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 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: 5AS; Similar ligands found: 312
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 54H 0.698795 0.918605
7 VMS 0.698795 0.918605
8 53H 0.690476 0.908046
9 TSB 0.690476 0.929412
10 SSA 0.686747 0.908046
11 NVA LMS 0.686047 0.898876
12 LEU LMS 0.678161 0.877778
13 LSS 0.674419 0.88764
14 NSS 0.674419 0.886364
15 45A 0.671053 0.77907
16 ABM 0.671053 0.77907
17 5CA 0.670588 0.908046
18 8X1 0.670588 0.898876
19 DSZ 0.655172 0.886364
20 A 0.653333 0.776471
21 AMP 0.653333 0.776471
22 GSU 0.633333 0.886364
23 P5A 0.633333 0.910112
24 KAA 0.633333 0.898876
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 AP2 0.6125 0.752809
35 BA3 0.6125 0.77907
36 AU1 0.609756 0.781609
37 ADX 0.609756 0.894118
38 M33 0.609756 0.790698
39 8PZ 0.606383 0.886364
40 5N5 0.605634 0.714286
41 B4P 0.604938 0.77907
42 ADP 0.604938 0.77907
43 AP5 0.604938 0.77907
44 YSA 0.6 0.886364
45 B1U 0.6 0.83871
46 ADP MG 0.597561 0.776471
47 AN2 0.597561 0.790698
48 AT4 0.597561 0.793103
49 SON 0.597561 0.752809
50 A4D 0.597222 0.714286
51 5CD 0.597222 0.682353
52 EP4 0.594595 0.681818
53 CA0 0.590361 0.761364
54 M2T 0.586667 0.685393
55 ATP 0.583333 0.77907
56 H1Q 0.583333 0.767442
57 KG4 0.583333 0.761364
58 HEJ 0.583333 0.77907
59 50T 0.583333 0.75
60 ACP 0.583333 0.761364
61 MTA 0.578947 0.697674
62 APR 0.576471 0.77907
63 AQP 0.576471 0.77907
64 5FA 0.576471 0.77907
65 APC 0.576471 0.752809
66 AR6 0.576471 0.77907
67 4YB 0.575758 0.866667
68 TAT 0.574713 0.793103
69 ANP 0.574713 0.781609
70 T99 0.574713 0.793103
71 ADP PO3 0.569767 0.776471
72 RBY 0.569767 0.752809
73 AGS 0.569767 0.804598
74 ADV 0.569767 0.752809
75 SAP 0.569767 0.804598
76 AD9 0.569767 0.761364
77 APC MG 0.569767 0.758621
78 ATP MG 0.569767 0.776471
79 5AL 0.568182 0.790698
80 8LE 0.568182 0.764045
81 DTA 0.565789 0.709302
82 GAP 0.556818 0.781609
83 ACQ 0.556818 0.761364
84 8LH 0.555556 0.793103
85 5SV 0.554348 0.766667
86 9ZD 0.554348 0.775281
87 9ZA 0.554348 0.775281
88 649 0.553398 0.868132
89 WSA 0.553398 0.896552
90 9X8 0.553191 0.804598
91 A3N 0.548781 0.689655
92 8Q2 0.548077 0.857143
93 ADP ALF 0.544444 0.725275
94 ATF 0.544444 0.752809
95 ALF ADP 0.544444 0.725275
96 8LQ 0.543478 0.772727
97 MAP 0.543478 0.764045
98 DAL AMP 0.543478 0.770115
99 A22 0.543478 0.770115
100 6RE 0.54321 0.67033
101 S4M 0.542169 0.680851
102 TXA 0.541667 0.772727
103 9K8 0.541667 0.778947
104 6YZ 0.538462 0.761364
105 ADP VO4 0.538462 0.770115
106 SRP 0.538462 0.772727
107 VO4 ADP 0.538462 0.770115
108 25A 0.537634 0.77907
109 8QN 0.537634 0.790698
110 NEC 0.536585 0.694118
111 MAO 0.535714 0.709677
112 HQG 0.532609 0.770115
113 4AD 0.531915 0.744444
114 PAJ 0.531915 0.758242
115 ADQ 0.531915 0.781609
116 A3R 0.531915 0.795455
117 ZAS 0.530864 0.693182
118 J7C 0.53012 0.677778
119 5X8 0.528736 0.670455
120 5AD 0.527778 0.650602
121 DLL 0.526316 0.770115
122 AHX 0.526316 0.766667
123 1ZZ 0.525773 0.76087
124 GJV 0.52381 0.663043
125 OOB 0.521277 0.770115
126 OZV 0.521277 0.77907
127 ADP BMA 0.520833 0.761364
128 OAD 0.520833 0.781609
129 3UK 0.520833 0.761364
130 MYR AMP 0.520408 0.741935
131 DSH 0.518072 0.696629
132 MHZ 0.517241 0.691489
133 A1R 0.515789 0.795455
134 AMO 0.515789 0.752809
135 WAQ 0.515464 0.755556
136 PR8 0.515464 0.769231
137 A A 0.515464 0.758621
138 00A 0.510417 0.736264
139 BIS 0.510204 0.736264
140 3OD 0.510204 0.781609
141 PTJ 0.510204 0.747253
142 NB8 0.510204 0.747253
143 ME8 0.510204 0.741935
144 EO7 0.505882 0.896552
145 S7M 0.505376 0.666667
146 25L 0.50505 0.770115
147 SLU 0.504425 0.876405
148 LAD 0.5 0.758242
149 9SN 0.5 0.728261
150 3AM 0.5 0.764706
151 UP5 0.5 0.744444
152 SA8 0.5 0.645161
153 B5V 0.5 0.752809
154 B5Y 0.49505 0.764045
155 B5M 0.49505 0.764045
156 JB6 0.494949 0.795455
157 FYA 0.494949 0.770115
158 SFG 0.494382 0.640449
159 4TC 0.490741 0.728261
160 YLP 0.490566 0.782609
161 ARG AMP 0.490385 0.715789
162 XAH 0.490196 0.76087
163 SMM 0.489362 0.645833
164 SAM 0.48913 0.648936
165 A7D 0.488636 0.701149
166 AMP DBH 0.485437 0.722222
167 TYR AMP 0.485437 0.725275
168 0UM 0.484536 0.692308
169 EEM 0.483871 0.614583
170 A2P 0.482759 0.764706
171 A3P 0.482759 0.776471
172 A3G 0.482353 0.701149
173 OMR 0.481481 0.752688
174 TXE 0.481481 0.775281
175 Y3J 0.480519 0.616279
176 ATP A 0.480392 0.767442
177 ATP A A A 0.480392 0.767442
178 FA5 0.480392 0.752809
179 YAP 0.480392 0.744444
180 7D7 0.48 0.651163
181 SAI 0.478261 0.630435
182 SAH 0.478261 0.655556
183 YLB 0.477064 0.782609
184 AP0 0.477064 0.747253
185 UPA 0.477064 0.755556
186 48N 0.476636 0.747253
187 AR6 AR6 0.47619 0.758621
188 7MD 0.47619 0.78022
189 GA7 0.47619 0.772727
190 7D5 0.47561 0.727273
191 A4P 0.472727 0.71134
192 6V0 0.472222 0.747253
193 NAX 0.472222 0.712766
194 NAI 0.472222 0.736264
195 GTA 0.471698 0.723404
196 6MZ 0.471264 0.767442
197 4UV 0.471154 0.744444
198 2AM 0.46988 0.755814
199 AAT 0.468085 0.681319
200 A5D 0.467391 0.709302
201 LAQ 0.46729 0.76087
202 AHZ 0.46729 0.723404
203 G3A 0.466667 0.728261
204 7C5 0.466667 0.681319
205 N5O 0.465116 0.670455
206 139 0.464286 0.75
207 T5A 0.464286 0.726316
208 7MC 0.463636 0.782609
209 YLC 0.463636 0.76087
210 LPA AMP 0.462963 0.741935
211 G5P 0.462264 0.728261
212 AFH 0.462264 0.73913
213 4UU 0.462264 0.744444
214 A3T 0.461538 0.717647
215 AYB 0.460177 0.774194
216 K15 0.46 0.659574
217 GEK 0.459184 0.67033
218 TXD 0.458716 0.775281
219 NXX 0.458716 0.752809
220 DND 0.458716 0.752809
221 4UW 0.458716 0.73913
222 TAD 0.457944 0.73913
223 DQV 0.457944 0.770115
224 V3L 0.457447 0.77907
225 F2R 0.45614 0.726316
226 3AD 0.455696 0.702381
227 A3S 0.455556 0.689655
228 N5A 0.454545 0.647727
229 AF3 ADP 3PG 0.454545 0.702128
230 OVE 0.453488 0.770115
231 U A 0.452991 0.736264
232 PPS 0.452632 0.872093
233 4TA 0.452174 0.715789
234 PAP 0.451613 0.767442
235 ATR 0.451613 0.755814
236 SXZ 0.45098 0.666667
237 62X 0.45 0.628866
238 KOY 0.449541 0.685393
239 IOT 0.442478 0.736842
240 CC5 0.441558 0.690476
241 TYM 0.441441 0.752809
242 2A5 0.44086 0.761364
243 NAJ PZO 0.440678 0.728261
244 COD 0.439655 0.757895
245 A2R 0.438776 0.770115
246 ADJ 0.438596 0.734043
247 YLA 0.438596 0.744681
248 7D3 0.438202 0.730337
249 NVA 2AD 0.43617 0.688889
250 CNA 0.434783 0.752809
251 7D4 0.434783 0.730337
252 A U 0.433628 0.744444
253 A3D 0.432203 0.781609
254 80F 0.432203 0.708333
255 6MD 0.432099 0.705882
256 VRT 0.431579 0.696629
257 SO8 0.431579 0.712644
258 A A A 0.431373 0.770115
259 A6D 0.431373 0.677419
260 NA7 0.431373 0.772727
261 KH3 0.431193 0.670213
262 Z5A 0.430894 0.71134
263 2VA 0.430108 0.701149
264 S8M 0.43 0.688889
265 EAD 0.427419 0.75
266 AMP NAD 0.42735 0.75
267 BTX 0.42735 0.726316
268 NAD 0.42735 0.770115
269 J4G 0.427184 0.744444
270 6IA 0.427083 0.73913
271 IMO 0.426966 0.744186
272 NAQ 0.42623 0.766667
273 NAJ PYZ 0.42623 0.697917
274 QQY 0.425287 0.735632
275 ACK 0.425287 0.729412
276 BT5 0.423729 0.71875
277 YLY 0.421488 0.755319
278 KB1 0.419048 0.621053
279 NAE 0.418033 0.764045
280 2BA 0.417582 0.752941
281 CMP 0.417582 0.741176
282 PO4 PO4 A A A A PO4 0.417476 0.744186
283 G A A A 0.415254 0.728261
284 26A 0.414634 0.670455
285 2FA 0.414634 0.693182
286 P1H 0.414062 0.734043
287 QQX 0.413793 0.747126
288 3NZ 0.413462 0.688889
289 SFB 0.412281 0.797872
290 DZD 0.411765 0.758242
291 5F1 0.409639 0.625
292 RP1 0.409091 0.758621
293 SP1 0.409091 0.758621
294 KP3 0.407692 0.643564
295 HY8 0.40708 0.666667
296 D3Y 0.405941 0.674157
297 5J9 0.40566 0.666667
298 ITT 0.404255 0.735632
299 A G 0.403361 0.717391
300 MTP 0.402439 0.662921
301 3D1 0.402439 0.678161
302 3L1 0.402439 0.678161
303 HFD 0.402062 0.744444
304 JSQ 0.402062 0.744444
305 6C6 0.402062 0.733333
306 AVV 0.401961 0.747253
307 HZ2 0.401786 0.666667
308 D5M 0.4 0.727273
309 ZID 0.4 0.761364
310 N0B 0.4 0.744681
311 U A G G 0.4 0.717391
312 DA 0.4 0.727273
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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