Receptor
PDB id Resolution Class Description Source Keywords
5IPE 1.45 Å EC: 3.-.-.- HUMAN HISTIDINE TRIAD NUCLEOTIDE BINDING PROTEIN 1 (HHINT1) THIOPHOSPHORAMIDATE CATALYTIC PRODUCT COMPLEX HOMO SAPIENS HINT HISTIDINE TRIAD HIT HYDROLASE
Ref.: CAUGHT BEFORE RELEASED: STRUCTURAL MAPPING OF THE R TRAJECTORY FOR THE SOFOSBUVIR ACTIVATING ENZYME, HU HISTIDINE TRIAD NUCLEOTIDE BINDING PROTEIN 1 (HHINT BIOCHEMISTRY V. 56 3559 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:202;
B:203;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
6CG A:201;
Valid;
none;
submit data
379.286 C10 H14 N5 O7 P S c1nc2...
CL B:201;
Invalid;
none;
submit data
35.453 Cl [Cl-]
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 (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6N3V Kd = 2.45 uM KB7 C13 H18 N6 O6 CCNC(=O)OC....
2 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
3 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
4 6N3W Kd = 1.56 uM KBJ C19 H22 N6 O6 c1ccc(cc1)....
5 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
6 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 6N3X Kd = 8.09 uM KBD C18 H20 N6 O6 c1ccc(cc1)....
8 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
9 4RHN - RIB C5 H10 O5 C([C@@H]1[....
10 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
12 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
13 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
14 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
15 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
16 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
17 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
18 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
19 6N3Y Kd = 3.65 uM HHJ C21 H23 N7 O6 c1ccc2c(c1....
20 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
21 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
22 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 6N3V Kd = 2.45 uM KB7 C13 H18 N6 O6 CCNC(=O)OC....
2 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
3 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
4 6N3W Kd = 1.56 uM KBJ C19 H22 N6 O6 c1ccc(cc1)....
5 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
6 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 6N3X Kd = 8.09 uM KBD C18 H20 N6 O6 c1ccc(cc1)....
8 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
9 4RHN - RIB C5 H10 O5 C([C@@H]1[....
10 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
12 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
13 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
14 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
15 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
16 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
17 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
18 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
19 6N3Y Kd = 3.65 uM HHJ C21 H23 N7 O6 c1ccc2c(c1....
20 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
21 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
22 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
23 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
24 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6N3V Kd = 2.45 uM KB7 C13 H18 N6 O6 CCNC(=O)OC....
2 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
3 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
4 6N3W Kd = 1.56 uM KBJ C19 H22 N6 O6 c1ccc(cc1)....
5 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
6 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 6N3X Kd = 8.09 uM KBD C18 H20 N6 O6 c1ccc(cc1)....
8 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
9 4RHN - RIB C5 H10 O5 C([C@@H]1[....
10 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
12 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
13 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
14 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
15 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
16 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
17 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
18 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
19 6N3Y Kd = 3.65 uM HHJ C21 H23 N7 O6 c1ccc2c(c1....
20 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
21 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
22 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
23 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
24 3N1T - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
25 3N1S - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
26 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6CG; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 6CG 1 1
2 6CE 0.617647 0.869048
3 AJQ 0.596154 0.91358
4 G2Q 0.574468 0.8875
5 C1Z 0.5 0.909091
6 GZ0 0.5 0.876543
7 GNG 0.470588 0.777778
8 HHJ 0.468468 0.755814
9 38V 0.45082 0.865854
10 9BG 0.423729 0.875
11 AKW 0.422414 0.91358
12 4UO 0.411765 0.782051
13 XTS 0.411765 0.782051
14 NYZ 0.408163 0.864198
Similar Ligands (3D)
Ligand no: 1; Ligand: 6CG; Similar ligands found: 64
No: Ligand Similarity coefficient
1 5GP 0.9705
2 XMP 0.9658
3 AMP 0.9613
4 IMP 0.9590
5 EO7 0.9565
6 G 0.9535
7 71V 0.9469
8 LMS 0.9468
9 8GM 0.9457
10 D5M 0.9443
11 IMU 0.9416
12 8OP 0.9414
13 45A 0.9387
14 6OG 0.9353
15 DG 0.9338
16 DGP 0.9338
17 8BR 0.9334
18 G7M 0.9332
19 IRP 0.9288
20 ABM 0.9273
21 AOC 0.9233
22 8OG 0.9226
23 AMP MG 0.9218
24 KB7 0.9194
25 A3N 0.9189
26 J7C 0.9158
27 93A 0.9158
28 DI 0.9124
29 FMP 0.9119
30 6MZ 0.9076
31 C2R 0.9070
32 MTA 0.9066
33 6RE 0.9055
34 NIA 0.9055
35 SRA 0.9039
36 ZAS 0.9036
37 N5O 0.9029
38 6MA 0.9025
39 JLN 0.9007
40 NEC 0.8989
41 DSH 0.8947
42 AMZ 0.8944
43 NMN 0.8886
44 PFU 0.8886
45 GDP 0.8882
46 NCN 0.8875
47 MCF 0.8855
48 7D5 0.8848
49 3DH 0.8804
50 GMP 0.8777
51 ADP 0.8732
52 NWZ 0.8720
53 NWQ 0.8707
54 GP2 0.8657
55 CA0 0.8654
56 EP4 0.8643
57 M7G 0.8638
58 AS 0.8637
59 5AS 0.8633
60 ADN 0.8631
61 GJV 0.8628
62 KG4 0.8616
63 A2P 0.8597
64 2FA 0.8586
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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