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Chlorine in PDB 6qbu: Crystal Structure of Porcine Pancreatic Elastase (Ppe) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC188

Enzymatic activity of Crystal Structure of Porcine Pancreatic Elastase (Ppe) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC188

All present enzymatic activity of Crystal Structure of Porcine Pancreatic Elastase (Ppe) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC188:
3.4.21.36;

Protein crystallography data

The structure of Crystal Structure of Porcine Pancreatic Elastase (Ppe) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC188, PDB code: 6qbu was solved by J.A.Brito, V.T.Almeida, L.M.Carvalho, R.Moreira, M.Archer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.57 / 1.38
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.548, 57.551, 74.594, 90.00, 90.00, 90.00
R / Rfree (%) 13.3 / 16.3

Other elements in 6qbu:

The structure of Crystal Structure of Porcine Pancreatic Elastase (Ppe) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC188 also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Porcine Pancreatic Elastase (Ppe) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC188 (pdb code 6qbu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Porcine Pancreatic Elastase (Ppe) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC188, PDB code: 6qbu:

Chlorine binding site 1 out of 1 in 6qbu

Go back to Chlorine Binding Sites List in 6qbu
Chlorine binding site 1 out of 1 in the Crystal Structure of Porcine Pancreatic Elastase (Ppe) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC188


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Porcine Pancreatic Elastase (Ppe) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC188 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:31.5
occ:0.54
 CL7 A:HVZ1001 0.0 31.5 0.5
C4 A:HVZ1001 1.7 28.6 0.9
C3 A:HVZ1001 2.7 28.2 0.9
C5 A:HVZ1001 2.7 26.7 0.9
OH A:TYR35 3.7 26.7 1.0
CZ A:TYR35 3.8 23.9 1.0
C6 A:HVZ1001 3.9 25.5 0.9
C2 A:HVZ1001 4.0 26.7 0.9
CE2 A:TYR35 4.1 22.6 1.0
CE1 A:TYR35 4.4 21.8 1.0
C1 A:HVZ1001 4.5 25.0 0.9
CD1 A:LEU63 4.5 22.3 1.0
CD2 A:TYR35 4.8 20.9 1.0

Reference:

L.A.R.Carvalho, V.T.Almeida, J.A.Brito, K.M.Lum, T.F.Oliveira, R.C.Guedes, L.M.Goncalves, S.D.Lucas, B.F.Cravatt, M.Archer, R.Moreira. 3-Oxo-Beta-Sultam As A Sulfonylating Chemotype For Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol. 2020.
ISSN: ESSN 1554-8937
PubMed: 32176480
DOI: 10.1021/ACSCHEMBIO.0C00090
Page generated: Mon Jul 29 13:54:34 2024

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