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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 (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
2 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
4 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
6 4RHN - RIB C5 H10 O5 C([C@@H]1[....
7 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
9 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
11 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
13 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
14 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
15 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
16 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
17 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
18 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
2 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
4 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
6 4RHN - RIB C5 H10 O5 C([C@@H]1[....
7 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
9 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
11 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
13 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
14 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
15 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
16 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
17 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
18 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
20 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
2 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
4 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
6 4RHN - RIB C5 H10 O5 C([C@@H]1[....
7 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
9 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
11 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
13 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
14 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
15 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
16 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
17 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
18 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
20 3N1T - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
21 3N1S - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
22 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5AS; Similar ligands found: 291
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 54H 0.698795 0.918605
6 VMS 0.698795 0.918605
7 52H 0.698795 0.908046
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 LEU LMS 0.678161 0.877778
13 LSS 0.674419 0.88764
14 NSS 0.674419 0.886364
15 ABM 0.671053 0.77907
16 8X1 0.670588 0.898876
17 5CA 0.670588 0.908046
18 DSZ 0.655172 0.886364
19 A 0.653333 0.776471
20 AMP 0.653333 0.776471
21 KAA 0.633333 0.898876
22 GSU 0.633333 0.886364
23 P5A 0.633333 0.910112
24 A2D 0.628205 0.77907
25 3DH 0.626667 0.717647
26 SRA 0.623377 0.802326
27 RAB 0.623188 0.714286
28 ADN 0.623188 0.714286
29 XYA 0.623188 0.714286
30 AOC 0.615385 0.697674
31 PRX 0.614458 0.802326
32 BA3 0.6125 0.77907
33 AP2 0.6125 0.752809
34 A12 0.6125 0.752809
35 ADX 0.609756 0.894118
36 M33 0.609756 0.790698
37 AU1 0.609756 0.781609
38 8PZ 0.606383 0.886364
39 5N5 0.605634 0.714286
40 AP5 0.604938 0.77907
41 ADP 0.604938 0.77907
42 B4P 0.604938 0.77907
43 YSA 0.6 0.886364
44 AT4 0.597561 0.793103
45 AN2 0.597561 0.790698
46 SON 0.597561 0.752809
47 A4D 0.597222 0.714286
48 5CD 0.597222 0.682353
49 EP4 0.594595 0.681818
50 CA0 0.590361 0.761364
51 M2T 0.586667 0.685393
52 HEJ 0.583333 0.77907
53 ATP 0.583333 0.77907
54 50T 0.583333 0.75
55 ACP 0.583333 0.761364
56 MTA 0.578947 0.697674
57 APR 0.576471 0.77907
58 5FA 0.576471 0.77907
59 AQP 0.576471 0.77907
60 APC 0.576471 0.752809
61 AR6 0.576471 0.77907
62 4YB 0.575758 0.866667
63 TAT 0.574713 0.793103
64 T99 0.574713 0.793103
65 ANP 0.574713 0.781609
66 AD9 0.569767 0.761364
67 RBY 0.569767 0.752809
68 ADV 0.569767 0.752809
69 ADP PO3 0.569767 0.776471
70 AGS 0.569767 0.804598
71 SAP 0.569767 0.804598
72 5AL 0.568182 0.790698
73 DTA 0.565789 0.709302
74 GAP 0.556818 0.781609
75 ACQ 0.556818 0.761364
76 9ZD 0.554348 0.775281
77 9ZA 0.554348 0.775281
78 5SV 0.554348 0.766667
79 WSA 0.553398 0.896552
80 649 0.553398 0.868132
81 9X8 0.553191 0.804598
82 A3N 0.548781 0.689655
83 8Q2 0.548077 0.857143
84 ATF 0.544444 0.752809
85 ALF ADP 0.544444 0.725275
86 ADP ALF 0.544444 0.725275
87 DAL AMP 0.543478 0.770115
88 MAP 0.543478 0.764045
89 A22 0.543478 0.770115
90 6RE 0.54321 0.67033
91 S4M 0.542169 0.680851
92 9K8 0.541667 0.778947
93 TXA 0.541667 0.772727
94 SRP 0.538462 0.772727
95 ADP VO4 0.538462 0.770115
96 VO4 ADP 0.538462 0.770115
97 6YZ 0.538462 0.761364
98 8QN 0.537634 0.790698
99 25A 0.537634 0.77907
100 NEC 0.536585 0.694118
101 MAO 0.535714 0.709677
102 4AD 0.531915 0.744444
103 A3R 0.531915 0.795455
104 PAJ 0.531915 0.758242
105 ADQ 0.531915 0.781609
106 ZAS 0.530864 0.693182
107 J7C 0.53012 0.677778
108 5X8 0.528736 0.670455
109 5AD 0.527778 0.650602
110 AHX 0.526316 0.766667
111 DLL 0.526316 0.770115
112 1ZZ 0.525773 0.76087
113 GJV 0.52381 0.663043
114 OOB 0.521277 0.770115
115 ADP BMA 0.520833 0.761364
116 3UK 0.520833 0.761364
117 OAD 0.520833 0.781609
118 MYR AMP 0.520408 0.741935
119 DSH 0.518072 0.696629
120 MHZ 0.517241 0.691489
121 AMO 0.515789 0.752809
122 A1R 0.515789 0.795455
123 PR8 0.515464 0.769231
124 WAQ 0.515464 0.755556
125 A A 0.515464 0.758621
126 00A 0.510417 0.736264
127 BIS 0.510204 0.736264
128 ME8 0.510204 0.741935
129 NB8 0.510204 0.747253
130 PTJ 0.510204 0.747253
131 3OD 0.510204 0.781609
132 EO7 0.505882 0.896552
133 S7M 0.505376 0.666667
134 25L 0.50505 0.770115
135 SLU 0.504425 0.876405
136 9SN 0.5 0.728261
137 3AM 0.5 0.764706
138 LAD 0.5 0.758242
139 UP5 0.5 0.744444
140 SA8 0.5 0.645161
141 B5V 0.5 0.752809
142 B5M 0.49505 0.764045
143 B5Y 0.49505 0.764045
144 JB6 0.494949 0.795455
145 FYA 0.494949 0.770115
146 SFG 0.494382 0.640449
147 4TC 0.490741 0.728261
148 YLP 0.490566 0.782609
149 ARG AMP 0.490385 0.715789
150 XAH 0.490196 0.76087
151 SMM 0.489362 0.645833
152 SAM 0.48913 0.648936
153 A7D 0.488636 0.701149
154 TYR AMP 0.485437 0.725275
155 AMP DBH 0.485437 0.722222
156 0UM 0.484536 0.692308
157 EEM 0.483871 0.614583
158 A2P 0.482759 0.764706
159 A3P 0.482759 0.776471
160 A3G 0.482353 0.701149
161 TXE 0.481481 0.775281
162 OMR 0.481481 0.752688
163 Y3J 0.480519 0.616279
164 FA5 0.480392 0.752809
165 ATP A A A 0.480392 0.767442
166 YAP 0.480392 0.744444
167 7D7 0.48 0.651163
168 SAI 0.478261 0.630435
169 SAH 0.478261 0.655556
170 UPA 0.477064 0.755556
171 AP0 0.477064 0.747253
172 YLB 0.477064 0.782609
173 48N 0.476636 0.747253
174 GA7 0.47619 0.772727
175 7MD 0.47619 0.78022
176 AR6 AR6 0.47619 0.758621
177 7D5 0.47561 0.727273
178 A4P 0.472727 0.71134
179 NAI 0.472222 0.736264
180 6V0 0.472222 0.747253
181 NAX 0.472222 0.712766
182 GTA 0.471698 0.723404
183 4UV 0.471154 0.744444
184 2AM 0.46988 0.755814
185 AAT 0.468085 0.681319
186 A5D 0.467391 0.709302
187 LAQ 0.46729 0.76087
188 AHZ 0.46729 0.723404
189 G3A 0.466667 0.728261
190 7C5 0.466667 0.681319
191 139 0.464286 0.75
192 T5A 0.464286 0.726316
193 YLC 0.463636 0.76087
194 7MC 0.463636 0.782609
195 LPA AMP 0.462963 0.741935
196 G5P 0.462264 0.728261
197 4UU 0.462264 0.744444
198 AFH 0.462264 0.73913
199 A3T 0.461538 0.717647
200 AYB 0.460177 0.774194
201 K15 0.46 0.659574
202 GEK 0.459184 0.67033
203 NXX 0.458716 0.752809
204 DND 0.458716 0.752809
205 TXD 0.458716 0.775281
206 4UW 0.458716 0.73913
207 TAD 0.457944 0.73913
208 DQV 0.457944 0.770115
209 V3L 0.457447 0.77907
210 F2R 0.45614 0.726316
211 3AD 0.455696 0.702381
212 A3S 0.455556 0.689655
213 AF3 ADP 3PG 0.454545 0.702128
214 OVE 0.453488 0.770115
215 U A 0.452991 0.736264
216 PPS 0.452632 0.872093
217 4TA 0.452174 0.715789
218 ATR 0.451613 0.755814
219 PAP 0.451613 0.767442
220 SXZ 0.45098 0.666667
221 62X 0.45 0.628866
222 IOT 0.442478 0.736842
223 CC5 0.441558 0.690476
224 TYM 0.441441 0.752809
225 2A5 0.44086 0.761364
226 NAJ PZO 0.440678 0.728261
227 COD 0.439655 0.757895
228 A2R 0.438776 0.770115
229 YLA 0.438596 0.744681
230 ADJ 0.438596 0.734043
231 7D3 0.438202 0.730337
232 NVA 2AD 0.43617 0.688889
233 7D4 0.434783 0.730337
234 CNA 0.434783 0.752809
235 A U 0.433628 0.744444
236 80F 0.432203 0.708333
237 A3D 0.432203 0.781609
238 6MD 0.432099 0.705882
239 VRT 0.431579 0.696629
240 SO8 0.431579 0.712644
241 A A A 0.431373 0.770115
242 NA7 0.431373 0.772727
243 A6D 0.431373 0.677419
244 KH3 0.431193 0.670213
245 Z5A 0.430894 0.71134
246 2VA 0.430108 0.701149
247 S8M 0.43 0.688889
248 EAD 0.427419 0.75
249 BTX 0.42735 0.726316
250 NAD 0.42735 0.770115
251 AMP NAD 0.42735 0.75
252 6IA 0.427083 0.73913
253 IMO 0.426966 0.744186
254 NAQ 0.42623 0.766667
255 NAJ PYZ 0.42623 0.697917
256 ACK 0.425287 0.729412
257 QQY 0.425287 0.735632
258 BT5 0.423729 0.71875
259 YLY 0.421488 0.755319
260 KB1 0.419048 0.621053
261 NAE 0.418033 0.764045
262 CMP 0.417582 0.741176
263 2BA 0.417582 0.752941
264 PO4 PO4 A A A A PO4 0.417476 0.744186
265 G A A A 0.415254 0.728261
266 26A 0.414634 0.670455
267 2FA 0.414634 0.693182
268 P1H 0.414062 0.734043
269 QQX 0.413793 0.747126
270 3NZ 0.413462 0.688889
271 SFB 0.412281 0.797872
272 DZD 0.411765 0.758242
273 5F1 0.409639 0.625
274 SP1 0.409091 0.758621
275 RP1 0.409091 0.758621
276 KP3 0.407692 0.643564
277 D3Y 0.405941 0.674157
278 5J9 0.40566 0.666667
279 ITT 0.404255 0.735632
280 A G 0.403361 0.717391
281 3L1 0.402439 0.678161
282 MTP 0.402439 0.662921
283 3D1 0.402439 0.678161
284 HFD 0.402062 0.744444
285 6C6 0.402062 0.733333
286 AVV 0.401961 0.747253
287 U A G G 0.4 0.717391
288 ZID 0.4 0.761364
289 N0B 0.4 0.744681
290 D5M 0.4 0.727273
291 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: 72
This union binding pocket(no: 1) in the query (biounit: 5wa9.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 4JGP PYR None
2 1S68 AMP None
3 3LQV ADE None
4 1DCP HBI None
5 5XG5 A2G None
6 4LWU 20U None
7 2ZQO NGA None
8 1OFZ FUC None
9 2AGC DAO None
10 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
11 4CSD MFU 2.32558
12 5MUA GAL 2.32558
13 4CS9 AMP 3.10078
14 3OCP CMP 3.10078
15 5IM3 DTP 3.10078
16 1WRA PC 3.10078
17 6F7X MFU 3.33333
18 2BMB PMM 3.87597
19 5AVF TAU 4.65116
20 4LH7 1X8 4.65116
21 3PTG 932 4.65116
22 5CDH TLA 4.65116
23 1NBU PH2 5.04202
24 2QL9 CIT 5.15464
25 2XOC ADP 5.42636
26 1SQL GUN 5.42636
27 6F9G PUT 5.42636
28 1U6R IOM 5.42636
29 3DLS ADP 5.42636
30 5BV3 M7G 6.20155
31 4FGC PQ0 6.20155
32 5TKL G3H 6.20155
33 5F90 GLA GAL 6.20155
34 3KLL MAL 6.20155
35 5ME4 HP4 6.20155
36 3VSV XYS 6.20155
37 5F90 GLA GAL BGC 5VQ 6.20155
38 2PNC CLU 6.20155
39 1VRP IOM 6.20155
40 3ZW2 NAG GAL FUC 6.89655
41 3ZW0 FUC 6.89655
42 3ZW2 GLA NAG GAL FUC 6.89655
43 4IPN 1FT 6.97674
44 1SZ0 M6P 6.97674
45 4NFE BEN 7.75194
46 4AVB CMP 7.75194
47 1LCK GLU GLY GLN PTR GLN PRO GLN PRO ALA 7.75194
48 6EOM ALA LYS 7.75194
49 3ANY 2A3 9.30233
50 5OKT 9XK 9.30233
51 3BP1 GUN 10.0775
52 4BTV RB3 10.0775
53 5COU ATP 10.0775
54 2AF6 FAD 10.8527
55 6GR0 F8W 10.8527
56 1OIJ AKG 11.6279
57 1YQC GLV 12.4031
58 5KK4 44E 12.5
59 4CQK PIO 12.766
60 4YMJ 4EJ 13.1783
61 3FSY SCA 14.4578
62 6E8I PTR 15.5039
63 4PZ6 GMP 15.5039
64 1M0W ANP 15.5039
65 5HVJ ANP 17.0543
66 3X01 AMP 26.3566
67 2Q4H AMP 27.1318
68 5FIT AP2 27.907
69 3TY5 ADP 32.5581
70 3TY5 ATP 32.5581
71 4XBA GMP 33.3333
72 4XBA 5GP 33.3333
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