Receptor
PDB id Resolution Class Description Source Keywords
1RZY 1.8 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF RABBIT HINT COMPLEXED WITH N- ETHYLSULFAMOYLADENOSINE ORYCTOLAGUS CUNICULUS HIT PROTEIN; PROTEIN-INHIBITOR COMPLEX HYDROLASE
Ref.: BIOCHEMICAL, CRYSTALLOGRAPHIC, AND MUTAGENIC CHARACTERIZATION OF HINT, THE AMP-LYSINE HYDROLASE, NOVEL SUBSTRATES AND INHIBITORS J.BIOL.CHEM. V. 279 18711 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5AS A:301;
Valid;
none;
Ki = 1.25 uM
374.373 C12 H18 N6 O6 S CCNS(...
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 312 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 261 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 214 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 (2D)
Ligand no: 1; Ligand: 5AS; Similar ligands found: 336
No: Ligand ECFP6 Tc MDL keys Tc
1 5AS 1 1
2 LMS 0.746479 0.939759
3 G5A 0.721519 0.930233
4 A5A 0.716049 0.940476
5 52H 0.698795 0.908046
6 VMS 0.698795 0.918605
7 54H 0.698795 0.918605
8 TSB 0.690476 0.929412
9 53H 0.690476 0.908046
10 SSA 0.686747 0.908046
11 NVA LMS 0.686047 0.898876
12 NSS 0.674419 0.886364
13 LSS 0.674419 0.88764
14 45A 0.671053 0.77907
15 ABM 0.671053 0.77907
16 5CA 0.670588 0.908046
17 8X1 0.670588 0.898876
18 DSZ 0.655172 0.886364
19 A 0.653333 0.776471
20 AMP 0.653333 0.776471
21 AMP MG 0.644737 0.764706
22 KAA 0.633333 0.898876
23 P5A 0.633333 0.910112
24 GSU 0.633333 0.886364
25 A2D 0.628205 0.77907
26 3DH 0.626667 0.717647
27 SRA 0.623377 0.802326
28 XYA 0.623188 0.714286
29 ADN 0.623188 0.714286
30 RAB 0.623188 0.714286
31 AOC 0.615385 0.697674
32 PRX 0.614458 0.802326
33 A12 0.6125 0.752809
34 BA3 0.6125 0.77907
35 AP2 0.6125 0.752809
36 M33 0.609756 0.790698
37 ADX 0.609756 0.894118
38 AU1 0.609756 0.781609
39 8PZ 0.606383 0.886364
40 5N5 0.605634 0.714286
41 B4P 0.604938 0.77907
42 AP5 0.604938 0.77907
43 ADP 0.604938 0.77907
44 LEU LMS 0.604396 0.815217
45 B1U 0.6 0.83871
46 YSA 0.6 0.886364
47 ADP BEF 0.597561 0.776471
48 SON 0.597561 0.752809
49 AT4 0.597561 0.793103
50 AN2 0.597561 0.790698
51 ADP MG 0.597561 0.776471
52 5CD 0.597222 0.682353
53 A4D 0.597222 0.714286
54 EP4 0.594595 0.681818
55 CA0 0.590361 0.761364
56 M2T 0.586667 0.685393
57 50T 0.583333 0.75
58 HEJ 0.583333 0.77907
59 KG4 0.583333 0.761364
60 ACP 0.583333 0.761364
61 H1Q 0.583333 0.767442
62 ATP 0.583333 0.77907
63 ANP MG 0.579545 0.790698
64 MTA 0.578947 0.697674
65 AQP 0.576471 0.77907
66 APC 0.576471 0.752809
67 APR 0.576471 0.77907
68 AR6 0.576471 0.77907
69 5FA 0.576471 0.77907
70 4YB 0.575758 0.866667
71 T99 0.574713 0.793103
72 TAT 0.574713 0.793103
73 ANP 0.574713 0.781609
74 AD9 0.569767 0.761364
75 AGS 0.569767 0.804598
76 ATP MG 0.569767 0.776471
77 RBY 0.569767 0.752809
78 ADV 0.569767 0.752809
79 ADP PO3 0.569767 0.776471
80 APC MG 0.569767 0.758621
81 V2G 0.568182 0.806818
82 5AL 0.568182 0.790698
83 8LE 0.568182 0.764045
84 DTA 0.565789 0.709302
85 BEF ADP 0.563218 0.758621
86 QA7 0.56044 0.764045
87 GAP 0.556818 0.781609
88 ACQ 0.556818 0.761364
89 8LH 0.555556 0.793103
90 5SV 0.554348 0.766667
91 9ZD 0.554348 0.775281
92 9ZA 0.554348 0.775281
93 WSA 0.553398 0.896552
94 649 0.553398 0.868132
95 9X8 0.553191 0.804598
96 A3N 0.548781 0.689655
97 8Q2 0.548077 0.857143
98 VO4 ADP 0.544444 0.761364
99 ALF ADP 0.544444 0.725275
100 ATF 0.544444 0.752809
101 A22 0.543478 0.770115
102 MAP 0.543478 0.764045
103 8LQ 0.543478 0.772727
104 DAL AMP 0.543478 0.770115
105 6RE 0.54321 0.67033
106 S4M 0.542169 0.680851
107 9K8 0.541667 0.778947
108 TXA 0.541667 0.772727
109 6YZ 0.538462 0.761364
110 SRP 0.538462 0.772727
111 8QN 0.537634 0.790698
112 25A 0.537634 0.77907
113 NEC 0.536585 0.694118
114 MAO 0.535714 0.709677
115 HQG 0.532609 0.770115
116 4AD 0.531915 0.744444
117 ADQ 0.531915 0.781609
118 A3R 0.531915 0.795455
119 PAJ 0.531915 0.758242
120 ZAS 0.530864 0.693182
121 J7C 0.53012 0.677778
122 5X8 0.528736 0.670455
123 5AD 0.527778 0.650602
124 DLL 0.526316 0.770115
125 AHX 0.526316 0.766667
126 1ZZ 0.525773 0.76087
127 GJV 0.52381 0.663043
128 OZV 0.521277 0.77907
129 OOB 0.521277 0.770115
130 OAD 0.520833 0.781609
131 3UK 0.520833 0.761364
132 ADP BMA 0.520833 0.761364
133 MYR AMP 0.520408 0.741935
134 DSH 0.518072 0.696629
135 MHZ 0.517241 0.691489
136 A1R 0.515789 0.795455
137 AMO 0.515789 0.752809
138 PR8 0.515464 0.769231
139 WAQ 0.515464 0.755556
140 NWW 0.513158 0.623529
141 JNT 0.510417 0.802326
142 00A 0.510417 0.736264
143 3OD 0.510204 0.781609
144 NB8 0.510204 0.747253
145 PTJ 0.510204 0.747253
146 BIS 0.510204 0.736264
147 ME8 0.510204 0.741935
148 KMQ 0.51 0.772727
149 EO7 0.505882 0.896552
150 S7M 0.505376 0.666667
151 QXP 0.505263 0.852273
152 25L 0.50505 0.770115
153 SLU 0.504425 0.876405
154 LAD 0.5 0.758242
155 UP5 0.5 0.744444
156 3AM 0.5 0.764706
157 B5V 0.5 0.752809
158 SA8 0.5 0.645161
159 9SN 0.5 0.728261
160 B5Y 0.49505 0.764045
161 B5M 0.49505 0.764045
162 JB6 0.494949 0.795455
163 FYA 0.494949 0.770115
164 SFG 0.494382 0.640449
165 4TC 0.490741 0.728261
166 YLP 0.490566 0.782609
167 ARG AMP 0.490385 0.715789
168 XAH 0.490196 0.76087
169 SMM 0.489362 0.645833
170 SAM 0.48913 0.648936
171 A7D 0.488636 0.701149
172 NWQ 0.487805 0.627907
173 AMP DBH 0.485437 0.722222
174 0UM 0.484536 0.692308
175 EEM 0.483871 0.614583
176 A3P 0.482759 0.776471
177 A2P 0.482759 0.764706
178 A3G 0.482353 0.701149
179 TXE 0.481481 0.775281
180 OMR 0.481481 0.752688
181 Y3J 0.480519 0.616279
182 ATP A 0.480392 0.767442
183 FA5 0.480392 0.752809
184 ATP A A A 0.480392 0.767442
185 7D7 0.48 0.651163
186 SAI 0.478261 0.630435
187 SAH 0.478261 0.655556
188 UPA 0.477064 0.755556
189 AP0 0.477064 0.747253
190 YLB 0.477064 0.782609
191 48N 0.476636 0.747253
192 7MD 0.47619 0.78022
193 AR6 AR6 0.47619 0.758621
194 GA7 0.47619 0.772727
195 7D5 0.47561 0.727273
196 QXG 0.474747 0.842697
197 A4P 0.472727 0.71134
198 NAI 0.472222 0.736264
199 6V0 0.472222 0.747253
200 NAX 0.472222 0.712766
201 GTA 0.471698 0.723404
202 6MZ 0.471264 0.767442
203 4UV 0.471154 0.744444
204 R2V 0.47 0.852273
205 2AM 0.46988 0.755814
206 AAT 0.468085 0.681319
207 A5D 0.467391 0.709302
208 LAQ 0.46729 0.76087
209 AHZ 0.46729 0.723404
210 G3A 0.466667 0.728261
211 7C5 0.466667 0.681319
212 K3K 0.466019 0.685393
213 N5O 0.465116 0.670455
214 139 0.464286 0.75
215 T5A 0.464286 0.726316
216 KY2 0.463918 0.666667
217 YLC 0.463636 0.76087
218 7MC 0.463636 0.782609
219 LPA AMP 0.462963 0.741935
220 G5P 0.462264 0.728261
221 4UU 0.462264 0.744444
222 AFH 0.462264 0.73913
223 A3T 0.461538 0.717647
224 AYB 0.460177 0.774194
225 K15 0.46 0.659574
226 GEK 0.459184 0.67033
227 TXD 0.458716 0.775281
228 DND 0.458716 0.752809
229 4UW 0.458716 0.73913
230 V47 0.458333 0.666667
231 TAD 0.457944 0.73913
232 DQV 0.457944 0.770115
233 V3L 0.457447 0.77907
234 K3E 0.457143 0.696629
235 F2R 0.45614 0.726316
236 3AD 0.455696 0.702381
237 A3S 0.455556 0.689655
238 K2K 0.455446 0.652174
239 AF3 ADP 3PG 0.454545 0.702128
240 N5A 0.454545 0.647727
241 OVE 0.453488 0.770115
242 PPS 0.452632 0.872093
243 4TA 0.452174 0.715789
244 ATR 0.451613 0.755814
245 PAP 0.451613 0.767442
246 SXZ 0.45098 0.666667
247 NAD IBO 0.45045 0.758621
248 L3W 0.45045 0.752809
249 NAD TDB 0.45045 0.758621
250 62X 0.45 0.628866
251 K2H 0.45 0.666667
252 KOY 0.449541 0.685393
253 IOT 0.442478 0.736842
254 CC5 0.441558 0.690476
255 ALF ADP 3PG 0.441441 0.702128
256 TYM 0.441441 0.752809
257 KY8 0.441176 0.681319
258 2A5 0.44086 0.761364
259 NAJ PZO 0.440678 0.728261
260 KYB 0.44 0.666667
261 COD 0.439655 0.757895
262 A2R 0.438776 0.770115
263 ADJ 0.438596 0.734043
264 YLA 0.438596 0.744681
265 7D3 0.438202 0.730337
266 NVA 2AD 0.43617 0.688889
267 CNA 0.434783 0.752809
268 7D4 0.434783 0.730337
269 KY5 0.432692 0.677778
270 A3D 0.432203 0.781609
271 80F 0.432203 0.708333
272 6MD 0.432099 0.705882
273 O02 0.431579 0.747253
274 SO8 0.431579 0.712644
275 VRT 0.431579 0.696629
276 NA7 0.431373 0.772727
277 A6D 0.431373 0.677419
278 KH3 0.431193 0.670213
279 Z5A 0.430894 0.71134
280 2VA 0.430108 0.701149
281 S8M 0.43 0.688889
282 K38 0.428571 0.685393
283 KL2 0.428571 0.712644
284 EAD 0.427419 0.75
285 AMP NAD 0.42735 0.75
286 NAD 0.42735 0.770115
287 BTX 0.42735 0.726316
288 J4G 0.427184 0.744444
289 NX8 0.427083 0.652174
290 6IA 0.427083 0.73913
291 IMO 0.426966 0.744186
292 NAQ 0.42623 0.766667
293 NAJ PYZ 0.42623 0.697917
294 ACK 0.425287 0.729412
295 QQY 0.425287 0.735632
296 BT5 0.423729 0.71875
297 YLY 0.421488 0.755319
298 K2W 0.420561 0.655914
299 KYE 0.420561 0.652632
300 KB1 0.419048 0.621053
301 KXW 0.418182 0.663043
302 NAE 0.418033 0.764045
303 2BA 0.417582 0.752941
304 CMP 0.417582 0.741176
305 PO4 PO4 A A A A PO4 0.417476 0.744186
306 26A 0.414634 0.670455
307 2FA 0.414634 0.693182
308 P1H 0.414062 0.734043
309 QQX 0.413793 0.747126
310 3NZ 0.413462 0.688889
311 SFB 0.412281 0.797872
312 DZD 0.411765 0.758242
313 NWZ 0.410526 0.641304
314 5F1 0.409639 0.625
315 SP1 0.409091 0.758621
316 RP1 0.409091 0.758621
317 KP3 0.407692 0.643564
318 K3H 0.407407 0.681319
319 HY8 0.40708 0.666667
320 D4F 0.406504 0.723404
321 D3Y 0.405941 0.674157
322 5J9 0.40566 0.666667
323 ITT 0.404255 0.735632
324 MTP 0.402439 0.662921
325 3D1 0.402439 0.678161
326 3L1 0.402439 0.678161
327 HFD 0.402062 0.744444
328 6C6 0.402062 0.733333
329 JSQ 0.402062 0.744444
330 AVV 0.401961 0.747253
331 HZ2 0.401786 0.666667
332 ZID 0.4 0.761364
333 N0B 0.4 0.744681
334 DA 0.4 0.727273
335 D5M 0.4 0.727273
336 CUU 0.4 0.758621
Similar Ligands (3D)
Ligand no: 1; Ligand: 5AS; Similar ligands found: 10
No: Ligand Similarity coefficient
1 5GP 0.9308
2 KB7 0.9302
3 G 0.9293
4 8BR 0.9176
5 DGP 0.9037
6 IRP 0.8912
7 TMP 0.8909
8 IMU 0.8870
9 M7G 0.8718
10 6CG 0.8633
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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