Receptor
PDB id Resolution Class Description Source Keywords
4EQH 1.67 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HISTIDINE TRIAD NUCLEOTIDE-BINDING PROT (HINT1) FROM HUMAN COMPLEXED WITH TRP-AMS HOMO SAPIENS HIT DOMAIN HYDROLASE
Ref.: SIDE CHAIN INDEPENDENT RECOGNITION OF AMINOACYL ADE BY THE HINT1 TRANSCRIPTION SUPPRESSOR. J.PHYS.CHEM.B V. 116 6798 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE B:202;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
WSA B:201;
Valid;
none;
submit data
532.53 C21 H24 N8 O7 S c1ccc...
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: WSA; Similar ligands found: 220
No: Ligand ECFP6 Tc MDL keys Tc
1 WSA 1 1
2 YSA 0.700935 0.987952
3 SSA 0.7 0.964286
4 LSS 0.68932 0.94186
5 5CA 0.686275 0.964286
6 A5A 0.673267 0.951807
7 DSZ 0.673077 0.964286
8 KAA 0.669811 0.931035
9 TYM 0.666667 0.845238
10 GSU 0.654206 0.964286
11 VMS 0.644231 0.929412
12 54H 0.644231 0.929412
13 53H 0.638095 0.918605
14 TSB 0.638095 0.940476
15 52H 0.628571 0.918605
16 NSS 0.611111 0.964286
17 NVA LMS 0.605505 0.931035
18 G5A 0.596154 0.964286
19 8PZ 0.587719 0.987952
20 8X1 0.577982 0.931035
21 B1U 0.555556 0.888889
22 5AS 0.553398 0.896552
23 P5A 0.552632 0.920455
24 4YB 0.53719 0.964706
25 LMS 0.524752 0.951219
26 67D 0.523438 0.94186
27 649 0.52 0.942529
28 8Q2 0.515873 0.953488
29 AHX 0.495726 0.816092
30 SLU 0.492537 0.930233
31 5AL 0.486726 0.8
32 FA5 0.483607 0.845238
33 DLL 0.483051 0.821429
34 QA7 0.482759 0.772727
35 AMP 0.480769 0.785714
36 A 0.480769 0.785714
37 7MD 0.48 0.788889
38 XAH 0.479675 0.788889
39 LEU LMS 0.478992 0.865169
40 SRP 0.478261 0.823529
41 SON 0.477064 0.802326
42 AMP MG 0.47619 0.77381
43 V1N 0.475806 0.788235
44 CA0 0.472727 0.790698
45 ADX 0.472727 0.904762
46 FYA 0.471074 0.821429
47 NB8 0.471074 0.816092
48 KG4 0.468468 0.790698
49 5X8 0.468468 0.738095
50 45A 0.46729 0.767442
51 A2D 0.46729 0.809524
52 ABM 0.46729 0.767442
53 3UK 0.466667 0.811765
54 OOB 0.466102 0.821429
55 AN2 0.463636 0.8
56 LAD 0.46281 0.786517
57 SRA 0.462264 0.811765
58 AMO 0.462185 0.823529
59 8LE 0.46087 0.772727
60 V2G 0.46087 0.795455
61 APC MG 0.460177 0.767442
62 AU1 0.459459 0.790698
63 9K8 0.459016 0.787234
64 A12 0.458716 0.781609
65 BA3 0.458716 0.809524
66 AP2 0.458716 0.781609
67 AOC 0.457944 0.705882
68 8LQ 0.457627 0.802326
69 SAH 0.45614 0.72093
70 B4P 0.454545 0.809524
71 ADP 0.454545 0.788235
72 AP5 0.454545 0.809524
73 9ZA 0.453782 0.784091
74 8QN 0.453782 0.8
75 QXP 0.453782 0.862069
76 9ZD 0.453782 0.784091
77 RRB 0.453125 0.952381
78 8LH 0.452991 0.781609
79 AMP DBH 0.452381 0.75
80 ANP 0.452174 0.790698
81 GAP 0.452174 0.770115
82 AR6 0.451327 0.788235
83 APR 0.451327 0.788235
84 PRX 0.451327 0.75
85 WAQ 0.45082 0.784091
86 B5V 0.45082 0.802326
87 ADP MG 0.45045 0.785714
88 ADP BEF 0.45045 0.785714
89 AT4 0.45045 0.802326
90 5CD 0.45 0.690476
91 PAJ 0.45 0.747253
92 RAB 0.44898 0.702381
93 XYA 0.44898 0.702381
94 ADN 0.44898 0.702381
95 ADV 0.447368 0.781609
96 RBY 0.447368 0.781609
97 TXA 0.447154 0.781609
98 ME8 0.447154 0.788889
99 M33 0.446429 0.77907
100 DAL AMP 0.445378 0.77907
101 ACP 0.442478 0.790698
102 HEJ 0.442478 0.788235
103 ATP 0.442478 0.788235
104 50T 0.442478 0.758621
105 25A 0.441667 0.809524
106 9SN 0.44 0.775281
107 APC 0.438596 0.781609
108 AQP 0.438596 0.788235
109 5FA 0.438596 0.788235
110 RUZ 0.438017 0.940476
111 4AD 0.438017 0.813953
112 B5Y 0.436508 0.793103
113 B5M 0.436508 0.793103
114 7MC 0.43609 0.771739
115 1ZZ 0.435484 0.731183
116 PTJ 0.435484 0.755556
117 SA8 0.434783 0.67033
118 AGS 0.434783 0.813953
119 ADP PO3 0.434783 0.785714
120 AD9 0.434783 0.770115
121 ATP MG 0.434783 0.785714
122 00A 0.434426 0.784091
123 3DH 0.433962 0.686047
124 A22 0.433333 0.8
125 MAP 0.433333 0.772727
126 ANP MG 0.432203 0.8
127 ALF ADP 0.432203 0.733333
128 RRW 0.432 0.908046
129 BEF ADP 0.431034 0.767442
130 DQV 0.430769 0.821429
131 SFG 0.429825 0.705882
132 OZV 0.429752 0.788235
133 TXE 0.428571 0.784091
134 3NZ 0.427419 0.735632
135 PR8 0.427419 0.777778
136 R2V 0.427419 0.862069
137 SAM 0.42735 0.692308
138 ACQ 0.42735 0.790698
139 T99 0.42735 0.802326
140 TAT 0.42735 0.802326
141 7C5 0.426357 0.727273
142 A1R 0.42623 0.784091
143 5N5 0.425743 0.682353
144 A3S 0.424779 0.738095
145 KOY 0.424242 0.732558
146 YLP 0.424242 0.752688
147 3OD 0.424 0.790698
148 GJV 0.423423 0.67033
149 JNT 0.422764 0.790698
150 6RE 0.422018 0.677778
151 A4D 0.421569 0.702381
152 D3Y 0.421488 0.741176
153 DND 0.421053 0.802326
154 RSN 0.420635 0.929412
155 25L 0.420635 0.8
156 F2R 0.42029 0.752688
157 ATF 0.420168 0.761364
158 VO4 ADP 0.420168 0.770115
159 OAD 0.419355 0.790698
160 QXG 0.419355 0.852273
161 ADP BMA 0.419355 0.770115
162 DTA 0.419048 0.738095
163 M2T 0.419048 0.674157
164 SAI 0.418803 0.693182
165 COT 0.418182 0.742268
166 H1Q 0.417391 0.776471
167 BV8 0.416667 0.72
168 S7M 0.416667 0.692308
169 LAQ 0.416667 0.769231
170 6YZ 0.416667 0.790698
171 SMM 0.416667 0.688172
172 V47 0.416667 0.714286
173 J4G 0.416 0.813953
174 YLB 0.414815 0.752688
175 YLC 0.414815 0.769231
176 NAD IBO 0.414815 0.809524
177 NAD TDB 0.414815 0.809524
178 ADQ 0.414634 0.790698
179 A3R 0.414634 0.784091
180 J7C 0.414414 0.685393
181 48N 0.413534 0.775281
182 HQG 0.413223 0.77907
183 AYB 0.413043 0.744681
184 SXZ 0.412698 0.692308
185 ARG AMP 0.412214 0.741935
186 BVT 0.412088 0.712871
187 EEM 0.411765 0.655914
188 EU9 0.410448 0.723404
189 NAX 0.410448 0.797753
190 EP4 0.409524 0.651685
191 MYR AMP 0.409449 0.712766
192 KXW 0.409091 0.688889
193 TAD 0.409091 0.786517
194 IOT 0.408759 0.744681
195 9X8 0.408 0.793103
196 4UV 0.407692 0.793103
197 ALF ADP 3PG 0.407407 0.747253
198 AF3 ADP 3PG 0.407407 0.747253
199 VRT 0.40678 0.704545
200 5SV 0.406504 0.717391
201 YLA 0.405797 0.752688
202 DSH 0.405405 0.685393
203 A3T 0.405172 0.705882
204 BT5 0.404255 0.763441
205 BJW 0.403226 0.727273
206 0UM 0.403226 0.663043
207 ATP A 0.403101 0.797619
208 ATP A A A 0.403101 0.797619
209 MTA 0.401869 0.686047
210 A3N 0.401786 0.659091
211 BIS 0.401575 0.744444
212 JB6 0.401575 0.825581
213 AR6 AR6 0.401515 0.788235
214 4UU 0.401515 0.793103
215 80F 0.401408 0.791209
216 TXD 0.4 0.784091
217 A7D 0.4 0.709302
218 6V0 0.4 0.775281
219 NAI 0.4 0.784091
220 D4F 0.4 0.788889
Similar Ligands (3D)
Ligand no: 1; Ligand: WSA; Similar ligands found: 2
No: Ligand Similarity coefficient
1 KB7 0.9032
2 M7G 0.8810
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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