Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
67D A:201;
Valid;
none;
Kd = 0.23 uM
541.536 C23 H23 N7 O7 S c1ccc...
GOL B:201;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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: 67D; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 67D 1 1
2 WSA 0.523438 0.94186
3 G5A 0.449153 0.909091
4 4YB 0.44697 0.954023
5 649 0.433824 0.911111
6 YSA 0.416667 0.931035
7 52H 0.408 0.866667
8 A5A 0.403226 0.896552
9 TYM 0.402878 0.795455
10 P5A 0.4 0.89011
11 SSA 0.4 0.909091
12 KAA 0.4 0.9
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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