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Receptor
PDB id Resolution Class Description Source Keywords
4EQE 1.52 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HISTIDINE TRIAD NUCLEOTIDE-BINDING PROT (HINT1) FROM HUMAN COMPLEXED WITH LYS-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:201;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
KAA B:202;
Valid;
none;
submit data
474.492 C16 H26 N8 O7 S c1nc(...
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: KAA; Similar ligands found: 229
No: Ligand ECFP6 Tc MDL keys Tc
1 KAA 1 1
2 SSA 0.804598 0.942529
3 GSU 0.802198 0.942529
4 5CA 0.786517 0.942529
5 LSS 0.769231 0.9
6 DSZ 0.769231 0.920455
7 A5A 0.752809 0.908046
8 VMS 0.736264 0.88764
9 54H 0.736264 0.88764
10 53H 0.728261 0.877778
11 TSB 0.728261 0.897727
12 52H 0.717391 0.877778
13 YSA 0.707071 0.920455
14 NVA LMS 0.705263 0.911111
15 G5A 0.7 0.965116
16 NSS 0.694737 0.920455
17 LEU LMS 0.680412 0.89011
18 XAH 0.673267 0.853933
19 WSA 0.669811 0.931035
20 8X1 0.639175 0.954545
21 5AS 0.633333 0.898876
22 8PZ 0.631068 0.920455
23 LAD 0.623762 0.852273
24 P5A 0.607843 0.988506
25 LMS 0.602273 0.906977
26 8Q2 0.575221 0.89011
27 4YB 0.558559 0.921348
28 649 0.552632 0.94382
29 AHX 0.542857 0.8
30 SON 0.541667 0.786517
31 CA0 0.536082 0.755556
32 7MD 0.535714 0.833333
33 5AL 0.534653 0.764045
34 AMP 0.532609 0.75
35 A 0.532609 0.75
36 5X8 0.530612 0.704545
37 SRP 0.524272 0.806818
38 DSH 0.521277 0.75
39 ADX 0.520408 0.863636
40 SLU 0.520325 0.868132
41 SA8 0.52 0.695652
42 A2D 0.515789 0.752809
43 ABM 0.515789 0.733333
44 SAH 0.514852 0.727273
45 SRA 0.510638 0.775281
46 AN2 0.510204 0.764045
47 YLP 0.508621 0.815217
48 5N5 0.505747 0.689655
49 AOC 0.505263 0.674157
50 AP2 0.505155 0.766667
51 A12 0.505155 0.766667
52 BA3 0.505155 0.752809
53 AU1 0.50505 0.755556
54 AMO 0.504673 0.786517
55 NB8 0.5 0.78022
56 SFG 0.5 0.712644
57 XYA 0.5 0.689655
58 AP5 0.5 0.752809
59 ADP 0.5 0.752809
60 ME8 0.5 0.774194
61 B4P 0.5 0.752809
62 TXA 0.5 0.747253
63 RAB 0.5 0.689655
64 5CD 0.5 0.659091
65 ADN 0.5 0.689655
66 YLC 0.495798 0.833333
67 YLB 0.495798 0.815217
68 8QN 0.495327 0.764045
69 9ZA 0.495327 0.75
70 9ZD 0.495327 0.75
71 GAP 0.495146 0.775281
72 AT4 0.494949 0.766667
73 S4M 0.494845 0.712766
74 3DH 0.494624 0.655556
75 AYB 0.491803 0.806452
76 M33 0.49 0.744444
77 DAL AMP 0.485981 0.744444
78 SAI 0.485437 0.7
79 ACP 0.485149 0.755556
80 50T 0.485149 0.725275
81 ATP 0.485149 0.752809
82 HEJ 0.485149 0.752809
83 YLA 0.483607 0.815217
84 EP4 0.483516 0.641304
85 7MC 0.483333 0.815217
86 A4D 0.483146 0.689655
87 K15 0.481818 0.691489
88 3UK 0.481818 0.755556
89 S7M 0.481132 0.698925
90 SMM 0.481132 0.694737
91 SAM 0.480769 0.698925
92 ANP 0.480769 0.755556
93 PRX 0.480392 0.736264
94 APC 0.480392 0.766667
95 APR 0.480392 0.752809
96 AR6 0.480392 0.752809
97 AQP 0.480392 0.752809
98 5FA 0.480392 0.752809
99 A7D 0.48 0.735632
100 GJV 0.479592 0.714286
101 6RE 0.479167 0.703297
102 DTA 0.478261 0.704545
103 WAQ 0.477477 0.808989
104 4AD 0.477064 0.777778
105 PAJ 0.477064 0.734043
106 EEM 0.47619 0.663158
107 F2R 0.475806 0.795699
108 AGS 0.475728 0.777778
109 SAP 0.475728 0.777778
110 ADV 0.475728 0.766667
111 RBY 0.475728 0.766667
112 AD9 0.475728 0.736264
113 ADP PO3 0.475728 0.75
114 YAP 0.473684 0.777778
115 FA5 0.473684 0.786517
116 9K8 0.473214 0.737374
117 DLL 0.472727 0.764045
118 62X 0.472727 0.677083
119 ATF 0.471698 0.728261
120 ARG AMP 0.470085 0.784946
121 J7C 0.469388 0.711111
122 OOB 0.46789 0.764045
123 TAT 0.466667 0.766667
124 T99 0.466667 0.766667
125 ACQ 0.466667 0.755556
126 A3S 0.465347 0.724138
127 9SN 0.464912 0.723404
128 0UM 0.463636 0.725275
129 TYM 0.46281 0.786517
130 M2T 0.462366 0.645161
131 1ZZ 0.460177 0.755319
132 FYA 0.460177 0.764045
133 PTJ 0.460177 0.723404
134 BIS 0.460177 0.75
135 00A 0.459459 0.731183
136 MAP 0.458716 0.73913
137 A22 0.458716 0.744444
138 ADP ALF 0.457944 0.702128
139 ALF ADP 0.457944 0.702128
140 MTA 0.457447 0.655556
141 VRT 0.457143 0.711111
142 KB1 0.45614 0.688172
143 MYR AMP 0.45614 0.736842
144 OAD 0.455357 0.755556
145 25A 0.454545 0.752809
146 A3N 0.454545 0.666667
147 5SV 0.454545 0.741935
148 N0B 0.454545 0.815217
149 YLY 0.453846 0.806452
150 KH3 0.453782 0.702128
151 VO4 ADP 0.453704 0.744444
152 ADP VO4 0.453704 0.744444
153 6YZ 0.453704 0.755556
154 IOT 0.451613 0.806452
155 B5V 0.451327 0.747253
156 PR8 0.451327 0.842697
157 A1R 0.45045 0.808989
158 ADQ 0.45045 0.755556
159 AAT 0.448598 0.733333
160 JB6 0.447368 0.788889
161 SXZ 0.447368 0.698925
162 3OD 0.447368 0.755556
163 MHZ 0.446602 0.723404
164 48N 0.446281 0.741935
165 MAO 0.445545 0.741935
166 A3G 0.444444 0.735632
167 9X8 0.442478 0.758242
168 ADP BMA 0.442478 0.736264
169 A3T 0.442308 0.693182
170 TAD 0.441667 0.771739
171 AMP DBH 0.440678 0.698925
172 TYR AMP 0.440678 0.758242
173 TXE 0.439024 0.75
174 ZAS 0.438776 0.688889
175 LAQ 0.438017 0.793478
176 A3R 0.4375 0.808989
177 7C5 0.436975 0.677419
178 B5Y 0.435897 0.73913
179 B5M 0.435897 0.73913
180 LPA AMP 0.434426 0.774194
181 25L 0.431034 0.744444
182 6V0 0.430894 0.741935
183 NEC 0.43 0.651685
184 S8M 0.428571 0.741573
185 GEK 0.428571 0.741573
186 4UV 0.428571 0.73913
187 OMR 0.427419 0.747368
188 A A 0.426087 0.733333
189 F0P 0.424 0.733333
190 EO7 0.421569 0.866667
191 4UU 0.421488 0.73913
192 GA7 0.421488 0.747253
193 AR6 AR6 0.421488 0.733333
194 D3Y 0.419643 0.707865
195 NXX 0.419355 0.747253
196 TXD 0.419355 0.75
197 DND 0.419355 0.747253
198 NAX 0.419355 0.763441
199 DQV 0.418033 0.764045
200 SO8 0.416667 0.67033
201 AF3 ADP 3PG 0.416 0.715789
202 COD 0.415385 0.808511
203 2VA 0.415094 0.677778
204 AHZ 0.414634 0.71875
205 3AM 0.414141 0.738636
206 T5A 0.414062 0.739583
207 3NZ 0.413793 0.703297
208 ATP A A A 0.411765 0.741573
209 5AD 0.411111 0.609195
210 AFH 0.409836 0.734043
211 80F 0.409091 0.739583
212 7D5 0.408163 0.722222
213 UP5 0.408 0.73913
214 NAI 0.408 0.731183
215 4UW 0.408 0.715789
216 NVA 2AD 0.407407 0.703297
217 A5D 0.407407 0.704545
218 7D7 0.406593 0.647727
219 GTA 0.406504 0.701031
220 4TA 0.40458 0.729167
221 A3P 0.403846 0.75
222 A2P 0.403846 0.738636
223 594 0.402985 0.864583
224 G3A 0.401639 0.723404
225 4TC 0.401575 0.741935
226 BT5 0.401515 0.787234
227 CNA 0.4 0.766667
228 V3L 0.4 0.752809
229 67D 0.4 0.9
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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