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Chlorine in PDB 4bnx: Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 6-(4-(2-Chloroanilino)-1H-Quinazolin-2-Ylidene) Cyclohexa-2, 4-Dien-1-One at 2.3A Resolution

Enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 6-(4-(2-Chloroanilino)-1H-Quinazolin-2-Ylidene) Cyclohexa-2, 4-Dien-1-One at 2.3A Resolution

All present enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 6-(4-(2-Chloroanilino)-1H-Quinazolin-2-Ylidene) Cyclohexa-2, 4-Dien-1-One at 2.3A Resolution:
1.1.1.100;

Protein crystallography data

The structure of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 6-(4-(2-Chloroanilino)-1H-Quinazolin-2-Ylidene) Cyclohexa-2, 4-Dien-1-One at 2.3A Resolution, PDB code: 4bnx was solved by C.D.Cukier, R.Schnell, Y.Lindqvist, G.Schneider, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.27 / 2.30
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 109.430, 140.920, 143.210, 90.00, 90.00, 90.00
R / Rfree (%) 21.278 / 25.452

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 6-(4-(2-Chloroanilino)-1H-Quinazolin-2-Ylidene) Cyclohexa-2, 4-Dien-1-One at 2.3A Resolution (pdb code 4bnx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 6-(4-(2-Chloroanilino)-1H-Quinazolin-2-Ylidene) Cyclohexa-2, 4-Dien-1-One at 2.3A Resolution, PDB code: 4bnx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4bnx

Go back to Chlorine Binding Sites List in 4bnx
Chlorine binding site 1 out of 2 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 6-(4-(2-Chloroanilino)-1H-Quinazolin-2-Ylidene) Cyclohexa-2, 4-Dien-1-One at 2.3A Resolution


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 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 6-(4-(2-Chloroanilino)-1H-Quinazolin-2-Ylidene) Cyclohexa-2, 4-Dien-1-One at 2.3A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1247

b:76.8
occ:1.00
 CL A:O741247 0.0 76.8 1.0
CAB A:O741247 1.7 46.2 1.0
NAJ A:O741247 2.4 45.9 1.0
CAE A:O741247 2.5 47.0 1.0
CAC A:O741247 2.7 43.4 1.0
CZ3 A:TRP106 3.5 40.3 1.0
C6 A:O741247 3.6 52.1 1.0
CAF A:O741247 3.8 45.6 1.0
CAI A:O741247 3.9 80.4 1.0
CD1 A:PHE107 3.9 47.6 1.0
CAD A:O741247 3.9 45.1 1.0
CE3 A:TRP106 4.0 37.3 1.0
CG1 A:VAL110 4.0 47.4 1.0
CB A:VAL110 4.2 47.8 1.0
C5 A:O741247 4.2 68.3 1.0
CE1 A:PHE107 4.3 46.5 1.0
CAG A:O741247 4.4 49.0 1.0
CD2 B:PHE164 4.4 42.0 1.0
N1 A:O741247 4.6 50.5 1.0
CG2 A:VAL110 4.6 48.2 1.0
CH2 A:TRP106 4.7 42.0 1.0
CA B:PHE164 4.7 36.0 1.0
CD1 B:LEU114 4.7 43.3 1.0
CB B:PHE164 4.7 37.3 1.0
CA A:PHE107 4.8 46.9 1.0
CG A:PHE107 4.9 45.7 1.0

Chlorine binding site 2 out of 2 in 4bnx

Go back to Chlorine Binding Sites List in 4bnx
Chlorine binding site 2 out of 2 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 6-(4-(2-Chloroanilino)-1H-Quinazolin-2-Ylidene) Cyclohexa-2, 4-Dien-1-One at 2.3A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 6-(4-(2-Chloroanilino)-1H-Quinazolin-2-Ylidene) Cyclohexa-2, 4-Dien-1-One at 2.3A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1247

b:72.9
occ:1.00
 CL C:O741247 0.0 72.9 1.0
CAB C:O741247 1.7 54.2 1.0
NAJ C:O741247 2.5 48.4 1.0
CAE C:O741247 2.6 50.9 1.0
CAC C:O741247 2.7 50.4 1.0
CD1 C:PHE107 3.7 39.5 1.0
CZ3 C:TRP106 3.7 34.9 1.0
CAI C:O741247 3.7 47.5 1.0
C6 C:O741247 3.8 45.1 1.0
CG1 C:VAL110 3.8 49.6 1.0
CAF C:O741247 3.9 48.4 1.0
CAD C:O741247 3.9 48.4 1.0
CE1 C:PHE107 3.9 39.9 1.0
CB C:VAL110 3.9 46.3 1.0
CE3 C:TRP106 4.1 30.3 1.0
C5 C:O741247 4.2 47.9 1.0
CD2 D:PHE164 4.2 29.7 1.0
CAG C:O741247 4.4 47.2 1.0
CG2 C:VAL110 4.5 49.7 1.0
CA C:PHE107 4.7 38.8 1.0
CB D:PHE164 4.7 31.2 1.0
CD1 D:LEU114 4.7 35.9 1.0
CG C:PHE107 4.7 34.1 1.0
CA D:PHE164 4.7 29.6 1.0
O C:PHE107 4.8 45.1 1.0
N1 C:O741247 4.8 41.0 1.0
CH2 C:TRP106 4.9 36.8 1.0
CAH C:O741247 4.9 55.2 1.0
CG D:PHE164 4.9 31.9 1.0

Reference:

C.D.Cukier, A.Hope, A.Elamin, L.Moynie, R.Schnell, S.Schach, H.Kneuper, M.Singh, J.Naismith, Y.Lindqvist, D.Gray, G.Schneider. Discovery of An Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase From Pseudomonas Aeruginosa Acs Chem.Biol. V. 8 2518 2013.
ISSN: ISSN 1554-8929
PubMed: 24015914
DOI: 10.1021/CB4005063
Page generated: Sun Jul 21 10:21:21 2024

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