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
5I2E 1.6 Å EC: 3.-.-.- HUMAN HISTIDINE TRIAD NUCLEOTIDE BINDING PROTEIN 1 (HINT1) W SULFAMATE INHIBITOR 3A:3-(5-O-{[3-(1H-INDOL-3-YL) P ROPANOYL]SULFAMOYL}-BETA-D-RIBOFURANOSYL)-3H-IMIDAZO[2,1-I HOMO SAPIENS HINT HISTIDINE TRIAD HIT HYDROLASE-HYDROLASE INHIBITOR CO
Ref.: DESIGN, SYNTHESIS, AND CHARACTERIZATION OF SULFAMID SULFAMATE NUCLEOTIDOMIMETIC INHIBITORS OF HHINT1. ACS MED.CHEM.LETT. V. 7 780 2016
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 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 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
13 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
14 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
15 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 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 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
13 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
14 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
15 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
16 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
17 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 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 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
13 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
14 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
15 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
16 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
17 3N1T - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
18 3N1S - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5AS; Similar ligands found: 276
No: Ligand ECFP6 Tc MDL keys Tc
1 5AS 1 1
2 G5A 0.721519 0.930233
3 A5A 0.716049 0.940476
4 VMS 0.698795 0.918605
5 54H 0.698795 0.918605
6 52H 0.698795 0.908046
7 53H 0.690476 0.908046
8 TSB 0.690476 0.929412
9 SSA 0.686747 0.908046
10 NVA LMS 0.686047 0.909091
11 LSS 0.674419 0.88764
12 NSS 0.674419 0.886364
13 ABM 0.671053 0.77907
14 5CA 0.670588 0.908046
15 LEU LMS 0.659091 0.88764
16 DSZ 0.655172 0.886364
17 A 0.653333 0.776471
18 AMP 0.653333 0.776471
19 AMP MG 0.636364 0.738636
20 GSU 0.633333 0.886364
21 P5A 0.633333 0.910112
22 KAA 0.633333 0.898876
23 A2D 0.628205 0.77907
24 3DH 0.626667 0.717647
25 SRA 0.623377 0.802326
26 ADN 0.623188 0.714286
27 XYA 0.623188 0.714286
28 RAB 0.623188 0.714286
29 AOC 0.615385 0.697674
30 PRX 0.614458 0.802326
31 A12 0.6125 0.752809
32 AP2 0.6125 0.752809
33 BA3 0.6125 0.77907
34 AU1 0.609756 0.781609
35 ADX 0.609756 0.894118
36 M33 0.609756 0.790698
37 5N5 0.605634 0.714286
38 ADP 0.604938 0.77907
39 B4P 0.604938 0.77907
40 AP5 0.604938 0.77907
41 YSA 0.6 0.886364
42 SON 0.597561 0.752809
43 AN2 0.597561 0.790698
44 A4D 0.597222 0.714286
45 5CD 0.597222 0.682353
46 EP4 0.594595 0.681818
47 CA0 0.590361 0.761364
48 ADP MG 0.590361 0.75
49 M2T 0.586667 0.685393
50 50T 0.583333 0.75
51 ATP 0.583333 0.77907
52 BEF ADP 0.583333 0.733333
53 ACP 0.583333 0.761364
54 ADP BEF 0.583333 0.733333
55 MTA 0.578947 0.697674
56 AQP 0.576471 0.77907
57 APC 0.576471 0.752809
58 AR6 0.576471 0.77907
59 APR 0.576471 0.77907
60 5FA 0.576471 0.77907
61 4YB 0.575758 0.866667
62 TAT 0.574713 0.793103
63 ANP 0.574713 0.781609
64 ANP MG 0.573034 0.764045
65 AGS 0.569767 0.804598
66 ADP PO3 0.569767 0.776471
67 ADV 0.569767 0.752809
68 SAP 0.569767 0.804598
69 RBY 0.569767 0.752809
70 AD9 0.569767 0.761364
71 5AL 0.568182 0.790698
72 DTA 0.565789 0.709302
73 ATP MG 0.563218 0.75
74 GAP 0.556818 0.781609
75 ACQ 0.556818 0.761364
76 5SV 0.554348 0.766667
77 649 0.553398 0.868132
78 WSA 0.553398 0.896552
79 A3N 0.548781 0.689655
80 ATF 0.544444 0.752809
81 ALF ADP 0.544444 0.725275
82 ADP ALF 0.544444 0.725275
83 DAL AMP 0.543478 0.770115
84 A22 0.543478 0.770115
85 MAP 0.543478 0.764045
86 6RE 0.54321 0.67033
87 S4M 0.542169 0.680851
88 TXA 0.541667 0.772727
89 SRP 0.538462 0.772727
90 VO4 ADP 0.538462 0.770115
91 ADP VO4 0.538462 0.770115
92 25A 0.537634 0.77907
93 8QN 0.537634 0.790698
94 NEC 0.536585 0.694118
95 MAO 0.535714 0.709677
96 ADQ 0.531915 0.781609
97 PAJ 0.531915 0.758242
98 4AD 0.531915 0.744444
99 ZAS 0.530864 0.693182
100 J7C 0.53012 0.677778
101 5X8 0.528736 0.670455
102 5AD 0.527778 0.650602
103 AHX 0.526316 0.766667
104 DLL 0.526316 0.770115
105 1ZZ 0.525773 0.76087
106 GJV 0.52381 0.663043
107 OOB 0.521277 0.770115
108 OAD 0.520833 0.781609
109 3UK 0.520833 0.761364
110 ADP BMA 0.520833 0.761364
111 MYR AMP 0.520408 0.741935
112 DSH 0.518072 0.696629
113 MHZ 0.517241 0.691489
114 A1R 0.515789 0.795455
115 AMO 0.515789 0.752809
116 WAQ 0.515464 0.755556
117 A A 0.515464 0.758621
118 PR8 0.515464 0.769231
119 00A 0.510417 0.736264
120 3OD 0.510204 0.781609
121 PTJ 0.510204 0.747253
122 ME8 0.510204 0.741935
123 BIS 0.510204 0.736264
124 NB8 0.510204 0.747253
125 S7M 0.505376 0.666667
126 25L 0.50505 0.770115
127 SLU 0.504425 0.876405
128 3AM 0.5 0.764706
129 LAD 0.5 0.758242
130 UP5 0.5 0.744444
131 9SN 0.5 0.728261
132 SA8 0.5 0.645161
133 JB6 0.494949 0.795455
134 FYA 0.494949 0.770115
135 SFG 0.494382 0.640449
136 4TC 0.490741 0.728261
137 YLP 0.490566 0.782609
138 XAH 0.490196 0.76087
139 SMM 0.489362 0.645833
140 SAM 0.48913 0.648936
141 A7D 0.488636 0.701149
142 AMP DBH 0.485437 0.722222
143 0UM 0.484536 0.692308
144 EEM 0.483871 0.614583
145 A2P 0.482759 0.764706
146 A3P 0.482759 0.776471
147 A3G 0.482353 0.701149
148 OMR 0.481481 0.752688
149 TXE 0.481481 0.775281
150 ARG AMP 0.481132 0.715789
151 Y3J 0.480519 0.616279
152 YAP 0.480392 0.744444
153 ATP A A A 0.480392 0.767442
154 FA5 0.480392 0.752809
155 7D7 0.48 0.651163
156 SAI 0.478261 0.630435
157 SAH 0.478261 0.655556
158 YLB 0.477064 0.782609
159 AP0 0.477064 0.747253
160 UPA 0.477064 0.755556
161 48N 0.476636 0.747253
162 AR6 AR6 0.47619 0.758621
163 7MD 0.47619 0.78022
164 TYR AMP 0.475728 0.733333
165 7D5 0.47561 0.727273
166 A4P 0.472727 0.71134
167 6V0 0.472222 0.747253
168 NAI 0.472222 0.736264
169 NAX 0.472222 0.712766
170 GTA 0.471698 0.723404
171 4UV 0.471154 0.744444
172 2AM 0.46988 0.755814
173 AAT 0.468085 0.681319
174 A5D 0.467391 0.709302
175 AHZ 0.46729 0.723404
176 LAQ 0.46729 0.76087
177 7C5 0.466667 0.681319
178 G3A 0.466667 0.728261
179 T5A 0.464286 0.726316
180 139 0.464286 0.75
181 7MC 0.463636 0.782609
182 YLC 0.463636 0.76087
183 LPA AMP 0.462963 0.741935
184 AFH 0.462264 0.73913
185 G5P 0.462264 0.728261
186 4UU 0.462264 0.744444
187 A3T 0.461538 0.717647
188 AYB 0.460177 0.774194
189 K15 0.46 0.659574
190 GEK 0.459184 0.67033
191 DND 0.458716 0.752809
192 NXX 0.458716 0.752809
193 TXD 0.458716 0.775281
194 4UW 0.458716 0.73913
195 TAD 0.457944 0.73913
196 V3L 0.457447 0.77907
197 3AD 0.455696 0.702381
198 A3S 0.455556 0.689655
199 AF3 ADP 3PG 0.454545 0.702128
200 OVE 0.453488 0.770115
201 PPS 0.452632 0.872093
202 4TA 0.452174 0.715789
203 PAP 0.451613 0.767442
204 ATR 0.451613 0.755814
205 SXZ 0.45098 0.666667
206 62X 0.45 0.628866
207 NAD IBO 0.443478 0.744444
208 IOT 0.442478 0.736842
209 CC5 0.441558 0.690476
210 ALF ADP 3PG 0.441441 0.702128
211 LA8 ALF 3PG 0.441441 0.702128
212 TYM 0.441441 0.752809
213 2A5 0.44086 0.761364
214 NAJ PZO 0.440678 0.728261
215 COD 0.439655 0.757895
216 A2R 0.438776 0.770115
217 YLA 0.438596 0.744681
218 ADJ 0.438596 0.734043
219 7D3 0.438202 0.730337
220 7D4 0.434783 0.730337
221 CNA 0.434783 0.752809
222 A U 0.433628 0.744444
223 A3D 0.432203 0.781609
224 6MD 0.432099 0.705882
225 SO8 0.431579 0.712644
226 VRT 0.431579 0.696629
227 NA7 0.431373 0.772727
228 A6D 0.431373 0.677419
229 A A A 0.431373 0.770115
230 KH3 0.431193 0.670213
231 Z5A 0.430894 0.71134
232 2VA 0.430108 0.701149
233 S8M 0.43 0.688889
234 EAD 0.427419 0.75
235 NAD 0.42735 0.770115
236 BTX 0.42735 0.726316
237 6IA 0.427083 0.73913
238 IMO 0.426966 0.744186
239 NAQ 0.42623 0.766667
240 ACK 0.425287 0.729412
241 QQY 0.425287 0.735632
242 BT5 0.423729 0.71875
243 YLY 0.421488 0.755319
244 NVA 2AD 0.421053 0.674157
245 KB1 0.419048 0.621053
246 NAE 0.418033 0.764045
247 CMP 0.417582 0.741176
248 2BA 0.417582 0.752941
249 PO4 PO4 A A A A PO4 0.417476 0.744186
250 G A A A 0.415254 0.728261
251 26A 0.414634 0.670455
252 2FA 0.414634 0.693182
253 P1H 0.414062 0.734043
254 QQX 0.413793 0.747126
255 3NZ 0.413462 0.688889
256 SFB 0.412281 0.797872
257 DZD 0.411765 0.758242
258 AMP NAD 0.41129 0.752809
259 5F1 0.409639 0.625
260 SP1 0.409091 0.758621
261 RP1 0.409091 0.758621
262 KP3 0.407692 0.643564
263 D3Y 0.405941 0.674157
264 5J9 0.40566 0.666667
265 ITT 0.404255 0.735632
266 NAJ PYZ 0.403226 0.731183
267 MTP 0.402439 0.662921
268 3D1 0.402439 0.678161
269 3L1 0.402439 0.678161
270 6C6 0.402062 0.733333
271 AVV 0.401961 0.747253
272 U A G G 0.4 0.717391
273 ZID 0.4 0.761364
274 D5M 0.4 0.727273
275 DA 0.4 0.727273
276 N0B 0.4 0.744681
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I2E; Ligand: 67D; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 5i2e.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JGP PYR 0.0007032 0.51834 None
2 5XG5 A2G 0.02441 0.43406 None
3 3LQV ADE 0.0221 0.42182 None
4 1OFZ FUC 0.04528 0.41553 None
5 4QBK 3NZ 0.04779 0.4056 None
6 4CSD MFU 0.03911 0.4199 2.32558
7 4LWU 20U 0.0136 0.42702 2.35294
8 5F90 GLA GAL 0.02009 0.43984 3.10078
9 5F90 GLA GAL BGC 5VQ 0.02303 0.43616 3.10078
10 4CS9 AMP 0.02102 0.43428 3.10078
11 5F90 LMR 0.02993 0.42226 3.10078
12 2QX0 PH2 0.04479 0.41628 3.10078
13 5TVI O8N 0.04717 0.41569 3.26087
14 3QRC SCR 0.02149 0.42343 3.87597
15 4JOB TLA 0.01232 0.40607 3.87597
16 5AVF TAU 0.006332 0.45683 4.65116
17 4LH7 1X8 0.0196 0.43866 4.65116
18 5CDH TLA 0.005007 0.43228 4.65116
19 1TZD ADP 0.03637 0.42094 4.65116
20 2QL9 CIT 0.01211 0.44735 5.15464
21 2XOC ADP 0.0003109 0.52635 5.42636
22 1SQL GUN 0.01578 0.44185 5.42636
23 4Y7E BMA BMA BMA 0.04771 0.42153 5.42636
24 1U6R IOM 0.03728 0.41065 5.42636
25 5BV3 M7G 0.00003912 0.53734 6.20155
26 3VSV XYS 0.03384 0.42697 6.20155
27 4AMF ACP 0.04754 0.4112 6.20155
28 1VRP IOM 0.03612 0.41068 6.20155
29 3ZW0 FUC 0.04083 0.41878 6.89655
30 1LCK GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.01597 0.42349 7.75194
31 4AVB CMP 0.01944 0.42271 7.75194
32 3ANY 2A3 0.02667 0.41158 9.30233
33 3BP1 GUN 0.005462 0.46942 10.0775
34 4BTV RB3 0.0111 0.45243 10.0775
35 3PUR 2HG 0.01915 0.43642 10.0775
36 3TY5 ADP 0.01521 0.42456 10.0775
37 2AF6 FAD 0.01349 0.44806 10.8527
38 3CBC DBS 0.03858 0.4201 10.8527
39 3HAV ATP 0.02478 0.43142 11.6279
40 1OIJ AKG 0.02557 0.42445 11.6279
41 1YQC GLV 0.001638 0.49457 12.4031
42 4CQK PIO 0.008823 0.45629 12.766
43 3IT7 TLA 0.04692 0.40339 13.1783
44 4PZ6 GMP 0.03272 0.42273 15.5039
45 3X01 AMP 0.005455 0.46748 26.3566
46 2Q4H AMP 0.000006364 0.53739 27.1318
47 4XBA 5GP 0.0000002835 0.66254 34.1085
48 4XBA GMP 0.0000006967 0.65138 34.1085
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