Receptor
PDB id Resolution Class Description Source Keywords
5RHN 2.31 Å EC: 3.-.-.- HISTIDINE TRIAD NUCLEOTIDE-BINDING PROTEIN (HINT) FROM RABBI COMPLEXED WITH 8-BR-AMP ORYCTOLAGUS CUNICULUS NUCLEOTIDE-BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF HINT DEMONSTRATE THAT HISTIDI PROTEINS ARE GALT-RELATED NUCLEOTIDE-BINDING PROTEI NAT.STRUCT.BIOL. V. 4 231 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8BR A:201;
Valid;
none;
submit data
426.117 C10 H13 Br N5 O7 P c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5RHN 2.31 Å EC: 3.-.-.- HISTIDINE TRIAD NUCLEOTIDE-BINDING PROTEIN (HINT) FROM RABBI COMPLEXED WITH 8-BR-AMP ORYCTOLAGUS CUNICULUS NUCLEOTIDE-BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF HINT DEMONSTRATE THAT HISTIDI PROTEINS ARE GALT-RELATED NUCLEOTIDE-BINDING PROTEI NAT.STRUCT.BIOL. V. 4 231 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
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: 8BR; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 8BR 1 1
2 5NB 0.676471 0.842105
3 Z8B 0.582278 0.8125
4 5CI 0.54023 0.792683
5 A 0.525 0.931507
6 AMP 0.525 0.931507
7 3BH 0.466667 0.802632
8 C2R 0.451219 0.844156
9 7D5 0.451219 0.844156
10 3F5 0.444444 0.775
11 A12 0.443182 0.871795
12 AP2 0.443182 0.871795
13 ATP 0.43956 0.906667
14 HEJ 0.43956 0.906667
15 ADP 0.438202 0.906667
16 A2D 0.436782 0.881579
17 AAM 0.436782 0.931507
18 ABM 0.436782 0.881579
19 5FA 0.434783 0.906667
20 APC 0.434783 0.871795
21 AQP 0.434783 0.906667
22 NBP 0.434426 0.948052
23 AMZ 0.433735 0.855263
24 ZNB 0.431193 0.714286
25 CA0 0.428571 0.858974
26 ADX 0.428571 0.797619
27 BA3 0.426966 0.881579
28 A2P 0.426966 0.891892
29 71V 0.426966 0.85
30 RVP 0.426829 0.792208
31 AIR 0.425 0.890411
32 25A 0.424242 0.906667
33 NIA 0.423529 0.792683
34 B4P 0.422222 0.881579
35 AP5 0.422222 0.881579
36 TAT 0.421053 0.871795
37 T99 0.421053 0.871795
38 AN2 0.417582 0.894737
39 AT4 0.417582 0.871795
40 N8M 0.416667 0.7375
41 RBY 0.414894 0.848101
42 ADV 0.414894 0.848101
43 SRA 0.413793 0.883117
44 M33 0.413043 0.87013
45 AU1 0.413043 0.883117
46 A3P 0.411111 0.905405
47 ACP 0.408602 0.883117
48 50T 0.408602 0.894737
49 8ID 0.40708 0.898734
50 V3L 0.40625 0.906667
51 GAP 0.40625 0.835443
52 ACQ 0.40625 0.883117
53 7RA 0.404494 0.918919
54 IMO 0.404494 0.866667
55 AR6 0.404255 0.881579
56 PRX 0.404255 0.858974
57 APR 0.404255 0.881579
58 AD9 0.4 0.883117
59 SAP 0.4 0.860759
60 AGS 0.4 0.860759
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5RHN; Ligand: 8BR; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5rhn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5FIT AP2 29.5652
Pocket No.: 2; Query (leader) PDB : 5RHN; Ligand: 8BR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5rhn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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