Chlorine in PDB 7yy9: Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 13

Enzymatic activity of Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 13

All present enzymatic activity of Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 13:
2.7.7.3;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 13, PDB code: 7yy9 was solved by S.E.Thomas, A.G.Coyne, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.36 / 1.49
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 76.053, 125.052, 119.088, 90, 90, 90
R / Rfree (%) 20.5 / 23

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 13 (pdb code 7yy9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 13, PDB code: 7yy9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7yy9

Go back to Chlorine Binding Sites List in 7yy9
Chlorine binding site 1 out of 3 in the Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 13


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 Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 13 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:53.4
occ:1.00
 CL1 A:I7Z201 0.0 53.4 1.0
C06 A:I7Z201 1.7 31.7 1.0
C05 A:I7Z201 2.6 31.9 1.0
C08 A:I7Z201 2.6 32.1 1.0
CA A:THR118 3.2 19.4 1.0
CB A:THR118 3.4 18.6 1.0
CA A:GLY88 3.4 15.1 1.0
O A:HOH337 3.5 25.1 1.0
N A:THR118 3.6 18.4 1.0
N A:LEU89 3.6 15.7 1.0
CG2 A:VAL20 3.7 18.7 1.0
C A:GLY88 3.7 14.9 1.0
OG1 A:THR118 3.8 22.5 1.0
C09 A:I7Z201 3.8 33.1 1.0
C04 A:I7Z201 3.9 29.4 1.0
O A:LEU89 4.0 19.2 1.0
O A:VAL116 4.2 18.0 1.0
C A:LEU89 4.3 18.6 1.0
C03 A:I7Z201 4.3 33.1 1.0
C A:ALA117 4.3 17.2 1.0
O A:GLY88 4.5 18.4 1.0
CA A:LEU89 4.5 16.5 1.0
C A:THR118 4.6 16.4 1.0
O A:GLY16 4.7 15.2 1.0
N A:GLY88 4.7 14.3 1.0
O A:ALA117 4.7 17.3 1.0
CG2 A:THR118 4.8 18.1 1.0
CG A:ARG90 4.8 23.6 1.0
N A:ALA119 4.9 15.6 1.0

Chlorine binding site 2 out of 3 in 7yy9

Go back to Chlorine Binding Sites List in 7yy9
Chlorine binding site 2 out of 3 in the Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 13


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 Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 13 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:54.0
occ:1.00
 CL1 B:I7Z201 0.0 54.0 1.0
C06 B:I7Z201 1.7 29.9 1.0
C05 B:I7Z201 2.6 30.6 1.0
C08 B:I7Z201 2.6 32.3 1.0
CA B:THR118 3.3 20.5 1.0
CA B:GLY88 3.4 14.5 1.0
CB B:THR118 3.5 23.0 1.0
N B:THR118 3.6 22.0 1.0
N B:LEU89 3.6 16.1 1.0
CG2 B:VAL20 3.7 20.6 1.0
C B:GLY88 3.7 16.6 1.0
O B:HOH352 3.7 22.9 1.0
OG1 B:THR118 3.8 23.4 1.0
C09 B:I7Z201 3.9 35.4 1.0
C04 B:I7Z201 3.9 32.1 1.0
O B:LEU89 4.0 21.3 1.0
O B:VAL116 4.2 22.4 1.0
C B:LEU89 4.3 22.9 1.0
C B:ALA117 4.4 19.2 1.0
C03 B:I7Z201 4.4 29.2 1.0
O B:GLY88 4.5 20.6 1.0
CA B:LEU89 4.5 19.3 1.0
O B:GLY16 4.6 15.0 1.0
CG B:ARG90 4.6 25.5 1.0
N B:GLY88 4.7 14.0 1.0
C B:THR118 4.7 18.7 1.0
O B:ALA117 4.7 18.1 1.0
CG2 B:THR118 4.9 20.5 1.0
N B:ALA119 5.0 18.4 1.0
N10 B:I7Z201 5.0 25.1 1.0

Chlorine binding site 3 out of 3 in 7yy9

Go back to Chlorine Binding Sites List in 7yy9
Chlorine binding site 3 out of 3 in the Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 13


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment 13 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:49.6
occ:1.00
 CL1 C:I7Z201 0.0 49.6 1.0
C06 C:I7Z201 1.7 32.6 1.0
C08 C:I7Z201 2.6 32.6 1.0
C05 C:I7Z201 2.6 32.0 1.0
CA C:THR118 3.3 17.4 1.0
CB C:THR118 3.4 17.6 1.0
CA C:GLY88 3.5 15.6 1.0
N C:LEU89 3.6 15.9 1.0
N C:THR118 3.6 19.1 1.0
O C:HOH331 3.7 22.9 1.0
C C:GLY88 3.7 15.6 1.0
CG2 C:VAL20 3.7 19.4 1.0
OG1 C:THR118 3.8 21.0 1.0
C09 C:I7Z201 3.9 32.3 1.0
C04 C:I7Z201 3.9 34.0 1.0
O C:LEU89 4.0 18.9 1.0
O C:VAL116 4.3 21.4 1.0
C C:LEU89 4.3 21.3 1.0
C C:ALA117 4.3 17.9 1.0
C03 C:I7Z201 4.4 30.0 1.0
O C:GLY88 4.4 19.5 1.0
CA C:LEU89 4.5 18.3 1.0
C C:THR118 4.6 17.5 1.0
O C:ALA117 4.7 17.3 1.0
O C:GLY16 4.7 15.8 1.0
CG C:ARG90 4.7 19.9 1.0
N C:GLY88 4.8 15.8 1.0
CG2 C:THR118 4.8 18.5 1.0
N C:ALA119 4.9 15.7 1.0

Reference:

S.E.Thomas, W.J.Mccarthy, J.El Bakali, K.P.Brown, S.Y.Kim, M.Blaszczyk, V.Mendes, C.Abell, R.A.Floto, A.G.Coyne, T.L.Blundell. Structural Characterization of Mycobacterium Abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications For Fragment-Based Drug Design. Front Mol Biosci V. 9 80432 2022.
ISSN: ESSN 2296-889X
PubMed: 35712348
DOI: 10.3389/FMOLB.2022.880432
Page generated: Tue Apr 4 22:20:20 2023

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