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Chlorine in PDB 3ii4: Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor

Enzymatic activity of Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor

All present enzymatic activity of Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor:
1.8.1.4;

Protein crystallography data

The structure of Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor, PDB code: 3ii4 was solved by C.D.Lima, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.66 / 2.42
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.900, 98.400, 123.800, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 24.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor (pdb code 3ii4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor, PDB code: 3ii4:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3ii4

Go back to Chlorine Binding Sites List in 3ii4
Chlorine binding site 1 out of 4 in the Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl465

b:47.4
occ:1.00
 CL40 A:3II465 0.0 47.4 1.0
C39 A:3II465 1.7 48.9 1.0
C38 A:3II465 2.7 48.3 1.0
C41 A:3II465 2.8 48.3 1.0
O A:HOH744 3.3 31.1 1.0
NE A:ARG147 3.5 49.5 1.0
CD A:ARG147 3.8 44.2 1.0
CB A:ALA270 3.9 24.0 1.0
O A:ARG288 4.0 41.4 1.0
C37 A:3II465 4.1 48.8 1.0
C42 A:3II465 4.1 47.0 1.0
CA A:ALA270 4.3 24.2 1.0
CZ A:ARG147 4.5 51.4 1.0
C36 A:3II465 4.7 48.5 1.0
O A:HOH761 4.8 25.2 1.0
NH2 A:ARG147 4.8 52.0 1.0
CD A:PRO271 4.9 21.5 1.0

Chlorine binding site 2 out of 4 in 3ii4

Go back to Chlorine Binding Sites List in 3ii4
Chlorine binding site 2 out of 4 in the Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl465

b:45.0
occ:1.00
 CL43 A:3II465 0.0 45.0 1.0
C42 A:3II465 1.7 47.0 1.0
C41 A:3II465 2.7 48.3 1.0
C36 A:3II465 2.8 48.5 1.0
C35 A:3II465 3.3 48.4 1.0
CB A:ALA290 3.5 29.7 1.0
CB A:ARG288 3.8 44.3 1.0
O A:HOH495 3.8 38.4 1.0
C39 A:3II465 4.1 48.9 1.0
C37 A:3II465 4.1 48.8 1.0
NE A:ARG288 4.2 55.9 1.0
CA A:GLY312 4.2 22.2 1.0
O A:ARG288 4.2 41.4 1.0
CG A:PRO271 4.3 21.8 1.0
CD A:ARG288 4.4 50.6 1.0
O A:GLY312 4.4 22.2 1.0
CD A:PRO271 4.4 21.5 1.0
C34 A:3II465 4.4 47.5 1.0
C38 A:3II465 4.6 48.3 1.0
C A:GLY312 4.7 22.7 1.0
CG A:ARG288 4.7 48.0 1.0
C A:ARG288 4.7 40.9 1.0
CZ A:ARG288 4.7 57.4 1.0
CA A:ALA290 4.8 31.2 1.0
O A:ASN311 4.8 20.9 1.0
N33 A:3II465 4.9 46.5 1.0
CA A:ARG288 4.9 42.3 1.0
N A:GLY312 4.9 21.2 1.0
N A:ALA290 4.9 33.6 1.0

Chlorine binding site 3 out of 4 in 3ii4

Go back to Chlorine Binding Sites List in 3ii4
Chlorine binding site 3 out of 4 in the Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl465

b:43.6
occ:1.00
 CL40 B:3II465 0.0 43.6 1.0
C39 B:3II465 1.7 46.2 1.0
C38 B:3II465 2.8 47.6 1.0
C41 B:3II465 2.8 45.9 1.0
O B:HOH716 3.2 40.0 1.0
O B:HOH495 3.3 27.0 1.0
O B:ARG288 3.8 31.2 1.0
CB B:ARG288 3.9 34.2 1.0
O B:HOH467 4.0 26.5 1.0
C37 B:3II465 4.1 48.2 1.0
CA B:ARG288 4.1 32.7 1.0
C42 B:3II465 4.1 45.8 1.0
C B:ARG288 4.3 32.4 1.0
CG B:ARG288 4.4 39.5 1.0
O B:HOH490 4.5 33.0 1.0
CD B:ARG288 4.6 44.7 1.0
C36 B:3II465 4.7 48.1 1.0
CZ B:ARG147 4.8 51.2 1.0
NH1 B:ARG147 4.9 50.5 1.0

Chlorine binding site 4 out of 4 in 3ii4

Go back to Chlorine Binding Sites List in 3ii4
Chlorine binding site 4 out of 4 in the Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Mycobacterial Lipoamide Dehydrogenase Bound to A Triazaspirodimethoxybenzoyl Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl465

b:41.3
occ:1.00
 CL43 B:3II465 0.0 41.3 1.0
C42 B:3II465 1.7 45.8 1.0
C41 B:3II465 2.7 45.9 1.0
C36 B:3II465 2.8 48.1 1.0
C35 B:3II465 3.2 49.9 1.0
CD B:PRO271 3.6 22.9 1.0
CG B:PRO271 3.6 24.1 1.0
CA B:GLY312 3.8 19.3 1.0
CB B:ALA290 3.9 25.1 1.0
C39 B:3II465 4.1 46.2 1.0
C37 B:3II465 4.1 48.2 1.0
O B:GLY312 4.3 19.2 1.0
O B:ARG288 4.5 31.2 1.0
C34 B:3II465 4.5 52.0 1.0
C B:GLY312 4.5 19.4 1.0
N B:GLY312 4.6 18.4 1.0
C38 B:3II465 4.6 47.6 1.0
O B:PHE269 4.8 23.8 1.0
CB B:ARG288 4.8 34.2 1.0
O B:HOH796 4.9 44.7 1.0
NE B:ARG288 4.9 50.9 1.0
N B:PRO271 5.0 23.2 1.0
NE2 B:GLN315 5.0 25.9 1.0
CA B:ALA290 5.0 26.7 1.0

Reference:

R.Bryk, N.Arango, A.Venugopal, J.D.Warren, Y.H.Park, M.S.Patel, C.D.Lima, C.Nathan. Triazaspirodimethoxybenzoyls As Selective Inhibitors of Mycobacterial Lipoamide Dehydrogenase . Biochemistry V. 49 1616 2010.
ISSN: ISSN 0006-2960
PubMed: 20078138
DOI: 10.1021/BI9016186
Page generated: Sat Dec 12 09:47:59 2020

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