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Bromine in PDB 3hp2: Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound

Enzymatic activity of Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound

All present enzymatic activity of Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound, PDB code: 3hp2 was solved by H.-S.Shieh, J.M.Williams, R.A.Stegeman, R.G.Kurumbail, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.38 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.246, 74.440, 77.238, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 25.2

Other elements in 3hp2:

The structure of Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound (pdb code 3hp2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound, PDB code: 3hp2:

Bromine binding site 1 out of 1 in 3hp2

Go back to Bromine Binding Sites List in 3hp2
Bromine binding site 1 out of 1 in the Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human P38ALPHA Complexed with A Pyridinone Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:39.7
occ:1.00
 BR23 A:P36401 0.0 39.7 1.0
C10 A:P36401 1.8 36.2 1.0
C9 A:P36401 2.8 35.5 1.0
O14 A:P36401 2.8 34.8 1.0
C11 A:P36401 2.9 36.3 1.0
O15 A:P36401 3.1 36.3 1.0
O A:HIS107 3.1 36.7 1.0
N A:MET109 3.6 36.7 1.0
CG2 A:THR106 3.6 37.2 1.0
CB A:ALA51 3.8 37.6 1.0
CA A:LEU108 3.8 36.4 1.0
CD1 A:ILE84 3.9 40.2 1.0
C A:HIS107 4.0 36.6 1.0
N8 A:P36401 4.1 35.9 1.0
C12 A:P36401 4.2 36.6 1.0
C A:LEU108 4.2 36.3 1.0
CG A:MET109 4.2 37.6 1.0
N A:LEU108 4.3 36.4 1.0
CB A:MET109 4.5 36.3 1.0
C16 A:P36401 4.5 35.1 1.0
O A:HOH511 4.5 34.6 1.0
CD1 A:LEU108 4.6 34.7 1.0
C13 A:P36401 4.6 37.2 1.0
CA A:MET109 4.6 36.7 1.0
CD2 A:LEU167 4.8 45.6 1.0
CB A:ALA157 4.9 37.7 1.0
C17 A:P36401 5.0 35.2 1.0
CB A:THR106 5.0 37.6 1.0
CB A:LEU108 5.0 36.1 1.0

Reference:

S.R.Selness, R.V.Devraj, J.B.Monahan, T.L.Boehm, J.K.Walker, B.Devadas, R.C.Durley, R.Kurumbail, H.Shieh, L.Xing, M.Hepperle, P.V.Rucker, K.D.Jerome, A.G.Benson, L.D.Marrufo, H.M.Madsen, J.Hitchcock, T.J.Owen, L.Christie, M.A.Promo, B.S.Hickory, E.Alvira, W.Naing, R.Blevis-Bal. Discovery of N-Substituted Pyridinones As Potent and Selective Inhibitors of P38 Kinase. Bioorg.Med.Chem.Lett. V. 19 5851 2009.
ISSN: ISSN 0960-894X
PubMed: 19751974
DOI: 10.1016/J.BMCL.2009.08.082
Page generated: Wed Jul 10 19:40:49 2024

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