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Iodine in PDB 1bls: Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog

Enzymatic activity of Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog

All present enzymatic activity of Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog:
3.5.2.6;

Protein crystallography data

The structure of Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog, PDB code: 1bls was solved by J.R.Knox, P.C.Moews, E.Lobkovsky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.500, 83.470, 95.460, 90.00, 90.01, 90.00
R / Rfree (%) n/a / n/a

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog (pdb code 1bls). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog, PDB code: 1bls:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in 1bls

Go back to Iodine Binding Sites List in 1bls
Iodine binding site 1 out of 4 in the Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I362

b:54.5
occ:0.50
 I A:IPP362 0.0 54.5 0.5
C4' A:IPP362 2.1 53.2 0.5
C3' A:IPP362 3.0 53.0 0.5
C5' A:IPP362 3.1 53.0 0.5
CA A:GLY320 3.9 16.1 1.0
NH1 A:ARG204 4.0 35.7 1.0
O A:HOH600 4.2 36.9 1.0
N A:GLY320 4.2 16.1 1.0
O A:HOH459 4.2 35.9 1.0
O A:HOH703 4.3 50.1 1.0
C2' A:IPP362 4.3 52.4 0.5
C6' A:IPP362 4.4 52.4 0.5
C1' A:IPP362 4.9 51.9 0.5

Iodine binding site 2 out of 4 in 1bls

Go back to Iodine Binding Sites List in 1bls
Iodine binding site 2 out of 4 in the Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I362

b:56.1
occ:0.50
 I A:IPP362 0.0 56.1 0.5
C4' A:IPP362 2.1 54.1 0.5
O A:HOH563 2.9 33.5 1.0
C3' A:IPP362 3.0 53.9 0.5
C5' A:IPP362 3.1 53.9 0.5
OE1 A:GLN120 3.9 21.6 1.0
CD A:GLN120 4.2 21.1 1.0
O A:HOH759 4.3 33.9 1.0
C2' A:IPP362 4.3 53.1 0.5
C6' A:IPP362 4.4 53.1 0.5
O A:HOH444 4.5 27.7 1.0
CG A:GLN120 4.6 20.8 1.0
C4' A:IPP362 4.7 53.2 0.5
C3' A:IPP362 4.7 53.0 0.5
OD1 A:ASP123 4.8 35.8 1.0
NE2 A:GLN120 4.8 22.9 1.0
OD2 A:ASP123 4.8 36.1 1.0
C5' A:IPP362 4.9 53.0 0.5
C1' A:IPP362 4.9 52.6 0.5
C2' A:IPP362 4.9 52.4 0.5
O A:HOH717 5.0 47.2 1.0

Iodine binding site 3 out of 4 in 1bls

Go back to Iodine Binding Sites List in 1bls
Iodine binding site 3 out of 4 in the Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I362

b:44.7
occ:0.50
 I B:IPP362 0.0 44.7 0.5
C4' B:IPP362 2.1 42.7 0.5
C3' B:IPP362 3.0 42.4 0.5
C5' B:IPP362 3.1 42.3 0.5
C2' B:IPP362 4.3 41.7 0.5
CA B:GLY320 4.3 15.0 1.0
C6' B:IPP362 4.4 41.6 0.5
N B:GLY320 4.6 15.5 1.0
C1' B:IPP362 4.9 41.3 0.5

Iodine binding site 4 out of 4 in 1bls

Go back to Iodine Binding Sites List in 1bls
Iodine binding site 4 out of 4 in the Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition State Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I362

b:46.7
occ:0.50
 I B:IPP362 0.0 46.7 0.5
C4' B:IPP362 2.1 44.0 0.5
O B:HOH657 2.9 49.0 1.0
C3' B:IPP362 3.0 43.7 0.5
C5' B:IPP362 3.1 43.7 0.5
O B:HOH481 3.9 31.5 1.0
OE1 B:GLN120 3.9 25.7 1.0
O B:HOH416 4.0 27.1 1.0
OH B:TYR221 4.0 15.6 1.0
O B:HOH369 4.3 15.0 1.0
C2' B:IPP362 4.3 42.8 0.5
C6' B:IPP362 4.4 42.8 0.5
O B:HOH378 4.5 11.8 1.0
OD1 B:ASP123 4.6 34.0 1.0
O B:VAL121 4.6 25.3 1.0
CD B:GLN120 4.6 25.8 1.0
CZ B:TYR221 4.7 15.6 1.0
CB B:GLN120 4.8 23.3 1.0
CG B:GLN120 4.9 25.1 1.0
C1' B:IPP362 4.9 42.3 0.5
C3' B:IPP362 4.9 42.4 0.5
CE2 B:TYR221 5.0 16.1 1.0

Reference:

E.Lobkovsky, E.M.Billings, P.C.Moews, J.Rahil, R.F.Pratt, J.R.Knox. Crystallographic Structure of A Phosphonate Derivative of the Enterobacter Cloacae P99 Cephalosporinase: Mechanistic Interpretation of A Beta-Lactamase Transition-State Analog. Biochemistry V. 33 6762 1994.
ISSN: ISSN 0006-2960
PubMed: 8204611
DOI: 10.1021/BI00188A004
Page generated: Sun Aug 11 09:24:22 2024

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