Receptor
PDB id Resolution Class Description Source Keywords
3B1R 2 Å EC: 2.7.1.143 STRUCTURE OF BURKHOLDERIA THAILANDENSIS NUCLEOSIDE KINASE (B COMPLEX WITH AMP-MG-AMP BURKHOLDERIA THAILANDENSIS ROSSMANN FOLD KINASE ATP BINDING MG BINDING NUCLEOSIDE BTRANSFERASE
Ref.: STRUCTURES OF BURKHOLDERIA THAILANDENSIS NUCLEOSIDE IMPLICATIONS FOR THE CATALYTIC MECHANISM AND NUCLEO SELECTIVITY ACTA CRYSTALLOGR.,SECT.D V. 67 945 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMP A:501;
A:502;
B:501;
B:502;
C:501;
C:502;
D:501;
D:502;
E:501;
E:502;
F:502;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc(...
AMP MG F:501;
Valid;
none;
submit data
n/a n/a
MG A:503;
B:503;
C:503;
D:313;
D:503;
E:503;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B1Q 1.7 Å EC: 2.7.1.143 STRUCTURE OF BURKHOLDERIA THAILANDENSIS NUCLEOSIDE KINASE (B COMPLEX WITH INOSINE BURKHOLDERIA THAILANDENSIS ROSSMANN FOLD KINASE ATP BINDING MG BINDING NUCLEOSIDE BTRANSFERASE
Ref.: STRUCTURES OF BURKHOLDERIA THAILANDENSIS NUCLEOSIDE IMPLICATIONS FOR THE CATALYTIC MECHANISM AND NUCLEO SELECTIVITY ACTA CRYSTALLOGR.,SECT.D V. 67 945 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B1P - NOS C10 H12 N4 O5 c1nc2c(n1[....
2 3B1Q - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 3B1R - AMP MG n/a n/a
4 3B1N - MZR C9 H13 N3 O6 c1nc(c(n1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B1P - NOS C10 H12 N4 O5 c1nc2c(n1[....
2 3B1Q - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 3B1R - AMP MG n/a n/a
4 3B1N - MZR C9 H13 N3 O6 c1nc(c(n1[....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PVV ic50 = 0.33 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
2 6C9V Ki = 120.2 nM ERS C20 H24 N6 O4 c1ccc(cc1)....
3 4O1G - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
4 2PKK - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
5 6C9S - ERP C24 H20 N4 O4 c1ccc(cc1)....
6 2PKM - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 6C9Q - 5N5 C10 H14 N6 O3 c1nc(c2c(n....
8 6C67 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
9 6C9N - SGV C12 H15 N5 O5 c1c(c2c(nc....
10 6C9R - ERJ C14 H14 N4 O4 S c1cscc1c2c....
11 6C9P - MTP C11 H14 N4 O4 S CSc1c2c(nc....
12 2PKN - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
13 3B1P - NOS C10 H12 N4 O5 c1nc2c(n1[....
14 3B1Q - NOS C10 H12 N4 O5 c1nc2c(n1[....
15 3B1R - AMP MG n/a n/a
16 3B1N - MZR C9 H13 N3 O6 c1nc(c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AMP MG; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3b1q.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 2C49 ADN 46.6887
Pocket No.: 2; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3b1q.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2C49 ADN 46.6887
Pocket No.: 3; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 3b1q.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 2C49 ADN 46.6887
Pocket No.: 4; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 3b1q.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 2HW1 FRU 6.37584
Pocket No.: 5; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 3b1q.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2C49 ADN 46.6887
Pocket No.: 6; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 3b1q.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2C49 ADN 46.6887
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