-->
Receptor
PDB id Resolution Class Description Source Keywords
5IPC 1.3 Å EC: 3.-.-.- HUMAN HISTIDINE TRIAD NUCLEOTIDE BINDING PROTEIN 1 (HHINT1) MUTANT NUCLEOSIDE THIOPHOSPHORAMIDATE SUBSTRATE 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 A:203;
B:202;
A:202;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CL B:201;
Invalid;
none;
submit data
35.453 Cl [Cl-]
6CE A:201;
Valid;
Atoms found LESS than expected: % Diff = 0;
Kd = 13 uM
521.487 C20 H24 N7 O6 P S c1ccc...
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: 6CE; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 6CE 1 1
2 6CG 0.617647 0.869048
3 AJQ 0.481203 0.842697
4 G2Q 0.455285 0.818182
5 C1Z 0.414062 0.793103
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
APoc FAQ
Feedback