 0.8625
160 ZAS 0.55 0.766234
161 IMO 0.548781 0.929577
162 YLA 0.54717 0.819277
163 NAE 0.544643 0.894737
164 TAD 0.544554 0.884615
165 A5A 0.544444 0.807229
166 2AM 0.544304 0.943662
167 TSB 0.543478 0.819277
168 6RE 0.54321 0.759494
169 AYB 0.542056 0.809524
170 NAQ 0.539823 0.871795
171 V3L 0.539326 0.971831
172 ARG AMP 0.539216 0.829268
173 AF3 ADP 3PG 0.538462 0.8375
174 SSA 0.538462 0.8
175 LA8 ALF 3PG 0.538462 0.8375
176 ALF ADP 3PG 0.538462 0.8375
177 ZID 0.535088 0.918919
178 LPA AMP 0.533981 0.817073
179 54H 0.532609 0.788235
180 52H 0.532609 0.77907
181 VMS 0.532609 0.788235
182 BTX 0.53211 0.841463
183 J7C 0.53012 0.769231
184 A3N 0.53012 0.786667
185 5X8 0.528736 0.763158
186 BT5 0.527273 0.831325
187 5CA 0.526882 0.8
188 53H 0.526882 0.77907
189 ARU 0.526316 0.860759
190 EAD 0.525862 0.873418
191 RGT 0.525253 0.958904
192 OVE 0.52439 0.905405
193 S4M 0.52381 0.666667
194 7DT 0.522727 0.985714
195 GDP 0.522222 0.92
196 DDS 0.522222 0.878378
197 AVV 0.521277 0.896104
198 NDE 0.521008 0.932432
199 7MC 0.518868 0.841463
200 DSH 0.518072 0.725
201 MAO 0.517647 0.759036
202 LSS 0.515789 0.761364
203 DSZ 0.515789 0.8
204 NSS 0.515789 0.8
205 P5A 0.515464 0.744444
206 DZD 0.513514 0.884615
207 NVA LMS 0.510417 0.761364
208 12D 0.509615 0.785714
209 NAD IBO 0.509091 0.87013
210 M24 0.508772 0.85
211 YLY 0.508772 0.809524
212 P1H 0.508333 0.851852
213 5AD 0.506849 0.746479
214 GJV 0.505882 0.75
215 LEU LMS 0.505155 0.761364
216 G A A A 0.504505 0.871795
217 4TA 0.504505 0.807229
218 NAJ PZO 0.504425 0.848101
219 KAA 0.5 0.752809
220 NDC 0.5 0.871795
221 7D7 0.5 0.743243
222 71V 0.5 0.907895
223 A3G 0.5 0.8
224 128 0.5 0.776471
225 GSU 0.5 0.77907
226 N0B 0.495726 0.819277
227 NJP 0.495495 0.945946
228 ODP 0.495495 0.909091
229 2SA 0.494624 0.932432
230 6C6 0.494505 0.881579
231 SFG 0.494382 0.75
232 0WD 0.491071 0.921053
233 YSA 0.490196 0.77907
234 PO4 PO4 A A A A PO4 0.489796 0.902778
235 6IA 0.48913 0.8375
236 SAM 0.48913 0.690476
237 A7D 0.488636 0.776316
238 6FA 0.488 0.841463
239 FB0 0.487805 0.804598
240 NAJ PYZ 0.487179 0.85
241 IDP 0.483516 0.918919
242 A5D 0.483516 0.786667
243 SA8 0.483516 0.707317
244 MHZ 0.483146 0.697674
245 PGS 0.483146 0.883117
246 D5M 0.482353 0.878378
247 DA 0.482353 0.878378
248 NEC 0.482353 0.746667
249 NIA 0.481928 0.822785
250 Y3J 0.480519 0.726027
251 FAD 0.480315 0.851852
252 FAS 0.480315 0.851852
253 FDA 0.48 0.833333
254 N6P 0.479592 0.915493
255 GGZ 0.479167 0.825
256 SAH 0.478261 0.74359
257 SAI 0.478261 0.734177
258 NPW 0.477477 0.886076
259 NDP 0.477477 0.921053
260 AAM 0.476744 0.971429
261 AMZ 0.47561 0.916667
262 C2R 0.47561 0.90411
263 A A A 0.474747 0.905405
264 GTP 0.473684 0.92
265 U A G G 0.473684 0.883117
266 SMM 0.473684 0.686047
267 TXP 0.473214 0.921053
268 NZQ 0.473214 0.909091
269 A3S 0.47191 0.810811
270 AMP NAD 0.470588 0.881579
271 SFD 0.46875 0.734043
272 AIR 0.468354 0.901408
273 AAT 0.468085 0.707317
274 EEM 0.468085 0.690476
275 Z5A 0.466667 0.77907
276 7C5 0.466667 0.818182
277 J7V 0.466667 0.833333
278 62F 0.465649 0.8625
279 FAY 0.462121 0.8625
280 ETB 0.461538 0.833333
281 DCA 0.461538 0.823529
282 A3T 0.461538 0.821918
283 A6D 0.46 0.722892
284 A U 0.459459 0.87013
285 6K6 0.459184 0.930556
286 GEK 0.459184 0.7375
287 RFL 0.458647 0.821429
288 S7M 0.458333 0.690476
289 NAP 0.458333 0.945205
290 4YB 0.457944 0.761364
291 WSA 0.454545 0.788235
292 TAP 0.454545 0.907895
293 FNK 0.454545 0.804598
294 COA 0.453782 0.823529
295 0T1 0.453782 0.823529
296 101 0.453488 0.878378
297 XNP 0.452174 0.873418
298 NA0 0.45082 0.932432
299 7RP 0.448276 0.928571
300 GP3 0.446809 0.921053
301 TM1 0.446602 0.77381
302 APU 0.446429 0.894737
303 PUA 0.445378 0.884615
304 V1N 0.443396 0.917808
305 7RA 0.443182 0.957747
306 30N 0.442623 0.752688
307 CAO 0.442623 0.795455
308 AMX 0.442623 0.833333
309 COS 0.442623 0.804598
310 ACK 0.44186 0.861111
311 QQY 0.44186 0.815789
312 649 0.441441 0.744444
313 0UM 0.44 0.698795
314 NHD 0.439655 0.905405
315 CMX 0.439024 0.823529
316 SCO 0.439024 0.823529
317 GCP 0.438776 0.896104
318 8BR 0.438202 0.906667
319 GNH 0.4375 0.907895
320 3AD 0.4375 0.805556
321 62X 0.435644 0.666667
322 ACO 0.435484 0.795455
323 FCX 0.435484 0.795455
324 FAM 0.435484 0.804598
325 GNP 0.434343 0.896104
326 NMX 0.433071 0.76087
327 MGP 0.43299 0.884615
328 PLP AAD 0.432203 0.741573
329 26A 0.432099 0.763158
330 HAX 0.432 0.804598
331 K15 0.431373 0.682353
332 DG1 0.430894 0.921053
333 1DG 0.430894 0.921053
334 QQX 0.430233 0.805195
335 2VA 0.430108 0.8
336 S8M 0.43 0.759494
337 2MC 0.429688 0.769231
338 3KK 0.428571 0.804598
339 6G0 0.428571 0.884615
340 FYN 0.428571 0.823529
341 P5F 0.428571 0.823529
342 NAD BBN 0.428571 0.841463
343 U G A 0.427481 0.839506
344 AS 0.426966 0.833333
345 FAI 0.426966 0.916667
346 RMB 0.426966 0.873239
347 1RB 0.425287 0.885714
348 MCD 0.425197 0.804598
349 OXK 0.425197 0.804598
350 COK 0.425197 0.804598
351 CA6 0.425197 0.729167
352 SOP 0.425197 0.804598
353 G1R 0.424242 0.907895
354 CC5 0.423077 0.816901
355 SXZ 0.423077 0.710843
356 F2N 0.422535 0.813953
357 NAD CJ3 0.422222 0.811765
358 ANZ 0.422018 0.8
359 CMC 0.421875 0.804598
360 CO6 0.421875 0.804598
361 1VU 0.421875 0.795455
362 ZDA 0.421053 0.864865
363 GDD 0.420561 0.884615
364 GKE 0.420561 0.884615
365 GDC 0.420561 0.884615
366 NFD 0.420168 0.883117
367 GSP 0.42 0.873418
368 D3Y 0.42 0.789474
369 MC4 0.419847 0.76087
370 3L1 0.419753 0.773333
371 3D1 0.419753 0.773333
372 FA9 0.41958 0.864198
373 5GP 0.419355 0.906667
374 G 0.419355 0.906667
375 KB1 0.419048 0.698795
376 SCD 0.418605 0.823529
377 CAJ 0.418605 0.804598
378 2BA 0.417582 0.915493
379 CMP 0.417582 0.901408
380 SO8 0.416667 0.789474
381 N01 0.416667 0.905405
382 VRT 0.416667 0.769231
383 3HC 0.415385 0.813953
384 A1S 0.415385 0.804598
385 BCO 0.415385 0.804598
386 IVC 0.415385 0.813953
387 MLC 0.415385 0.804598
388 1HE 0.415385 0.786517
389 NMN AMP PO4 0.415254 0.87013
390 2FA 0.414634 0.813333
391 MGO 0.414141 0.860759
392 3NZ 0.413462 0.782051
393 MCA 0.412214 0.795455
394 CAA 0.412214 0.813953
395 YE1 0.412214 0.813953
396 COO 0.412214 0.804598
397 GAV 0.411765 0.884615
398 P2P 0.411111 0.902778
399 JLN 0.411111 0.890411
400 ZZB 0.410256 0.77381
401 CNV FAD 0.410072 0.793103
402 SCA 0.409091 0.804598
403 RP1 0.409091 0.842105
404 103 0.409091 0.837838
405 2CP 0.409091 0.795455
406 SP1 0.409091 0.842105
407 PAX 0.408 0.829268
408 FAD NBT 0.407143 0.75
409 NVA 2AD 0.40625 0.74359
410 COW 0.406015 0.795455
411 BYC 0.406015 0.804598
412 2KQ 0.406015 0.786517
413 COF 0.406015 0.786517
414 3CP 0.406015 0.804598
415 IRC 0.406015 0.813953
416 1GZ 0.406015 0.795455
417 HGG 0.406015 0.804598
418 CA8 0.406015 0.729167
419 G2P 0.405941 0.884615
420 SLU 0.404959 0.770115
421 U A C C 0.404959 0.858974
422 RBZ 0.404494 0.849315
423 1CZ 0.404412 0.795455
424 BCA 0.402985 0.795455
425 FAQ 0.402985 0.804598
426 4CA 0.402985 0.795455
427 MTP 0.402439 0.730769
428 8OD 0.402062 0.945205
429 CO7 0.401515 0.804598
430 DAL FAD PER 0.401408 0.809524
431 G2R 0.4 0.884615
432 HXC 0.4 0.786517
433 ENQ 0.4 0.916667
434 GMV 0.4 0.896104
435 GRA 0.4 0.804598
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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