Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:327;
A:328;
A:329;
A:330;
B:327;
C:327;
C:328;
C:329;
D:327;
E:327;
E:328;
E:329;
E:330;
E:331;
F:327;
F:328;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NA A:332;
A:333;
A:334;
B:330;
B:331;
B:332;
C:332;
C:333;
D:328;
E:333;
E:334;
E:335;
E:336;
F:329;
F:330;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
NOS A:401;
B:401;
C:401;
D:401;
E:401;
F:401;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
268.226 C10 H12 N4 O5 c1nc2...
P33 A:331;
B:328;
B:329;
C:330;
C:331;
E:332;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
326.383 C14 H30 O8 C(COC...
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: NOS; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 NOS 1 1
2 IMP 0.724638 0.835616
3 IDP 0.675676 0.849315
4 SNI 0.646154 0.953846
5 R5I 0.620253 0.849315
6 R7I 0.620253 0.849315
7 SIB 0.604938 0.833333
8 GMP 0.549296 0.940298
9 6SW 0.518519 0.819444
10 7CI 0.473684 0.96875
11 DI 0.463415 0.766234
12 13A 0.453333 0.7625
13 CFE 0.447368 0.909091
14 XTS 0.445946 0.910448
15 5GP 0.406977 0.813333
16 G 0.406977 0.813333
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
APoc FAQ
Feedback