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 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: WSA; Similar ligands found: 206
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 54H 0.644231 0.929412
12 VMS 0.644231 0.929412
13 TSB 0.638095 0.940476
14 53H 0.638095 0.918605
15 52H 0.628571 0.918605
16 NSS 0.611111 0.964286
17 NVA LMS 0.605505 0.931035
18 LEU LMS 0.6 0.931035
19 G5A 0.596154 0.964286
20 8PZ 0.587719 0.987952
21 8X1 0.577982 0.931035
22 B1U 0.555556 0.888889
23 5AS 0.553398 0.896552
24 P5A 0.552632 0.920455
25 4YB 0.53719 0.964706
26 LMS 0.524752 0.951219
27 67D 0.523438 0.94186
28 649 0.52 0.942529
29 8Q2 0.515873 0.953488
30 AHX 0.495726 0.816092
31 SLU 0.492537 0.930233
32 5AL 0.486726 0.8
33 FA5 0.483607 0.845238
34 DLL 0.483051 0.821429
35 A 0.480769 0.785714
36 AMP 0.480769 0.785714
37 7MD 0.48 0.788889
38 XAH 0.479675 0.788889
39 SRP 0.478261 0.823529
40 SON 0.477064 0.802326
41 V1N 0.475806 0.788235
42 ADX 0.472727 0.904762
43 CA0 0.472727 0.790698
44 FYA 0.471074 0.821429
45 NB8 0.471074 0.816092
46 KG4 0.468468 0.790698
47 5X8 0.468468 0.738095
48 A2D 0.46729 0.809524
49 ABM 0.46729 0.767442
50 45A 0.46729 0.767442
51 3UK 0.466667 0.811765
52 OOB 0.466102 0.821429
53 AN2 0.463636 0.8
54 LAD 0.46281 0.786517
55 SRA 0.462264 0.811765
56 AMO 0.462185 0.823529
57 8LE 0.46087 0.772727
58 APC MG 0.460177 0.767442
59 YAP 0.459677 0.835294
60 AU1 0.459459 0.790698
61 9K8 0.459016 0.787234
62 AP2 0.458716 0.781609
63 A12 0.458716 0.781609
64 BA3 0.458716 0.809524
65 AOC 0.457944 0.705882
66 8LQ 0.457627 0.802326
67 SAH 0.45614 0.72093
68 AP5 0.454545 0.809524
69 B4P 0.454545 0.809524
70 ADP 0.454545 0.788235
71 8QN 0.453782 0.8
72 9ZA 0.453782 0.784091
73 9ZD 0.453782 0.784091
74 8LH 0.452991 0.781609
75 AMP DBH 0.452381 0.75
76 GAP 0.452174 0.770115
77 ANP 0.452174 0.790698
78 AR6 0.451327 0.788235
79 APR 0.451327 0.788235
80 PRX 0.451327 0.75
81 WAQ 0.45082 0.784091
82 B5V 0.45082 0.802326
83 ADP MG 0.45045 0.785714
84 AT4 0.45045 0.802326
85 PAJ 0.45 0.747253
86 5CD 0.45 0.690476
87 ADN 0.44898 0.702381
88 XYA 0.44898 0.702381
89 RAB 0.44898 0.702381
90 ADV 0.447368 0.781609
91 RBY 0.447368 0.781609
92 ME8 0.447154 0.788889
93 TXA 0.447154 0.781609
94 M33 0.446429 0.77907
95 DAL AMP 0.445378 0.77907
96 HEJ 0.442478 0.788235
97 ACP 0.442478 0.790698
98 50T 0.442478 0.758621
99 ATP 0.442478 0.788235
100 25A 0.441667 0.809524
101 9SN 0.44 0.775281
102 APC 0.438596 0.781609
103 5FA 0.438596 0.788235
104 AQP 0.438596 0.788235
105 4AD 0.438017 0.813953
106 B5M 0.436508 0.793103
107 B5Y 0.436508 0.793103
108 7MC 0.43609 0.771739
109 1ZZ 0.435484 0.731183
110 PTJ 0.435484 0.755556
111 SA8 0.434783 0.67033
112 AGS 0.434783 0.813953
113 SAP 0.434783 0.813953
114 AD9 0.434783 0.770115
115 ADP PO3 0.434783 0.785714
116 ATP MG 0.434783 0.785714
117 00A 0.434426 0.784091
118 3DH 0.433962 0.686047
119 A22 0.433333 0.8
120 MAP 0.433333 0.772727
121 ADP ALF 0.432203 0.733333
122 ALF ADP 0.432203 0.733333
123 DQV 0.430769 0.821429
124 SFG 0.429825 0.705882
125 OZV 0.429752 0.788235
126 TYR AMP 0.429688 0.813953
127 VO4 ADP 0.428571 0.77907
128 TXE 0.428571 0.784091
129 ADP VO4 0.428571 0.77907
130 3NZ 0.427419 0.735632
131 PR8 0.427419 0.777778
132 T99 0.42735 0.802326
133 TAT 0.42735 0.802326
134 SAM 0.42735 0.692308
135 ACQ 0.42735 0.790698
136 7C5 0.426357 0.727273
137 A1R 0.42623 0.784091
138 5N5 0.425743 0.682353
139 A3S 0.424779 0.738095
140 KOY 0.424242 0.732558
141 YLP 0.424242 0.752688
142 3OD 0.424 0.790698
143 GJV 0.423423 0.67033
144 6RE 0.422018 0.677778
145 A4D 0.421569 0.702381
146 D3Y 0.421488 0.741176
147 DND 0.421053 0.802326
148 NXX 0.421053 0.802326
149 25L 0.420635 0.8
150 F2R 0.42029 0.752688
151 ATF 0.420168 0.761364
152 ADP BMA 0.419355 0.770115
153 OAD 0.419355 0.790698
154 DTA 0.419048 0.738095
155 M2T 0.419048 0.674157
156 SAI 0.418803 0.693182
157 COT 0.418182 0.742268
158 H1Q 0.417391 0.776471
159 BV8 0.416667 0.72
160 SMM 0.416667 0.688172
161 S7M 0.416667 0.692308
162 6YZ 0.416667 0.790698
163 LAQ 0.416667 0.769231
164 J4G 0.416 0.813953
165 A A 0.416 0.788235
166 YLC 0.414815 0.769231
167 YLB 0.414815 0.752688
168 ADQ 0.414634 0.790698
169 A3R 0.414634 0.784091
170 J7C 0.414414 0.685393
171 48N 0.413534 0.775281
172 HQG 0.413223 0.77907
173 AYB 0.413043 0.744681
174 SXZ 0.412698 0.692308
175 ARG AMP 0.412214 0.741935
176 BVT 0.412088 0.712871
177 EEM 0.411765 0.655914
178 NAX 0.410448 0.797753
179 EP4 0.409524 0.651685
180 MYR AMP 0.409449 0.712766
181 TAD 0.409091 0.786517
182 IOT 0.408759 0.744681
183 9X8 0.408 0.793103
184 4UV 0.407692 0.793103
185 AF3 ADP 3PG 0.407407 0.747253
186 VRT 0.40678 0.704545
187 5SV 0.406504 0.717391
188 YLA 0.405797 0.752688
189 DSH 0.405405 0.685393
190 A3T 0.405172 0.705882
191 BT5 0.404255 0.763441
192 0UM 0.403226 0.663043
193 BJW 0.403226 0.727273
194 ATP A 0.403101 0.797619
195 ATP A A A 0.403101 0.797619
196 MTA 0.401869 0.686047
197 A3N 0.401786 0.659091
198 BIS 0.401575 0.744444
199 JB6 0.401575 0.825581
200 AR6 AR6 0.401515 0.788235
201 4UU 0.401515 0.793103
202 80F 0.401408 0.791209
203 TXD 0.4 0.784091
204 A7D 0.4 0.709302
205 6V0 0.4 0.775281
206 NAI 0.4 0.784091
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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