Receptor
PDB id Resolution Class Description Source Keywords
4ZKL 2.34 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HUMAN HISTIDINE TRIAD NUCLEOTIDE-BINDIN 1 (HHINT1) COMPLEXED WITH JB419 (AP4A ANALOG) HOMO SAPIENS HINT HIT HYDROLASE PHOSPHORAMIDASE COMPLEX AP4A ANALOG
Ref.: CRYSTALLOGRAPHIC STUDIES OF THE COMPLEX OF HUMAN HI PROTEIN WITH A NON-HYDROLYZABLE ANALOG OF AP4A. INT.J.BIOL.MACROMOL. V. 87 62 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMP D:201;
B:201;
Valid;
Valid;
none;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc(...
JB6 B:202;
Valid;
none;
submit data
796.663 C24 H34 N10 O13 P2 S2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WA9 1.15 Å EC: 3.-.-.- HUMAN HISTIDINE TRIAD NUCLEOTIDE BINDING PROTEIN 1 (HHINT1) MUTANT NUCLEOSIDE D-ALA PHOSPHORAMIDATE SUBSTRATE COMPLEX HOMO SAPIENS HISTIDINE TRIAD HYDROLASE
Ref.: A CRYSTAL STRUCTURE BASED GUIDE TO THE DESIGN OF HU HISTIDINE TRIAD NUCLEOTIDE BINDING PROTEIN 1 (HHINT ACTIVATED PROTIDES. MOL. PHARM. V. 14 3987 2017
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 283 families.
1 6N3V Kd = 2.45 uM KB7 C13 H18 N6 O6 CCNC(=O)OC....
2 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
3 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
4 6N3W Kd = 1.56 uM KBJ C19 H22 N6 O6 c1ccc(cc1)....
5 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
6 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 6N3X Kd = 8.09 uM KBD C18 H20 N6 O6 c1ccc(cc1)....
8 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
9 4RHN - RIB C5 H10 O5 C([C@@H]1[....
10 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
12 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
13 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
14 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
15 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
16 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
17 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
18 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
19 6N3Y Kd = 3.65 uM HHJ C21 H23 N7 O6 c1ccc2c(c1....
20 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
21 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
22 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 235 families.
1 6N3V Kd = 2.45 uM KB7 C13 H18 N6 O6 CCNC(=O)OC....
2 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
3 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
4 6N3W Kd = 1.56 uM KBJ C19 H22 N6 O6 c1ccc(cc1)....
5 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
6 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 6N3X Kd = 8.09 uM KBD C18 H20 N6 O6 c1ccc(cc1)....
8 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
9 4RHN - RIB C5 H10 O5 C([C@@H]1[....
10 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
12 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
13 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
14 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
15 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
16 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
17 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
18 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
19 6N3Y Kd = 3.65 uM HHJ C21 H23 N7 O6 c1ccc2c(c1....
20 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
21 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
22 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
23 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
24 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 193 families.
1 6N3V Kd = 2.45 uM KB7 C13 H18 N6 O6 CCNC(=O)OC....
2 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
3 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
4 6N3W Kd = 1.56 uM KBJ C19 H22 N6 O6 c1ccc(cc1)....
5 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
6 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 6N3X Kd = 8.09 uM KBD C18 H20 N6 O6 c1ccc(cc1)....
8 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
9 4RHN - RIB C5 H10 O5 C([C@@H]1[....
10 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
12 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
13 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
14 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
15 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
16 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
17 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
18 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
19 6N3Y Kd = 3.65 uM HHJ C21 H23 N7 O6 c1ccc2c(c1....
20 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
21 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
22 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
23 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
24 3N1T - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
25 3N1S - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
26 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AMP; Similar ligands found: 422
No: Ligand ECFP6 Tc MDL keys Tc
1 AMP 1 1
2 A 1 1
3 45A 0.833333 0.943662
4 ABM 0.833333 0.943662
5 A2D 0.833333 0.943662
6 ADP 0.823529 0.971429
7 AP2 0.808824 0.931507
8 BA3 0.808824 0.943662
9 A12 0.808824 0.931507
10 SRA 0.80303 0.944444
11 AP5 0.797101 0.943662
12 B4P 0.797101 0.943662
13 HEJ 0.788732 0.971429
14 ATP 0.788732 0.971429
15 AT4 0.785714 0.931507
16 AN2 0.785714 0.957747
17 APC 0.777778 0.931507
18 AQP 0.777778 0.971429
19 5FA 0.777778 0.971429
20 AU1 0.774648 0.944444
21 CA0 0.774648 0.917808
22 M33 0.774648 0.930556
23 ADX 0.774648 0.848101
24 50T 0.763889 0.957747
25 KG4 0.763889 0.917808
26 ACP 0.763889 0.944444
27 ADP MG 0.760563 0.942857
28 25A 0.75641 0.971429
29 APR 0.753425 0.943662
30 AR6 0.753425 0.943662
31 PRX 0.753425 0.917808
32 ACQ 0.746667 0.944444
33 TAT 0.746667 0.931507
34 T99 0.746667 0.931507
35 ADV 0.743243 0.905405
36 SAP 0.743243 0.918919
37 AGS 0.743243 0.918919
38 AD9 0.743243 0.944444
39 RBY 0.743243 0.905405
40 ANP 0.723684 0.944444
41 ATP MG 0.72 0.942857
42 APC MG 0.72 0.916667
43 ADP PO3 0.72 0.942857
44 6YZ 0.717949 0.944444
45 8LE 0.714286 0.893333
46 5AL 0.714286 0.930556
47 SON 0.712329 0.931507
48 LMS 0.710145 0.825
49 RAB 0.709677 0.842857
50 ADN 0.709677 0.842857
51 XYA 0.709677 0.842857
52 HQG 0.708861 0.957747
53 ATF 0.705128 0.931507
54 GAP 0.701299 0.891892
55 A22 0.7 0.957747
56 SRP 0.696203 0.905405
57 8LH 0.696203 0.905405
58 7D5 0.691176 0.902778
59 A3P 0.684932 0.971014
60 A2P 0.684932 0.956522
61 ALF ADP 0.683544 0.868421
62 ADP ALF 0.683544 0.868421
63 ADQ 0.682927 0.917808
64 8LQ 0.679012 0.905405
65 MAP 0.679012 0.918919
66 VO4 ADP 0.675 0.930556
67 ADP VO4 0.675 0.930556
68 8QN 0.670732 0.930556
69 5SV 0.670732 0.87013
70 OOB 0.670732 0.930556
71 9ZD 0.670732 0.906667
72 9ZA 0.670732 0.906667
73 OZV 0.670732 0.943662
74 PTJ 0.670588 0.894737
75 AOC 0.666667 0.84507
76 AMO 0.662651 0.905405
77 4AD 0.662651 0.893333
78 A3R 0.662651 0.881579
79 A1R 0.662651 0.881579
80 PAJ 0.662651 0.858974
81 5N5 0.661538 0.816901
82 DAL AMP 0.658537 0.90411
83 IMO 0.657534 0.928571
84 DLL 0.654762 0.930556
85 AHX 0.654762 0.87013
86 00A 0.654762 0.881579
87 5AS 0.653333 0.776471
88 5CD 0.651515 0.828571
89 A4D 0.651515 0.816901
90 6MZ 0.648649 0.957143
91 9X8 0.647059 0.893333
92 3UK 0.647059 0.917808
93 OAD 0.647059 0.917808
94 ADP BMA 0.647059 0.891892
95 25L 0.643678 0.957747
96 B5V 0.639535 0.905405
97 WAQ 0.639535 0.881579
98 LAD 0.639535 0.858974
99 PR8 0.639535 0.848101
100 DTA 0.637681 0.808219
101 V3L 0.6375 0.971429
102 3DH 0.633803 0.794521
103 1ZZ 0.632184 0.8375
104 NB8 0.632184 0.87013
105 TXA 0.632184 0.905405
106 FYA 0.632184 0.930556
107 BIS 0.632184 0.906667
108 ME8 0.632184 0.8375
109 3OD 0.632184 0.917808
110 MTA 0.628571 0.794521
111 3AM 0.625 0.956522
112 EP4 0.623188 0.773333
113 A A 0.62069 0.971429
114 9SN 0.617977 0.87013
115 M2T 0.614286 0.753247
116 JB6 0.613636 0.881579
117 FA5 0.611111 0.905405
118 B5Y 0.611111 0.893333
119 YAP 0.611111 0.893333
120 B5M 0.611111 0.893333
121 H1Q 0.607595 0.929577
122 MYR AMP 0.606742 0.814815
123 G5A 0.604938 0.776471
124 XAH 0.604396 0.8375
125 4UV 0.597826 0.893333
126 71V 0.597403 0.906667
127 ATP A 0.593407 0.929577
128 ATP A A A 0.593407 0.929577
129 PAP 0.592593 0.957143
130 G3A 0.591398 0.894737
131 2AM 0.589041 0.942857
132 5X8 0.5875 0.783784
133 6RE 0.586667 0.779221
134 6C6 0.585366 0.905405
135 G5P 0.585106 0.894737
136 4UU 0.585106 0.893333
137 GA7 0.585106 0.905405
138 AFH 0.585106 0.858974
139 7D3 0.584416 0.878378
140 A5A 0.583333 0.804878
141 TSB 0.581395 0.795181
142 TYR AMP 0.580645 0.868421
143 AMP DBH 0.580645 0.891892
144 2A5 0.580247 0.891892
145 GTA 0.578947 0.860759
146 TAD 0.578947 0.858974
147 DQV 0.578947 0.930556
148 DSH 0.578947 0.74359
149 6IA 0.578313 0.858974
150 SSA 0.576471 0.776471
151 C2R 0.575342 0.876712
152 AMZ 0.575342 0.888889
153 7D4 0.575 0.878378
154 PGS 0.575 0.857143
155 ZAS 0.573333 0.786667
156 ATR 0.573171 0.942857
157 LAQ 0.572917 0.8375
158 J7C 0.571429 0.789474
159 AIR 0.571429 0.927536
160 A3N 0.571429 0.783784
161 AAM 0.571429 1
162 PPS 0.571429 0.848101
163 54H 0.569767 0.785714
164 52H 0.569767 0.776471
165 VMS 0.569767 0.785714
166 AR6 AR6 0.568421 0.916667
167 7MD 0.568421 0.8375
168 ARG AMP 0.568421 0.82716
169 48N 0.56701 0.87013
170 YLP 0.56701 0.817073
171 OVE 0.565789 0.90411
172 UPA 0.565657 0.881579
173 2SA 0.564706 0.905405
174 S4M 0.564103 0.682353
175 8X1 0.563218 0.75
176 5CA 0.563218 0.776471
177 53H 0.563218 0.776471
178 TXD 0.561224 0.881579
179 DND 0.561224 0.905405
180 NAI 0.561224 0.881579
181 UP5 0.561224 0.893333
182 NXX 0.561224 0.905405
183 NAX 0.561224 0.848101
184 4UW 0.561224 0.858974
185 6V0 0.561224 0.87013
186 NIA 0.56 0.820513
187 DA 0.558442 0.902778
188 D5M 0.558442 0.902778
189 MAO 0.556962 0.777778
190 AHZ 0.556701 0.814815
191 TXE 0.555556 0.881579
192 OMR 0.555556 0.82716
193 TYM 0.555556 0.905405
194 ITT 0.555556 0.915493
195 5AD 0.552239 0.768116
196 A2R 0.551724 0.957747
197 LPA AMP 0.55102 0.814815
198 NSS 0.550562 0.776471
199 DSZ 0.550562 0.776471
200 LSS 0.550562 0.758621
201 YLB 0.55 0.817073
202 YLC 0.55 0.8375
203 4TC 0.55 0.87013
204 AP0 0.55 0.87013
205 P5A 0.549451 0.741573
206 J4G 0.549451 0.918919
207 139 0.54902 0.848101
208 A4P 0.544554 0.819277
209 NVA LMS 0.544444 0.75
210 GJV 0.544304 0.769231
211 7D7 0.544118 0.763889
212 9K8 0.543478 0.711111
213 A7D 0.54321 0.797297
214 AF3 ADP 3PG 0.54 0.835443
215 6K6 0.539326 0.957143
216 IOT 0.539216 0.829268
217 LEU LMS 0.538462 0.75
218 A3G 0.538462 0.797297
219 A5D 0.535714 0.808219
220 7MC 0.534653 0.817073
221 YLA 0.533981 0.817073
222 T5A 0.533981 0.817073
223 ADJ 0.533981 0.82716
224 KAA 0.532609 0.75
225 GSU 0.532609 0.776471
226 7RA 0.531646 0.985507
227 SFG 0.53012 0.77027
228 HFD 0.529412 0.918919
229 JSQ 0.529412 0.918919
230 SAH 0.529412 0.763158
231 AYB 0.528846 0.807229
232 CNA 0.528846 0.905405
233 N6P 0.527473 0.942029
234 8BR 0.525 0.931507
235 F2R 0.52381 0.839506
236 80F 0.523364 0.817073
237 Y3J 0.521127 0.746479
238 YSA 0.520833 0.776471
239 7RP 0.518987 0.955882
240 NAD 0.518868 0.930556
241 G A A A 0.518868 0.87013
242 COD 0.518868 0.788235
243 BTX 0.518868 0.839506
244 MHZ 0.518072 0.714286
245 SA8 0.517647 0.725
246 6AD 0.517241 0.883117
247 BT5 0.514019 0.829268
248 DZD 0.514019 0.858974
249 RMB 0.5125 0.898551
250 SAI 0.511628 0.753247
251 AV2 0.511364 0.890411
252 8PZ 0.510417 0.776471
253 A3D 0.509259 0.917808
254 A3S 0.506024 0.808219
255 3AT 0.505747 0.943662
256 SAM 0.505747 0.707317
257 SMM 0.505618 0.702381
258 NA7 0.505376 0.931507
259 B1U 0.505155 0.733333
260 AMP NAD 0.504673 0.90411
261 4TA 0.504673 0.804878
262 NO7 0.5 0.905405
263 G 0.5 0.905405
264 5GP 0.5 0.905405
265 NEC 0.5 0.743243
266 EEM 0.5 0.707317
267 AAT 0.5 0.725
268 M24 0.495495 0.848101
269 YLY 0.495495 0.807229
270 7C5 0.494949 0.815789
271 DAT 0.494118 0.878378
272 A3T 0.494118 0.819444
273 FAI 0.493827 0.888889
274 P2P 0.493827 0.928571
275 1RB 0.493671 0.911765
276 NAE 0.491071 0.893333
277 NAJ PZO 0.490909 0.846154
278 U A 0.490909 0.906667
279 A G 0.490741 0.881579
280 KOY 0.490196 0.8
281 LQJ 0.489796 0.916667
282 TM1 0.489583 0.771084
283 A A A 0.489362 0.90411
284 A6D 0.489362 0.740741
285 PO4 PO4 A A A A PO4 0.489362 0.901408
286 S7M 0.488889 0.707317
287 DTP 0.488636 0.878378
288 RBZ 0.4875 0.873239
289 101 0.4875 0.902778
290 EAD 0.486957 0.848101
291 NAQ 0.486726 0.87013
292 U A G G 0.486239 0.881579
293 4YB 0.485149 0.758621
294 NDE 0.483051 0.931507
295 ZID 0.482456 0.917808
296 N0B 0.482456 0.817073
297 N5O 0.481481 0.76
298 WSA 0.480769 0.785714
299 RGT 0.479592 0.931507
300 ARU 0.478723 0.835443
301 GGZ 0.478261 0.8
302 JLN 0.47561 0.863014
303 ANZ 0.475248 0.820513
304 ACK 0.475 0.885714
305 QQY 0.475 0.837838
306 NAJ PYZ 0.473684 0.804878
307 GEK 0.473118 0.734177
308 AVV 0.473118 0.87013
309 S8M 0.473118 0.779221
310 3AD 0.472973 0.828571
311 A U 0.471698 0.868421
312 P1H 0.470588 0.82716
313 N5A 0.46988 0.733333
314 0UM 0.468085 0.716049
315 RVP 0.467532 0.847222
316 649 0.466667 0.741573
317 Z5A 0.465517 0.776471
318 PMO 0.464286 0.873239
319 SXZ 0.463918 0.707317
320 62X 0.463158 0.682353
321 QQX 0.4625 0.826667
322 8Q2 0.462264 0.75
323 2VA 0.45977 0.797297
324 IMP 0.458824 0.90411
325 CC5 0.458333 0.84058
326 K15 0.458333 0.698795
327 AS 0.457831 0.855263
328 DDS 0.455556 0.851351
329 V1N 0.455446 0.943662
330 NJP 0.454545 0.918919
331 7DD 0.453488 0.957143
332 G7M 0.453488 0.87013
333 93A 0.453488 0.804878
334 3D1 0.453333 0.77027
335 3L1 0.453333 0.77027
336 EO7 0.452381 0.785714
337 NDC 0.45082 0.87013
338 FB0 0.45082 0.781609
339 0WD 0.45045 0.894737
340 NVA 2AD 0.449438 0.75641
341 2FA 0.447368 0.810811
342 26A 0.447368 0.76
343 CMP 0.447059 0.927536
344 2BA 0.447059 0.914286
345 D3Y 0.446809 0.786667
346 VRT 0.444444 0.766234
347 APU 0.444444 0.893333
348 KB1 0.444444 0.716049
349 SO8 0.444444 0.786667
350 FDA 0.443548 0.809524
351 PUA 0.443478 0.858974
352 ODP 0.441441 0.883117
353 6FA 0.44 0.817073
354 103 0.439024 0.861111
355 RP1 0.439024 0.864865
356 SP1 0.439024 0.864865
357 3NZ 0.438776 0.779221
358 A C A C 0.438596 0.846154
359 7DT 0.438202 0.957143
360 NDP 0.436364 0.894737
361 NPW 0.436364 0.860759
362 MTP 0.434211 0.727273
363 FAD 0.433071 0.82716
364 SFD 0.433071 0.712766
365 FAS 0.433071 0.82716
366 ZZB 0.432432 0.792683
367 NZQ 0.432432 0.883117
368 IRN 0.432432 0.867647
369 TXP 0.432432 0.894737
370 62F 0.430769 0.8375
371 FNK 0.430769 0.781609
372 128 0.429907 0.752941
373 PAX 0.428571 0.82716
374 6MD 0.428571 0.805556
375 1DA 0.428571 0.842857
376 9BG 0.428571 0.87013
377 SLU 0.426087 0.767442
378 XNP 0.424779 0.848101
379 HZ2 0.424528 0.728395
380 12D 0.424528 0.761905
381 5F1 0.423077 0.72973
382 ETB 0.422414 0.809524
383 DCA 0.422414 0.8
384 F0P 0.422018 0.725
385 ERJ 0.421687 0.777778
386 GUO 0.421053 0.864865
387 WMP 0.421053 0.864865
388 OZP 0.420561 0.725
389 FAY 0.416667 0.8375
390 HY8 0.416667 0.728395
391 38Y 0.415929 0.804878
392 5J9 0.415842 0.728395
393 0T1 0.415254 0.8
394 COA 0.415254 0.8
395 KH3 0.415094 0.690476
396 N01 0.413793 0.90411
397 FMP 0.413793 0.871429
398 U A C C 0.413793 0.857143
399 RFL 0.413534 0.797619
400 NMN AMP PO4 0.412281 0.868421
401 GP2 0.408602 0.858974
402 GDP 0.408602 0.893333
403 NAP 0.408333 0.944444
404 NOC 0.407895 0.760563
405 2ER 0.405941 0.831169
406 1PR 0.405941 0.820513
407 P5F 0.405797 0.8
408 30N 0.404959 0.731183
409 CAO 0.404959 0.772727
410 COS 0.404959 0.781609
411 AMX 0.404959 0.809524
412 TAP 0.404959 0.906667
413 XMP 0.402299 0.891892
414 G2P 0.402062 0.858974
415 APC G U 0.401709 0.833333
416 CMX 0.401639 0.8
417 SCO 0.401639 0.8
418 U A A U 0.401639 0.906667
419 NA0 0.401639 0.931507
420 9JJ 0.40146 0.8375
421 F2N 0.4 0.790698
422 N37 0.4 0.730769
Ligand no: 2; Ligand: JB6; Similar ligands found: 262
No: Ligand ECFP6 Tc MDL keys Tc
1 JB6 1 1
2 T99 0.614583 0.922078
3 TAT 0.614583 0.922078
4 AMP 0.613636 0.881579
5 A 0.613636 0.881579
6 AT4 0.602151 0.922078
7 ABM 0.593407 0.858974
8 A2D 0.593407 0.907895
9 45A 0.593407 0.858974
10 AN2 0.585106 0.871795
11 AP2 0.580645 0.873418
12 BA3 0.580645 0.907895
13 A12 0.580645 0.873418
14 M33 0.578947 0.871795
15 B4P 0.574468 0.907895
16 ADP 0.574468 0.883117
17 AP5 0.574468 0.907895
18 ACP 0.572917 0.884615
19 SRA 0.571429 0.909091
20 ADP MG 0.568421 0.881579
21 AR6 0.56701 0.883117
22 PRX 0.56701 0.884615
23 APR 0.56701 0.883117
24 AU1 0.5625 0.860759
25 ADX 0.5625 0.843373
26 CA0 0.5625 0.860759
27 ADV 0.561224 0.873418
28 RBY 0.561224 0.873418
29 ATP 0.556701 0.883117
30 KG4 0.556701 0.860759
31 50T 0.556701 0.848101
32 HEJ 0.556701 0.883117
33 5FA 0.55102 0.883117
34 APC 0.55102 0.873418
35 AQP 0.55102 0.883117
36 ANP 0.55 0.860759
37 AD9 0.545455 0.860759
38 ADP PO3 0.545455 0.881579
39 ATP MG 0.545455 0.881579
40 SAP 0.545455 0.910256
41 APC MG 0.545455 0.858974
42 AGS 0.545455 0.910256
43 5AL 0.544554 0.871795
44 4AD 0.542857 0.8625
45 ADP ALF 0.539216 0.817073
46 ALF ADP 0.539216 0.817073
47 ATF 0.539216 0.85
48 8LQ 0.538462 0.873418
49 GAP 0.534653 0.8375
50 ACQ 0.534653 0.884615
51 SRP 0.533981 0.873418
52 8LH 0.533981 0.85
53 8QN 0.533333 0.871795
54 8LE 0.529412 0.839506
55 PAJ 0.528302 0.809524
56 LMS 0.526882 0.821429
57 DAL AMP 0.52381 0.848101
58 A22 0.52381 0.896104
59 FYA 0.522936 0.921053
60 TXA 0.522936 0.85
61 SON 0.520408 0.873418
62 VO4 ADP 0.519231 0.871795
63 6YZ 0.519231 0.884615
64 ADP VO4 0.519231 0.871795
65 OZV 0.518868 0.883117
66 9ZA 0.518868 0.829268
67 9ZD 0.518868 0.829268
68 5SV 0.518868 0.841463
69 25A 0.518868 0.907895
70 OAD 0.518519 0.860759
71 9X8 0.518519 0.886076
72 HQG 0.514286 0.871795
73 AMO 0.514019 0.873418
74 LAD 0.513761 0.853659
75 MAP 0.509434 0.839506
76 AHX 0.509259 0.841463
77 PTJ 0.509091 0.819277
78 6RE 0.505263 0.73494
79 OOB 0.504673 0.896104
80 7MD 0.504348 0.855422
81 ADQ 0.5 0.884615
82 AOC 0.5 0.769231
83 A A 0.5 0.883117
84 PR8 0.5 0.865854
85 5N5 0.5 0.74359
86 A3R 0.5 0.875
87 A1R 0.5 0.875
88 3OD 0.495495 0.860759
89 BIS 0.495495 0.851852
90 ME8 0.495495 0.855422
91 NB8 0.495495 0.841463
92 DLL 0.495413 0.896104
93 00A 0.495413 0.851852
94 5AS 0.494949 0.795455
95 J7C 0.494845 0.743902
96 EP4 0.494505 0.707317
97 A4D 0.494382 0.766234
98 XYA 0.494253 0.766234
99 ADN 0.494253 0.766234
100 RAB 0.494253 0.766234
101 AFH 0.491379 0.853659
102 XAH 0.491228 0.833333
103 25L 0.491071 0.896104
104 ADP BMA 0.490909 0.860759
105 3UK 0.490909 0.884615
106 AMP DBH 0.486957 0.8375
107 9SN 0.486726 0.841463
108 WAQ 0.486486 0.898734
109 B5V 0.486486 0.873418
110 AF3 ADP 3PG 0.483333 0.809524
111 YAP 0.482456 0.886076
112 B5Y 0.482456 0.8625
113 FA5 0.482456 0.897436
114 1ZZ 0.482143 0.833333
115 TSB 0.481481 0.793103
116 48N 0.478992 0.841463
117 YLP 0.478992 0.835294
118 GA7 0.478632 0.873418
119 MYR AMP 0.477876 0.811765
120 5CD 0.477778 0.753247
121 AYB 0.475806 0.825581
122 GJV 0.474747 0.72619
123 TYR AMP 0.474138 0.8625
124 52H 0.472222 0.775281
125 LAQ 0.470588 0.901235
126 G3A 0.470085 0.841463
127 B5M 0.469565 0.8625
128 ATP A 0.469565 0.894737
129 ATP A A A 0.469565 0.894737
130 5CA 0.46789 0.795455
131 A5A 0.46729 0.802326
132 YLB 0.467213 0.835294
133 UPA 0.467213 0.851852
134 AP0 0.467213 0.841463
135 YLC 0.467213 0.833333
136 LPA AMP 0.466667 0.878049
137 G5A 0.466667 0.795455
138 4UU 0.466102 0.8625
139 AR6 AR6 0.466102 0.883117
140 ARG AMP 0.466102 0.802326
141 G5P 0.466102 0.841463
142 H1Q 0.466019 0.846154
143 SSA 0.462963 0.795455
144 4UW 0.46281 0.831325
145 4UV 0.461538 0.8625
146 IOT 0.459677 0.825581
147 OMR 0.459016 0.823529
148 VMS 0.458716 0.784091
149 54H 0.458716 0.784091
150 3DH 0.458333 0.746835
151 AHZ 0.458333 0.833333
152 M2T 0.457447 0.710843
153 DTA 0.457447 0.805195
154 YLA 0.456 0.835294
155 ADJ 0.456 0.845238
156 A2P 0.455446 0.868421
157 A3P 0.455446 0.881579
158 MAO 0.455446 0.755814
159 NVA LMS 0.455357 0.788889
160 7MC 0.455285 0.835294
161 53H 0.454545 0.775281
162 MTA 0.452632 0.746835
163 NAX 0.45082 0.865854
164 UP5 0.45082 0.8625
165 6V0 0.45082 0.841463
166 NAI 0.45082 0.851852
167 TXD 0.45082 0.875
168 DQV 0.45 0.896104
169 TAD 0.45 0.876543
170 A3N 0.45 0.716049
171 GTA 0.45 0.811765
172 7D5 0.447917 0.8
173 KAA 0.447368 0.788889
174 TYM 0.447154 0.897436
175 TXE 0.447154 0.875
176 DSZ 0.446429 0.795455
177 LSS 0.446429 0.777778
178 NSS 0.446429 0.795455
179 COD 0.445312 0.827586
180 BTX 0.445312 0.879518
181 8PZ 0.444444 0.816092
182 OVE 0.444444 0.871795
183 4TC 0.443548 0.864198
184 9K8 0.443478 0.75
185 8X1 0.441441 0.788889
186 YLY 0.439394 0.825581
187 DND 0.439024 0.873418
188 NXX 0.439024 0.873418
189 3AM 0.438776 0.844156
190 LEU LMS 0.438596 0.769231
191 5X8 0.438095 0.759494
192 IMO 0.435644 0.844156
193 V3L 0.435185 0.883117
194 P5A 0.434783 0.8
195 GSU 0.434783 0.816092
196 ZAS 0.434343 0.719512
197 2A5 0.433962 0.884615
198 A7D 0.432692 0.794872
199 A2R 0.432432 0.871795
200 S4M 0.431373 0.704545
201 BT5 0.430769 0.869048
202 ATR 0.429907 0.857143
203 PAP 0.429907 0.87013
204 SA8 0.429907 0.705882
205 YSA 0.428571 0.816092
206 A4P 0.428571 0.775281
207 2AM 0.428571 0.833333
208 F2R 0.426357 0.813953
209 DSH 0.425743 0.765432
210 SFG 0.424528 0.746835
211 SMM 0.423423 0.704545
212 S7M 0.423423 0.709302
213 AMP NAD 0.423077 0.871795
214 G A A A 0.423077 0.819277
215 SAM 0.422018 0.709302
216 T5A 0.421875 0.835294
217 139 0.421875 0.843373
218 Y3J 0.419355 0.679487
219 N0B 0.419118 0.857143
220 CNA 0.418605 0.873418
221 PPS 0.418182 0.821429
222 M24 0.41791 0.821429
223 6MZ 0.417476 0.846154
224 7D3 0.417476 0.802469
225 62X 0.417391 0.685393
226 80F 0.416667 0.857143
227 B1U 0.416667 0.752688
228 A3D 0.416667 0.884615
229 FB0 0.415493 0.78022
230 MHZ 0.415094 0.715909
231 7D4 0.415094 0.802469
232 2SA 0.414414 0.85
233 U A 0.413534 0.851852
234 71V 0.413462 0.851852
235 SAI 0.412844 0.731707
236 SAH 0.412844 0.7625
237 GEK 0.412281 0.756098
238 A G 0.412214 0.829268
239 4TA 0.412214 0.823529
240 NAD 0.412214 0.896104
241 NEC 0.411765 0.679012
242 A3T 0.411215 0.746835
243 J4G 0.410256 0.886076
244 8Q2 0.409449 0.788889
245 DZD 0.409091 0.876543
246 U A G G 0.409091 0.829268
247 5AD 0.406593 0.697368
248 EEM 0.405405 0.689655
249 6AD 0.405405 0.853659
250 NAE 0.404412 0.8625
251 A5D 0.40367 0.805195
252 KB1 0.403361 0.717647
253 NAJ PZO 0.402985 0.819277
254 EAD 0.402878 0.821429
255 ITT 0.401869 0.833333
256 PO4 PO4 A A A A PO4 0.401709 0.868421
257 WSA 0.401575 0.825581
258 NAQ 0.40146 0.841463
259 NDE 0.401408 0.873418
260 HFD 0.4 0.839506
261 FNK 0.4 0.78022
262 JSQ 0.4 0.839506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WA9; Ligand: 9ZD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5wa9.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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