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PDB code 2EWN

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
BirA Bifunctional Protein

  (321/321 = 100%)
(Escherichia coli)
BDBM50039492
PNG
(CHEMBL1231498)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
PDB
Article
PubMed
87n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli recombinant BPL using 3H-biotin as substrate after 10 mins by liquid scintillation counting analysis


ACS Med Chem Lett 6: 216-20 (2015)


Article DOI: 10.1021/ml500475n
BindingDB Entry DOI: 10.7270/Q2VT1TTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BirA Bifunctional Protein

  (321/321 = 100%)
(Escherichia coli)
BDBM50039492
PNG
(CHEMBL1231498)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
PDB
Article
PubMed
n/an/an/a 1.5n/an/an/an/an/a



University of Nebraska-Lincoln

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli biotin protein ligase


Bioorg Med Chem Lett 24: 5568-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.010
BindingDB Entry DOI: 10.7270/Q2W097KM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Identical Ligands in BindingDB

Found 5 hits Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BirA Bifunctional Protein  (321/321 = 100%)

(Escherichia coli)
BDBM19477
JPEG
(btnOH-AMP | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-49.4-7.94-41.48.837.520



University of Maryland





Biochemistry 44: 3112-21 (2005)

BirA Bifunctional Protein  (321/321 = 100%)

(Escherichia coli)
BDBM19477
JPEG
(btnOH-AMP | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-49.3-8.77-41.48.857.520



University of Maryland College Park





J Mol Biol 373: 96-111 (2007)

BirA Bifunctional Protein Mutant (V219A)  (320/321 > 99%)

(Escherichia coli)
BDBM19477
JPEG
(btnOH-AMP | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-46.09.62-55.68.247.520



University of Maryland College Park





J Mol Biol 373: 96-111 (2007)

BirA Bifunctional Protein Mutant (V214A)  (320/321 > 99%)

(Escherichia coli)
BDBM19477
JPEG
(btnOH-AMP | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-45.69.18-54.88.167.520



University of Maryland College Park





J Mol Biol 373: 96-111 (2007)

BirA Bifunctional Protein Mutant (W223A)  (320/321 > 99%)

(Escherichia coli)
BDBM19477
JPEG
(btnOH-AMP | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-41.8-8.56-33.47.417.520



University of Maryland College Park





J Mol Biol 373: 96-111 (2007)


Similar Ligands in BindingDB*

Found 5 hits Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BirA Bifunctional Protein  (321/321 = 100%)

(Escherichia coli)
BDBM19477
JPEG
(btnOH-AMP | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-49.4-7.94-41.48.837.520



University of Maryland





Biochemistry 44: 3112-21 (2005)

BirA Bifunctional Protein  (321/321 = 100%)

(Escherichia coli)
BDBM19477
JPEG
(btnOH-AMP | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-49.3-8.77-41.48.857.520



University of Maryland College Park





J Mol Biol 373: 96-111 (2007)

BirA Bifunctional Protein Mutant (V219A)  (320/321 > 99%)

(Escherichia coli)
BDBM19477
JPEG
(btnOH-AMP | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-46.09.62-55.68.247.520



University of Maryland College Park





J Mol Biol 373: 96-111 (2007)

BirA Bifunctional Protein Mutant (V214A)  (320/321 > 99%)

(Escherichia coli)
BDBM19477
JPEG
(btnOH-AMP | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-45.69.18-54.88.167.520



University of Maryland College Park





J Mol Biol 373: 96-111 (2007)

BirA Bifunctional Protein Mutant (W223A)  (320/321 > 99%)

(Escherichia coli)
BDBM19477
JPEG
(btnOH-AMP | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-41.8-8.56-33.47.417.520



University of Maryland College Park





J Mol Biol 373: 96-111 (2007)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output