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Chlorine in PDB 6l3x: Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo

Enzymatic activity of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo

All present enzymatic activity of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo:
3.4.21.92;

Protein crystallography data

The structure of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo, PDB code: 6l3x was solved by Y.F.Luo, R.Bao, Y.Ju, L.H.He, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.11 / 2.31
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 176.750, 176.750, 101.200, 90.00, 90.00, 120.00
R / Rfree (%) 19 / 21.7

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 28;

Binding sites:

The binding sites of Chlorine atom in the Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo (pdb code 6l3x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 28 binding sites of Chlorine where determined in the Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo, PDB code: 6l3x:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 28 in 6l3x

Go back to Chlorine Binding Sites List in 6l3x
Chlorine binding site 1 out of 28 in the Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:71.6
occ:1.00
CL2 A:E4U201 0.0 71.6 1.0
C27 A:E4U201 1.8 52.8 1.0
C15 A:E4U201 2.7 53.5 1.0
C28 A:E4U201 2.7 58.5 1.0
C14 A:E4U201 3.0 48.8 1.0
O16 A:E4U201 3.1 54.1 1.0
N A:SER70 3.5 29.1 1.0
CA A:SER70 3.7 28.0 1.0
C A:GLY69 3.8 31.9 1.0
N5 A:E4U201 4.0 48.9 1.0
CB A:SER70 4.0 24.9 1.0
C31 A:E4U201 4.0 57.7 1.0
C29 A:E4U201 4.0 56.2 1.0
CA A:GLY69 4.2 27.5 1.0
O A:GLY69 4.3 28.5 1.0
C30 A:E4U201 4.5 63.6 1.0
C17 A:E4U201 4.9 27.7 1.0
C1 A:E4U201 5.0 31.0 1.0

Chlorine binding site 2 out of 28 in 6l3x

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Chlorine binding site 2 out of 28 in the Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:85.8
occ:1.00
CL3 A:E4U201 0.0 85.8 1.0
C30 A:E4U201 1.8 63.6 1.0
C29 A:E4U201 2.7 56.2 1.0
C31 A:E4U201 2.8 57.7 1.0
C28 A:E4U201 4.0 58.5 1.0
C25 A:E4U201 4.1 48.1 1.0
C15 A:E4U201 4.1 53.5 1.0
N A:GLY128 4.4 31.5 1.0
C26 A:E4U201 4.5 38.5 1.0
C27 A:E4U201 4.5 52.8 1.0
C A:GLY127 4.6 31.3 1.0
CA A:GLY127 4.8 30.7 1.0
CA A:GLY128 4.9 31.8 1.0

Chlorine binding site 3 out of 28 in 6l3x

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Chlorine binding site 3 out of 28 in the Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:78.3
occ:1.00
CL2 B:E4U201 0.0 78.3 1.0
C27 B:E4U201 1.8 59.0 1.0
C15 B:E4U201 2.7 54.4 1.0
C28 B:E4U201 2.8 65.3 1.0
C14 B:E4U201 2.9 51.1 1.0
O16 B:E4U201 3.0 50.4 1.0
N B:SER70 3.6 33.0 1.0
CA B:SER70 3.7 30.3 1.0
C B:GLY69 3.8 33.4 1.0
N5 B:E4U201 3.9 54.3 1.0
C31 B:E4U201 4.0 55.6 1.0
C29 B:E4U201 4.0 67.5 1.0
CB B:SER70 4.1 27.1 1.0
O B:GLY69 4.2 31.2 1.0
CA B:GLY69 4.3 30.4 1.0
C30 B:E4U201 4.5 73.5 1.0
C17 B:E4U201 4.8 24.5 1.0
C1 B:E4U201 4.9 35.8 1.0

Chlorine binding site 4 out of 28 in 6l3x

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Chlorine binding site 4 out of 28 in the Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:0.3
occ:1.00
CL3 B:E4U201 0.0 0.3 1.0
C30 B:E4U201 1.8 73.5 1.0
C29 B:E4U201 2.8 67.5 1.0
C31 B:E4U201 2.8 55.6 1.0
C15 B:E4U201 4.0 54.4 1.0
C28 B:E4U201 4.1 65.3 1.0
C25 B:E4U201 4.2 53.6 1.0
N B:GLY128 4.4 31.5 1.0
C B:GLY127 4.4 31.7 1.0
C27 B:E4U201 4.5 59.0 1.0
CA B:GLY127 4.6 31.5 1.0
C26 B:E4U201 4.6 46.4 1.0
O B:GLY127 4.9 30.5 1.0
CA B:GLY128 4.9 36.3 1.0

Chlorine binding site 5 out of 28 in 6l3x

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Chlorine binding site 5 out of 28 in the Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:69.8
occ:1.00
CL2 C:E4U201 0.0 69.8 1.0
C27 C:E4U201 1.8 50.4 1.0
C15 C:E4U201 2.7 54.4 1.0
C28 C:E4U201 2.7 55.9 1.0
C14 C:E4U201 3.0 47.7 1.0
O16 C:E4U201 3.2 51.1 1.0
N C:SER70 3.4 26.6 1.0
CA C:SER70 3.5 24.5 1.0
C C:GLY69 3.7 27.4 1.0
N5 C:E4U201 3.8 47.0 1.0
CB C:SER70 3.9 21.4 1.0
C31 C:E4U201 4.0 58.0 1.0
C29 C:E4U201 4.0 59.2 1.0
O C:GLY69 4.2 29.0 1.0
CA C:GLY69 4.2 22.8 1.0
C30 C:E4U201 4.5 65.5 1.0
C17 C:E4U201 4.8 28.3 1.0
C1 C:E4U201 4.8 34.6 1.0
C C:SER70 4.9 22.5 1.0

Chlorine binding site 6 out of 28 in 6l3x

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Chlorine binding site 6 out of 28 in the Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:97.4
occ:1.00
CL3 C:E4U201 0.0 97.4 1.0
C30 C:E4U201 1.8 65.5 1.0
C29 C:E4U201 2.7 59.2 1.0
C31 C:E4U201 2.8 58.0 1.0
C25 C:E4U201 3.8 52.9 1.0
C28 C:E4U201 4.0 55.9 1.0
C15 C:E4U201 4.1 54.4 1.0
C26 C:E4U201 4.3 40.9 1.0
C27 C:E4U201 4.5 50.4 1.0
N C:GLY128 4.6 41.2 1.0
C C:GLY127 4.7 34.7 1.0
CA C:GLY127 4.7 28.8 1.0
C24 C:E4U201 4.9 49.2 1.0

Chlorine binding site 7 out of 28 in 6l3x

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Chlorine binding site 7 out of 28 in the Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl201

b:68.4
occ:1.00
CL2 D:E4U201 0.0 68.4 1.0
C27 D:E4U201 1.8 47.9 1.0
C15 D:E4U201 2.7 48.4 1.0
C28 D:E4U201 2.8 56.9 1.0
C14 D:E4U201 2.8 46.0 1.0
O16 D:E4U201 3.0 52.4 1.0
N D:SER70 3.5 23.8 1.0
CA D:SER70 3.7 24.9 1.0
N5 D:E4U201 3.7 46.2 1.0
C D:GLY69 3.8 24.4 1.0
C31 D:E4U201 4.0 50.3 1.0
C29 D:E4U201 4.1 56.9 1.0
CB D:SER70 4.1 20.5 1.0
O D:GLY69 4.2 24.3 1.0
CA D:GLY69 4.3 28.8 1.0
C30 D:E4U201 4.5 58.4 1.0
C17 D:E4U201 4.6 22.6 1.0
C1 D:E4U201 4.7 29.5 1.0

Chlorine binding site 8 out of 28 in 6l3x

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Chlorine binding site 8 out of 28 in the Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl201

b:84.8
occ:1.00
CL3 D:E4U201 0.0 84.8 1.0
C30 D:E4U201 1.8 58.4 1.0
C31 D:E4U201 2.7 50.3 1.0
C29 D:E4U201 2.8 56.9 1.0
C15 D:E4U201 4.0 48.4 1.0
C25 D:E4U201 4.1 44.4 1.0
C28 D:E4U201 4.1 56.9 1.0
C D:GLY127 4.2 27.7 1.0
N D:GLY128 4.3 28.8 1.0
CA D:GLY127 4.4 23.8 1.0
O D:GLY127 4.5 29.4 1.0
C26 D:E4U201 4.5 33.5 1.0
C27 D:E4U201 4.6 47.9 1.0
CA D:GLY128 4.8 31.4 1.0

Chlorine binding site 9 out of 28 in 6l3x

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Chlorine binding site 9 out of 28 in the Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl201

b:68.4
occ:1.00
CL2 E:E4U201 0.0 68.4 1.0
C27 E:E4U201 1.8 53.5 1.0
C15 E:E4U201 2.7 48.0 1.0
C28 E:E4U201 2.8 65.4 1.0
C14 E:E4U201 2.8 55.0 1.0
O16 E:E4U201 2.9 62.0 1.0
N E:SER70 3.4 26.6 1.0
CA E:SER70 3.6 27.8 1.0
C E:GLY69 3.6 29.1 1.0
N5 E:E4U201 3.8 53.4 1.0
C31 E:E4U201 4.0 55.6 1.0
CB E:SER70 4.0 21.7 1.0
O E:GLY69 4.1 28.0 1.0
CA E:GLY69 4.1 24.9 1.0
C29 E:E4U201 4.1 61.1 1.0
C30 E:E4U201 4.5 66.8 1.0
C17 E:E4U201 4.8 25.4 1.0
C1 E:E4U201 4.8 35.0 1.0
O E:HOH356 4.8 56.0 1.0

Chlorine binding site 10 out of 28 in 6l3x

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Chlorine binding site 10 out of 28 in the Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockers in Vitro and in Vivo within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl201

b:92.2
occ:1.00
CL3 E:E4U201 0.0 92.2 1.0
C30 E:E4U201 1.8 66.8 1.0
C31 E:E4U201 2.7 55.6 1.0
C29 E:E4U201 2.8 61.1 1.0
C25 E:E4U201 4.0 51.9 1.0
C15 E:E4U201 4.0 48.0 1.0
C28 E:E4U201 4.1 65.4 1.0
C26 E:E4U201 4.4 38.9 1.0
N E:GLY128 4.5 31.8 1.0
C27 E:E4U201 4.6 53.5 1.0
C E:GLY127 4.6 33.4 1.0
CA E:GLY127 4.6 30.4 1.0
NE2 I:GLN130 4.7 69.2 1.0

Reference:

Y.Ju, L.He, Y.Zhou, T.Yang, K.Sun, R.Song, Y.Yang, C.Li, Z.Sang, R.Bao, Y.Luo. Discovery of Novel Peptidomimetic Boronate Clpp Inhibitors with Noncanonical Enzyme Mechanism As Potent Virulence Blockersin Vitroandin Vivo. J.Med.Chem. V. 63 3104 2020.
ISSN: ISSN 0022-2623
PubMed: 32031798
DOI: 10.1021/ACS.JMEDCHEM.9B01746
Page generated: Sun Jul 28 02:42:21 2024

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