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
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: KAA; Similar ligands found: 215
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 DSZ 0.769231 0.920455
6 LSS 0.769231 0.9
7 A5A 0.752809 0.908046
8 VMS 0.736264 0.88764
9 54H 0.736264 0.88764
10 TSB 0.728261 0.897727
11 53H 0.728261 0.877778
12 52H 0.717391 0.877778
13 YSA 0.707071 0.920455
14 NVA LMS 0.705263 0.9
15 G5A 0.7 0.965116
16 NSS 0.694737 0.920455
17 LEU LMS 0.680412 0.879121
18 XAH 0.673267 0.853933
19 WSA 0.669811 0.931035
20 5AS 0.633333 0.898876
21 LAD 0.623762 0.852273
22 P5A 0.607843 0.988506
23 4YB 0.558559 0.921348
24 649 0.552632 0.94382
25 AHX 0.542857 0.8
26 SON 0.541667 0.786517
27 CA0 0.536082 0.755556
28 7MD 0.535714 0.833333
29 5AL 0.534653 0.764045
30 A 0.532609 0.75
31 AMP 0.532609 0.75
32 5X8 0.530612 0.704545
33 SRP 0.524272 0.806818
34 DSH 0.521277 0.75
35 AMP MG 0.521277 0.714286
36 ADX 0.520408 0.863636
37 SLU 0.520325 0.868132
38 SA8 0.52 0.695652
39 ABM 0.515789 0.733333
40 A2D 0.515789 0.752809
41 SAH 0.514852 0.727273
42 SRA 0.510638 0.775281
43 AN2 0.510204 0.764045
44 YLP 0.508621 0.815217
45 5N5 0.505747 0.689655
46 AOC 0.505263 0.674157
47 A12 0.505155 0.766667
48 AP2 0.505155 0.766667
49 BA3 0.505155 0.752809
50 AU1 0.50505 0.755556
51 AMO 0.504673 0.786517
52 NB8 0.5 0.78022
53 5CD 0.5 0.659091
54 AP5 0.5 0.752809
55 B4P 0.5 0.752809
56 XYA 0.5 0.689655
57 ADP 0.5 0.752809
58 ME8 0.5 0.774194
59 RAB 0.5 0.689655
60 ADN 0.5 0.689655
61 TXA 0.5 0.747253
62 SFG 0.5 0.712644
63 YLB 0.495798 0.815217
64 YLC 0.495798 0.833333
65 8QN 0.495327 0.764045
66 GAP 0.495146 0.775281
67 S4M 0.494845 0.712766
68 3DH 0.494624 0.655556
69 AYB 0.491803 0.806452
70 M33 0.49 0.744444
71 ADP MG 0.49 0.725275
72 DAL AMP 0.485981 0.744444
73 SAI 0.485437 0.7
74 ADP BEF 0.485149 0.709677
75 50T 0.485149 0.725275
76 ACP 0.485149 0.755556
77 BEF ADP 0.485149 0.709677
78 ATP 0.485149 0.752809
79 YLA 0.483607 0.815217
80 EP4 0.483516 0.641304
81 7MC 0.483333 0.815217
82 A4D 0.483146 0.689655
83 K15 0.481818 0.691489
84 3UK 0.481818 0.755556
85 S7M 0.481132 0.698925
86 SMM 0.481132 0.694737
87 SAM 0.480769 0.698925
88 ANP 0.480769 0.755556
89 PRX 0.480392 0.736264
90 AQP 0.480392 0.752809
91 AR6 0.480392 0.752809
92 APC 0.480392 0.766667
93 APR 0.480392 0.752809
94 5FA 0.480392 0.752809
95 A7D 0.48 0.735632
96 GJV 0.479592 0.714286
97 6RE 0.479167 0.703297
98 DTA 0.478261 0.704545
99 WAQ 0.477477 0.808989
100 4AD 0.477064 0.777778
101 PAJ 0.477064 0.734043
102 EEM 0.47619 0.663158
103 ADP PO3 0.475728 0.75
104 RBY 0.475728 0.766667
105 SAP 0.475728 0.777778
106 AGS 0.475728 0.777778
107 AD9 0.475728 0.736264
108 ADV 0.475728 0.766667
109 ARG AMP 0.474576 0.784946
110 YAP 0.473684 0.777778
111 FA5 0.473684 0.786517
112 DLL 0.472727 0.764045
113 62X 0.472727 0.677083
114 ATF 0.471698 0.728261
115 ATP MG 0.471154 0.725275
116 J7C 0.469388 0.711111
117 OOB 0.46789 0.764045
118 ANP MG 0.46729 0.73913
119 ACQ 0.466667 0.755556
120 TAT 0.466667 0.766667
121 A3S 0.465347 0.724138
122 9SN 0.464912 0.723404
123 0UM 0.463636 0.725275
124 TYM 0.46281 0.786517
125 M2T 0.462366 0.645161
126 FYA 0.460177 0.764045
127 PTJ 0.460177 0.723404
128 1ZZ 0.460177 0.755319
129 BIS 0.460177 0.75
130 00A 0.459459 0.731183
131 A22 0.458716 0.744444
132 MAP 0.458716 0.73913
133 ADP ALF 0.457944 0.702128
134 ALF ADP 0.457944 0.702128
135 MTA 0.457447 0.655556
136 VRT 0.457143 0.711111
137 KB1 0.45614 0.688172
138 MYR AMP 0.45614 0.736842
139 OAD 0.455357 0.755556
140 N0B 0.454545 0.815217
141 A3N 0.454545 0.666667
142 5SV 0.454545 0.741935
143 25A 0.454545 0.752809
144 YLY 0.453846 0.806452
145 KH3 0.453782 0.702128
146 VO4 ADP 0.453704 0.744444
147 ADP VO4 0.453704 0.744444
148 IOT 0.451613 0.806452
149 PR8 0.451327 0.842697
150 ADQ 0.45045 0.755556
151 A1R 0.45045 0.808989
152 AAT 0.448598 0.733333
153 3OD 0.447368 0.755556
154 SXZ 0.447368 0.698925
155 JB6 0.447368 0.788889
156 MHZ 0.446602 0.723404
157 48N 0.446281 0.741935
158 MAO 0.445545 0.741935
159 A3G 0.444444 0.735632
160 TYR AMP 0.444444 0.747253
161 ADP BMA 0.442478 0.736264
162 A3T 0.442308 0.693182
163 TAD 0.441667 0.771739
164 AMP DBH 0.440678 0.698925
165 TXE 0.439024 0.75
166 ALF ADP 3PG 0.439024 0.715789
167 LA8 ALF 3PG 0.439024 0.715789
168 ZAS 0.438776 0.688889
169 LAQ 0.438017 0.793478
170 7C5 0.436975 0.677419
171 LPA AMP 0.434426 0.774194
172 25L 0.431034 0.744444
173 6V0 0.430894 0.741935
174 NEC 0.43 0.651685
175 GEK 0.428571 0.741573
176 S8M 0.428571 0.741573
177 4UV 0.428571 0.73913
178 OMR 0.427419 0.747368
179 A A 0.426087 0.733333
180 AR6 AR6 0.421488 0.733333
181 4UU 0.421488 0.73913
182 D3Y 0.419643 0.707865
183 TXD 0.419355 0.75
184 DND 0.419355 0.747253
185 NAX 0.419355 0.763441
186 NXX 0.419355 0.747253
187 SO8 0.416667 0.67033
188 AF3 ADP 3PG 0.416 0.715789
189 COD 0.415385 0.808511
190 2VA 0.415094 0.677778
191 AHZ 0.414634 0.71875
192 3AM 0.414141 0.738636
193 T5A 0.414062 0.739583
194 3NZ 0.413793 0.703297
195 ATP A A A 0.411765 0.741573
196 5AD 0.411111 0.609195
197 AFH 0.409836 0.734043
198 7D5 0.408163 0.722222
199 UP5 0.408 0.73913
200 4UW 0.408 0.715789
201 NAI 0.408 0.731183
202 NAD IBO 0.407692 0.72043
203 A5D 0.407407 0.704545
204 7D7 0.406593 0.647727
205 GTA 0.406504 0.701031
206 4TA 0.40458 0.729167
207 A3P 0.403846 0.75
208 A2P 0.403846 0.738636
209 594 0.402985 0.864583
210 G3A 0.401639 0.723404
211 4TC 0.401575 0.741935
212 BT5 0.401515 0.787234
213 V3L 0.4 0.752809
214 67D 0.4 0.9
215 CNA 0.4 0.766667
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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