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Bromine in PDB 6sma: Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249

Enzymatic activity of Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249

All present enzymatic activity of Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249:
3.4.21.37;

Protein crystallography data

The structure of Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249, PDB code: 6sma 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) 62.83 / 2.59
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 116.669, 105.913, 79.474, 90.00, 121.07, 90.00
R / Rfree (%) 21.5 / 25.8

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249 (pdb code 6sma). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249, PDB code: 6sma:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 6sma

Go back to Bromine Binding Sites List in 6sma
Bromine binding site 1 out of 6 in the Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249


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 Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br307

b:57.2
occ:1.00
 H A:VAL154 2.7 50.7 1.0
H A:SER153 2.7 53.5 1.0
N A:SER153 3.4 44.6 1.0
HB A:VAL154 3.5 52.4 1.0
HA A:ALA152 3.5 54.0 1.0
N A:VAL154 3.5 42.2 1.0
HB2 A:SER153 3.5 53.6 1.0
HB1 A:ALA152 3.6 51.9 1.0
O A:HOH432 3.7 40.6 1.0
HE21 A:GLN156 3.8 50.1 1.0
HD11 A:LEU144 3.8 60.1 1.0
HG23 A:VAL154 4.0 54.0 1.0
HE22 A:GLN156 4.0 50.1 1.0
NE2 A:GLN156 4.0 42.0 1.0
HD21 A:LEU144 4.1 58.4 1.0
CA A:ALA152 4.1 45.0 1.0
O A:VAL154 4.2 39.0 1.0
CB A:VAL154 4.2 43.6 1.0
CA A:SER153 4.2 43.2 1.0
C A:ALA152 4.2 43.7 1.0
CB A:ALA152 4.3 43.2 1.0
CB A:SER153 4.3 44.6 1.0
CA A:VAL154 4.3 40.4 1.0
HH21 A:ARG21 4.3 65.1 1.0
C A:SER153 4.3 41.1 1.0
CG2 A:VAL154 4.6 45.0 1.0
HB2 A:ALA152 4.6 51.9 1.0
CD1 A:LEU144 4.7 50.0 1.0
C A:VAL154 4.7 38.8 1.0
NH2 A:ARG21 4.8 54.2 1.0
CD A:GLN156 4.9 41.4 1.0
HD13 A:LEU144 4.9 60.1 1.0
OG A:SER153 4.9 46.9 1.0
HH22 A:ARG21 4.9 65.1 1.0
HG21 A:VAL154 4.9 54.0 1.0
HG2 A:GLN156 5.0 47.2 1.0
CD2 A:LEU144 5.0 48.6 1.0

Bromine binding site 2 out of 6 in 6sma

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Bromine binding site 2 out of 6 in the Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br308

b:78.1
occ:1.00
 HH11 A:ARG20 2.5 49.3 1.0
HG2 A:ARG20 2.7 49.7 1.0
O A:HOH426 2.8 40.8 1.0
HB3 A:ARG20 3.1 49.8 1.0
NH1 A:ARG20 3.2 41.0 1.0
HA2 A:GLY19 3.3 49.8 1.0
HD3 A:ARG20 3.4 51.3 1.0
HH12 A:ARG20 3.5 49.3 1.0
CG A:ARG20 3.5 41.4 1.0
HH22 A:ARG187 3.5 52.1 1.0
CB A:ARG20 3.7 41.4 1.0
C A:GLY19 3.8 43.2 1.0
N A:ARG20 3.9 40.2 1.0
CD A:ARG20 3.9 42.7 1.0
HD12 A:LEU158 3.9 52.8 1.0
H A:ARG20 4.0 48.3 1.0
NH2 A:ARG187 4.0 43.4 1.0
CA A:GLY19 4.0 41.5 1.0
HH21 A:ARG187 4.0 52.1 1.0
O A:GLY19 4.2 46.8 1.0
HA A:LEU158 4.2 49.0 1.0
O A:GLY18 4.2 41.0 1.0
HG3 A:ARG20 4.3 49.7 1.0
CZ A:ARG20 4.3 40.8 1.0
CA A:ARG20 4.4 40.3 1.0
H A:ASN159 4.4 48.2 1.0
HB2 A:ARG20 4.5 49.8 1.0
NE A:ARG20 4.5 42.2 1.0
HA3 A:GLY19 4.6 49.8 1.0
HD13 A:LEU158 4.6 52.8 1.0
O A:GLU157 4.7 41.3 1.0
HD2 A:ARG20 4.7 51.3 1.0
CD1 A:LEU158 4.7 44.0 1.0
HA A:ARG20 4.8 48.4 1.0

Bromine binding site 3 out of 6 in 6sma

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Bromine binding site 3 out of 6 in the Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br306

b:89.7
occ:1.00
 H B:VAL154 2.7 64.9 1.0
H B:SER153 3.1 64.7 1.0
HB B:VAL154 3.2 70.2 1.0
HE B:ARG21 3.4 72.5 1.0
HH21 B:ARG21 3.4 79.8 1.0
N B:VAL154 3.6 54.0 1.0
HD11 B:LEU144 3.6 61.3 1.0
HB2 B:SER153 3.7 67.6 1.0
N B:SER153 3.8 53.9 1.0
HA B:ALA152 3.8 67.7 1.0
HG23 B:VAL154 3.8 73.4 1.0
HE21 B:GLN156 3.9 59.8 1.0
CB B:VAL154 4.0 58.5 1.0
HB1 B:ALA152 4.1 67.2 1.0
HE22 B:GLN156 4.1 59.8 1.0
NE2 B:GLN156 4.2 49.8 1.0
NH2 B:ARG21 4.2 66.4 1.0
NE B:ARG21 4.2 60.4 1.0
HD21 B:LEU144 4.2 58.3 1.0
CA B:VAL154 4.3 54.5 1.0
O B:VAL154 4.3 52.9 1.0
CG2 B:VAL154 4.4 61.1 1.0
CA B:SER153 4.5 54.1 1.0
CB B:SER153 4.5 56.3 1.0
CD1 B:LEU144 4.5 51.0 1.0
CA B:ALA152 4.5 56.4 1.0
HD13 B:LEU144 4.5 61.3 1.0
C B:SER153 4.5 54.6 1.0
HG21 B:VAL154 4.6 73.4 1.0
C B:ALA152 4.6 52.1 1.0
CB B:ALA152 4.7 56.0 1.0
CZ B:ARG21 4.7 64.8 1.0
HG2 B:ARG21 4.7 65.5 1.0
C B:VAL154 4.8 53.0 1.0
HH22 B:ARG21 4.9 79.8 1.0
HG3 B:ARG21 4.9 65.5 1.0
HB2 B:ALA152 4.9 67.2 1.0

Bromine binding site 4 out of 6 in 6sma

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Bromine binding site 4 out of 6 in the Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br307

b:69.1
occ:1.00
 H C:SER153 2.3 52.9 1.0
H C:VAL154 2.8 47.4 1.0
HA C:ALA152 3.1 54.9 1.0
N C:SER153 3.1 44.0 1.0
O C:HOH448 3.2 39.1 1.0
HB2 C:SER153 3.3 53.2 1.0
HD11 C:LEU144 3.3 47.0 1.0
HH21 C:ARG21 3.4 58.3 1.0
N C:VAL154 3.6 39.5 1.0
HB C:VAL154 3.8 47.0 1.0
HE C:ARG21 3.8 54.2 1.0
CA C:ALA152 3.9 45.7 1.0
HE21 C:GLN156 4.0 41.9 1.0
CA C:SER153 4.0 43.1 1.0
C C:ALA152 4.0 44.0 1.0
CB C:SER153 4.0 44.3 1.0
HE22 C:GLN156 4.0 41.9 1.0
NE2 C:GLN156 4.2 34.9 1.0
NH2 C:ARG21 4.2 48.5 1.0
HB1 C:ALA152 4.2 52.6 1.0
O C:ILE151 4.2 49.9 1.0
CD1 C:LEU144 4.2 39.1 1.0
HG23 C:VAL154 4.3 48.8 1.0
C C:SER153 4.3 39.3 1.0
O C:VAL154 4.4 34.2 1.0
HD13 C:LEU144 4.5 47.0 1.0
NE C:ARG21 4.5 45.1 1.0
HD21 C:LEU144 4.5 47.0 1.0
CB C:VAL154 4.5 39.1 1.0
OG C:SER153 4.5 45.4 1.0
CA C:VAL154 4.5 38.9 1.0
CB C:ALA152 4.6 43.8 1.0
HD12 C:LEU144 4.6 47.0 1.0
HH22 C:ARG21 4.7 58.3 1.0
CZ C:ARG21 4.8 47.8 1.0
HB3 C:SER153 4.8 53.2 1.0
HG2 C:ARG21 4.8 45.0 1.0
HG C:SER153 4.8 54.6 1.0
HA C:SER153 4.9 51.8 1.0
CG2 C:VAL154 4.9 40.6 1.0
HB2 C:ALA152 4.9 52.6 1.0
C C:VAL154 5.0 36.4 1.0
N C:ALA152 5.0 47.7 1.0

Bromine binding site 5 out of 6 in 6sma

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Bromine binding site 5 out of 6 in the Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br308

b:72.9
occ:1.00
 HE2 C:HIS71 2.6 49.9 1.0
O C:HOH438 3.3 35.8 1.0
NE2 C:HIS71 3.4 41.6 1.0
HG3 C:PRO24 3.5 49.2 1.0
HG21 C:VAL154 3.6 48.8 1.0
HG11 C:VAL154 3.6 44.6 1.0
HD2 C:HIS71 3.6 49.0 1.0
HH11 C:ARG21 3.9 59.9 1.0
CD2 C:HIS71 3.9 40.8 1.0
HG22 C:VAL154 4.0 48.8 1.0
CG2 C:VAL154 4.2 40.6 1.0
HH12 C:ARG21 4.3 59.9 1.0
NH1 C:ARG21 4.3 49.9 1.0
CG C:PRO24 4.4 41.2 1.0
CG1 C:VAL154 4.5 37.1 1.0
HD3 C:PRO24 4.5 48.8 1.0
HD3 C:ARG21 4.5 51.2 1.0
CE1 C:HIS71 4.6 39.7 1.0
HG2 C:PRO24 4.6 49.2 1.0
HG13 C:VAL154 4.6 44.6 1.0
HE1 C:HIS71 4.9 47.7 1.0
HD22 C:ASN72 4.9 61.3 1.0
CD C:PRO24 5.0 40.9 1.0
HG23 C:VAL154 5.0 48.8 1.0

Bromine binding site 6 out of 6 in 6sma

Go back to Bromine Binding Sites List in 6sma
Bromine binding site 6 out of 6 in the Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Human Neutrophil Elastase (Hne) in Complex with the 3-Oxo-Beta-Sultam Inhibitor LMC249 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br309

b:0.9
occ:1.00
 BR1 C:LKK309 0.0 0.9 1.0
C4 C:LKK309 2.0 0.1 1.0
C3 C:LKK309 2.9 0.1 1.0
C5 C:LKK309 2.9 0.7 1.0
H3 C:LKK309 3.0 0.5 1.0
H1 C:LKK309 3.0 0.1 1.0
C2 C:LKK309 4.2 0.1 1.0
C6 C:LKK309 4.3 0.6 1.0
C1 C:LKK309 4.8 0.8 1.0
H7 C:LKK309 5.0 0.0 1.0
H2 C:LKK309 5.0 0.4 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: Thu Jul 11 02:38:34 2024

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