Receptor
PDB id Resolution Class Description Source Keywords
6N3V 1.45 Å EC: 3.-.-.- HUMAN HISTIDINE TRIAD NUCLEOTIDE BINDING PROTEIN 1 (HINT1) W 5'-O-[1-ETHYL]CARBAMOYL GUANOSINE HOMO SAPIENS HINT HISTIDINE TRIAD HIT HYDROLASE
Ref.: INHIBITION OF HINT1 MODULATES SPINAL NOCICEPTION AN EVOKED BEHAVIOR IN MICE. ACS CHEM NEUROSCI V. 10 4385 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:201;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
KB7 A:201;
 Valid;
 none;
 Kd = 2.45 uM
354.319 C13 H18 N6 O6 CCNC(...
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: KB7; Similar ligands found: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 KB7 1 1
2 KBD 0.772727 0.947368
3 KBJ 0.73913 0.911392
4 G 0.666667 0.8375
5 5GP 0.666667 0.8375
6 GMP 0.653846 0.88
7 GP3 0.636364 0.807229
8 GDP 0.629214 0.82716
9 GP2 0.629214 0.797619
10 GNH 0.622222 0.817073
11 Y9Z 0.616162 0.813953
12 GNP 0.612903 0.807229
13 9GM 0.612903 0.807229
14 GMV 0.608696 0.807229
15 GTP 0.608696 0.82716
16 ALF 5GP 0.608696 0.77907
17 GDP BEF 0.602151 0.817073
18 GCP 0.602151 0.807229
19 G1R 0.602151 0.839506
20 G2P 0.595745 0.797619
21 GSP 0.595745 0.788235
22 GTP MG 0.595745 0.8375
23 GAV 0.583333 0.797619
24 G2R 0.581633 0.819277
25 GDP ALF 0.571429 0.77907
26 GDP AF3 0.571429 0.77907
27 GTG 0.563107 0.8
28 GFB 0.563107 0.841463
29 GDR 0.563107 0.841463
30 JB2 0.561905 0.841463
31 GPG 0.56 0.819277
32 JB3 0.559633 0.831325
33 YGP 0.558824 0.790698
34 FEG 0.554545 0.793103
35 GDP 7MG 0.552381 0.819277
36 ZGP 0.54955 0.764045
37 GPD 0.542056 0.811765
38 GDX 0.542056 0.829268
39 GDC 0.538462 0.841463
40 GDD 0.538462 0.841463
41 GKE 0.538462 0.841463
42 3GP 0.533333 0.825
43 6CK 0.528302 0.8
44 G3A 0.528302 0.807229
45 G5P 0.523364 0.807229
46 GKD 0.518519 0.841463
47 NGD 0.513274 0.797619
48 U2G 0.5 0.8
49 2GP 0.5 0.814815
50 CG2 0.491379 0.8
51 G4P 0.490196 0.814815
52 DBG 0.487805 0.788235
53 CAG 0.487395 0.755556
54 0O2 0.485714 0.814815
55 G3D 0.485149 0.814815
56 2MD 0.474576 0.744444
57 I2C FE2 CMO CMO 0.463415 0.731183
58 FE9 0.463415 0.686869
59 MGD 0.46281 0.744444
60 BGO 0.461538 0.809524
61 MD1 0.459677 0.744444
62 TPG 0.452381 0.741935
63 GGM 0.45 0.790698
64 AKW 0.449153 0.761364
65 P1G 0.44898 0.780488
66 PGD 0.448 0.770115
67 P2G 0.443299 0.790123
68 SGP 0.443299 0.72093
69 G1R G1R 0.440945 0.809524
70 G4M 0.440298 0.816092
71 PCG 0.44 0.790123
72 C2E 0.44 0.780488
73 35G 0.44 0.790123
74 GH3 0.438095 0.804878
75 G C 0.438017 0.809524
76 PGD O 0.4375 0.712766
77 5GP 5GP 0.435644 0.768293
78 DG 0.43299 0.795181
79 DGP 0.43299 0.795181
80 DGI 0.421569 0.785714
81 HHJ 0.420168 0.911392
82 DGT 0.419048 0.785714
83 CF2 0.416667 0.865854
84 GPX 0.416667 0.780488
85 GPC 0.404762 0.772727
86 G7M 0.40404 0.829268
Similar Ligands (3D)
Ligand no: 1; Ligand: KB7; Similar ligands found: 21
No: Ligand Similarity coefficient
1 5AS 0.9302
2 AMP 0.9270
3 XMP 0.9249
4 IMU 0.9245
5 6CG 0.9194
6 ADP 0.9099
7 WSA 0.9032
8 A5A 0.9030
9 8GM 0.8975
10 8BR 0.8966
11 6OG 0.8953
12 IRP 0.8930
13 D5M 0.8899
14 8OG 0.8885
15 M7G 0.8844
16 DA 0.8826
17 SAM 0.8802
18 71V 0.8746
19 6MZ 0.8743
20 JLN 0.8707
21 9ZA 0.8545
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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