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
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: WSA; Similar ligands found: 178
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 TSB 0.638095 0.940476
14 53H 0.638095 0.918605
15 52H 0.628571 0.918605
16 NVA LMS 0.62037 0.91954
17 LEU LMS 0.614679 0.91954
18 NSS 0.611111 0.964286
19 G5A 0.596154 0.964286
20 5AS 0.553398 0.896552
21 P5A 0.552632 0.920455
22 4YB 0.53719 0.964706
23 67D 0.523438 0.94186
24 649 0.52 0.942529
25 AHX 0.495726 0.816092
26 SLU 0.492537 0.930233
27 5AL 0.486726 0.8
28 FA5 0.483607 0.845238
29 DLL 0.483051 0.821429
30 A 0.480769 0.785714
31 AMP 0.480769 0.785714
32 7MD 0.48 0.788889
33 XAH 0.479675 0.788889
34 SRP 0.478261 0.823529
35 SON 0.477064 0.802326
36 V1N 0.475806 0.788235
37 ADX 0.472727 0.904762
38 CA0 0.472727 0.790698
39 AMP MG 0.471698 0.747126
40 NB8 0.471074 0.816092
41 FYA 0.471074 0.821429
42 5X8 0.468468 0.738095
43 A2D 0.46729 0.809524
44 ABM 0.46729 0.767442
45 3UK 0.466667 0.811765
46 OOB 0.466102 0.821429
47 AN2 0.463636 0.8
48 LAD 0.46281 0.786517
49 SRA 0.462264 0.811765
50 AMO 0.462185 0.823529
51 YAP 0.459677 0.835294
52 AU1 0.459459 0.790698
53 AP2 0.458716 0.781609
54 A12 0.458716 0.781609
55 BA3 0.458716 0.809524
56 AOC 0.457944 0.705882
57 DAL AMP 0.457627 0.77907
58 SAH 0.45614 0.72093
59 B4P 0.454545 0.809524
60 AP5 0.454545 0.809524
61 ADP 0.454545 0.788235
62 8QN 0.453782 0.8
63 AMP DBH 0.452381 0.75
64 ANP 0.452174 0.790698
65 GAP 0.452174 0.770115
66 PRX 0.451327 0.75
67 AR6 0.451327 0.788235
68 APR 0.451327 0.788235
69 WAQ 0.45082 0.784091
70 PAJ 0.45 0.747253
71 5CD 0.45 0.690476
72 XYA 0.44898 0.702381
73 ADN 0.44898 0.702381
74 RAB 0.44898 0.702381
75 RBY 0.447368 0.781609
76 ADV 0.447368 0.781609
77 TXA 0.447154 0.781609
78 ME8 0.447154 0.788889
79 ADP MG 0.446429 0.758621
80 M33 0.446429 0.77907
81 TYR AMP 0.444444 0.802326
82 ADP BEF 0.442478 0.741573
83 50T 0.442478 0.758621
84 ACP 0.442478 0.790698
85 BEF ADP 0.442478 0.741573
86 ATP 0.442478 0.788235
87 25A 0.441667 0.809524
88 9SN 0.44 0.775281
89 APC 0.438596 0.781609
90 5FA 0.438596 0.788235
91 AQP 0.438596 0.788235
92 ARG AMP 0.438462 0.741935
93 4AD 0.438017 0.813953
94 7MC 0.43609 0.771739
95 1ZZ 0.435484 0.731183
96 PTJ 0.435484 0.755556
97 AD9 0.434783 0.770115
98 ADP PO3 0.434783 0.785714
99 SA8 0.434783 0.67033
100 AGS 0.434783 0.813953
101 SAP 0.434783 0.813953
102 00A 0.434426 0.784091
103 3DH 0.433962 0.686047
104 MAP 0.433333 0.772727
105 A22 0.433333 0.8
106 ADP ALF 0.432203 0.733333
107 ALF ADP 0.432203 0.733333
108 ATP MG 0.431034 0.758621
109 SFG 0.429825 0.705882
110 VO4 ADP 0.428571 0.77907
111 ANP MG 0.428571 0.772727
112 TXE 0.428571 0.784091
113 ADP VO4 0.428571 0.77907
114 3NZ 0.427419 0.735632
115 PR8 0.427419 0.777778
116 TAT 0.42735 0.802326
117 ACQ 0.42735 0.790698
118 SAM 0.42735 0.692308
119 7C5 0.426357 0.727273
120 A1R 0.42623 0.784091
121 5N5 0.425743 0.682353
122 A3S 0.424779 0.738095
123 YLP 0.424242 0.752688
124 3OD 0.424 0.790698
125 GJV 0.423423 0.67033
126 6RE 0.422018 0.677778
127 A4D 0.421569 0.702381
128 D3Y 0.421488 0.741176
129 NXX 0.421053 0.802326
130 DND 0.421053 0.802326
131 25L 0.420635 0.8
132 ATF 0.420168 0.761364
133 OAD 0.419355 0.790698
134 ADP BMA 0.419355 0.770115
135 M2T 0.419048 0.674157
136 DTA 0.419048 0.738095
137 SAI 0.418803 0.693182
138 COT 0.418182 0.742268
139 LAQ 0.416667 0.769231
140 S7M 0.416667 0.692308
141 SMM 0.416667 0.688172
142 A A 0.416 0.788235
143 YLB 0.414815 0.752688
144 YLC 0.414815 0.769231
145 ADQ 0.414634 0.790698
146 J7C 0.414414 0.685393
147 48N 0.413534 0.775281
148 AYB 0.413043 0.744681
149 SXZ 0.412698 0.692308
150 EEM 0.411765 0.655914
151 NAX 0.410448 0.797753
152 NAD IBO 0.410072 0.772727
153 EP4 0.409524 0.651685
154 MYR AMP 0.409449 0.712766
155 TAD 0.409091 0.786517
156 IOT 0.408759 0.744681
157 4UV 0.407692 0.793103
158 LA8 ALF 3PG 0.407407 0.747253
159 ALF ADP 3PG 0.407407 0.747253
160 AF3 ADP 3PG 0.407407 0.747253
161 VRT 0.40678 0.704545
162 5SV 0.406504 0.717391
163 YLA 0.405797 0.752688
164 DSH 0.405405 0.685393
165 A3T 0.405172 0.705882
166 BT5 0.404255 0.763441
167 0UM 0.403226 0.663043
168 ATP A A A 0.403101 0.797619
169 MTA 0.401869 0.686047
170 A3N 0.401786 0.659091
171 JB6 0.401575 0.825581
172 BIS 0.401575 0.744444
173 AR6 AR6 0.401515 0.788235
174 4UU 0.401515 0.793103
175 NAI 0.4 0.784091
176 6V0 0.4 0.775281
177 TXD 0.4 0.784091
178 A7D 0.4 0.709302
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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