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Calcium in PDB 4bae: Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis

Enzymatic activity of Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis

All present enzymatic activity of Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis:
5.99.1.3;

Protein crystallography data

The structure of Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis, PDB code: 4bae was solved by J.A.Read, H.G.Gingell, P.Madhavapeddi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 59.19 / 2.35
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.191, 78.249, 89.750, 90.00, 90.01, 90.00
R / Rfree (%) 19.42 / 23.72

Other elements in 4bae:

The structure of Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis also contains other interesting chemical elements:

Bromine (Br) 4 atoms
Chlorine (Cl) 4 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis (pdb code 4bae). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis, PDB code: 4bae:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 4bae

Go back to Calcium Binding Sites List in 4bae
Calcium binding site 1 out of 4 in the Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1255

b:54.0
occ:1.00
 O A:HOH2036 2.7 41.6 1.0
O A:HOH2026 2.9 34.9 1.0
NH1 A:ARG172 3.5 57.0 1.0
NH2 A:ARG172 4.0 55.3 1.0
CZ A:ARG172 4.2 71.1 1.0
O A:HOH2012 4.4 55.5 1.0

Calcium binding site 2 out of 4 in 4bae

Go back to Calcium Binding Sites List in 4bae
Calcium binding site 2 out of 4 in the Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca1255

b:48.1
occ:1.00
 O C:HOH2047 2.7 21.1 1.0
O C:HOH2018 2.7 43.0 1.0
O C:HOH2015 3.5 63.3 1.0
NH1 C:ARG172 3.7 44.9 1.0
NH2 C:ARG172 3.8 56.5 1.0
O C:HOH2048 4.0 33.4 1.0
CZ C:ARG172 4.2 68.9 1.0
O C:HOH2028 4.4 46.8 1.0

Calcium binding site 3 out of 4 in 4bae

Go back to Calcium Binding Sites List in 4bae
Calcium binding site 3 out of 4 in the Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca1256

b:51.6
occ:1.00
 CA D:CA1259 2.8 56.3 1.0
O D:HOH2037 2.8 63.3 1.0
O D:HOH2036 3.1 37.5 1.0
NH2 D:ARG172 3.5 57.4 1.0
NH1 D:ARG172 3.5 41.6 1.0
CZ D:ARG172 3.9 64.7 1.0

Calcium binding site 4 out of 4 in 4bae

Go back to Calcium Binding Sites List in 4bae
Calcium binding site 4 out of 4 in the Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Optimisation of Pyrroleamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca1259

b:56.3
occ:1.00
 CA D:CA1256 2.8 51.6 1.0
O D:HOH2038 3.3 32.7 1.0
O D:HOH2037 3.6 63.3 1.0
NH1 D:ARG172 3.6 41.6 1.0
O D:HOH2010 4.1 27.9 1.0
O D:HOH2039 4.6 58.7 1.0
CZ D:ARG172 4.7 64.7 1.0

Reference:

S.P.Hameed, S.Solapure, K.Mukherjee, V.Nandi, D.Waterson, R.Shandil, M.Balganesh, V.K.Sambandamurthy, A.K.Raichurkar, A.Deshpande, A.Ghosh, D.Awasthy, G.Shanbhag, G.Sheikh, H.Mcmiken, J.Puttur, J.Reddy, J.Werngren, J.Read, M.Kumar, M.R, M.Chinnapattu, P.Madhavapeddi, P.Manjrekar, R.Basu, S.Gaonkar, S.Sharma, S.Hoffner, V.Humnabadkar, V.Subbulakshmi, V.Panduga. Optimization of Pyrrolamides As Mycobacterial Gyrb Atpase Inhibitors: Structure Activity Relationship and in Vivo Efficacy in the Mouse Model of Tuberculosis. Antimicrob.Agents Chemother. V. 58 61 2014.
ISSN: ISSN 0066-4804
PubMed: 24126580
DOI: 10.1128/AAC.01751-13
Page generated: Sat Dec 12 04:40:57 2020

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