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