Magnesium in PDB 5f49: Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A

The structure of Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A, PDB code: 5f49 was solved by Z.Xu, T.Skarina, P.J.Stogios, V.Yim, A.Savchenko, W.F.Anderson, Center Forstructural Genomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.49 / 2.15
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.159, 54.047, 84.847, 72.30, 74.57, 88.07
R / Rfree (%)	19.2 / 22.7

The binding sites of Magnesium atom in the Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A (pdb code 5f49). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A, PDB code: 5f49:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in the Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:33.5 occ:1.00 OE2 A:GLU18 2.1 48.8 1.0 O A:HOH398 2.3 45.9 1.0 OD1 A:ASN55 2.5 47.5 1.0 O A:ASN53 2.6 30.4 1.0 O A:HOH395 2.7 39.7 1.0 O A:HOH389 3.0 54.2 1.0 CD A:GLU18 3.1 52.0 1.0 C A:ASN53 3.6 26.8 1.0 CG A:GLU18 3.6 49.3 1.0 CG A:ASN55 3.6 47.1 1.0 CA A:ASN53 4.0 24.5 1.0 OE1 A:GLU18 4.1 54.9 1.0 ND2 A:ASN55 4.1 50.3 1.0 O A:GLN54 4.6 27.4 1.0 C A:GLN54 4.6 27.8 1.0 O A:HOH436 4.6 50.9 1.0 CB A:ASN53 4.7 23.8 1.0 N A:GLN54 4.7 21.4 1.0 O A:HOH402 4.7 41.0 1.0 N A:ASN55 4.8 28.6 1.0 CB A:ASN55 4.9 38.6 1.0 O A:LEU52 5.0 21.6 1.0 CA A:ASN55 5.0 32.9 1.0

Magnesium binding site 2 out of 8 in the Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg203 b:46.4 occ:1.00 O C:HOH314 2.1 39.9 1.0 O D:HOH304 2.2 62.3 1.0 O D:HOH316 2.3 31.8 1.0 O A:HOH378 2.3 51.1 1.0 OD1 A:ASN39 2.7 41.8 1.0 O A:HOH424 2.9 40.7 1.0 CG A:ASN39 3.9 40.1 1.0 ND1 C:HIS47 4.2 29.5 1.0 O D:GLU83 4.3 32.4 1.0 NZ C:LYS50 4.3 56.7 1.0 OE1 D:GLU83 4.4 41.0 1.0 O A:HOH317 4.6 45.1 1.0 ND2 A:ASN39 4.7 43.2 1.0 CB D:GLU83 4.7 34.5 1.0 CE1 C:HIS47 4.8 28.3 1.0 OE1 D:GLU78 4.8 46.5 1.0 CB A:ASN39 4.9 33.0 1.0 CA A:ASN39 5.0 31.3 1.0

Magnesium binding site 3 out of 8 in the Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg204 b:33.3 occ:1.00 O8A A:COA201 2.1 86.1 1.0 O A:HOH379 2.3 49.1 1.0 O2B A:COA201 2.7 71.7 1.0 P3B A:COA201 3.2 85.9 1.0 O3B A:COA201 3.4 88.0 1.0 O9A A:COA201 3.7 86.8 1.0 C2B A:COA201 3.8 72.8 1.0 C3B A:COA201 4.4 87.5 1.0 O A:HOH396 4.5 51.0 1.0 O7A A:COA201 4.5 87.1 1.0 O B:HOH395 4.8 23.7 0.5 C4B A:COA201 4.9 84.2 1.0 NH1 A:ARG100 5.0 66.0 1.0

Magnesium binding site 4 out of 8 in the Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg202 b:16.3 occ:1.00 OE2 B:GLU14 2.1 42.6 1.0 O B:HOH369 2.2 38.9 1.0 O B:HOH338 2.3 19.8 1.0 OD2 B:ASP20 2.4 22.8 1.0 OD1 B:ASP20 2.5 19.6 1.0 CG B:ASP20 2.8 19.7 1.0 CD B:GLU14 3.3 41.9 1.0 OE1 B:GLU14 4.2 42.2 1.0 CG B:GLU14 4.2 37.2 1.0 NZ B:LYS23 4.3 34.3 1.0 CB B:ASP20 4.3 18.7 1.0 OD1 B:ASN19 4.7 23.4 1.0 N B:ALA17 4.7 22.8 1.0 O B:ARG15 4.9 24.0 1.0

Magnesium binding site 5 out of 8 in the Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg203 b:20.5 occ:1.00 OD2 A:ASP44 1.9 37.3 1.0 O B:HOH333 2.1 25.8 1.0 O A:HOH304 2.3 36.2 1.0 O A:HOH333 2.3 29.8 1.0 OE2 B:GLU83 2.3 34.8 1.0 OE1 B:GLU83 2.4 31.4 1.0 O C:PHE40 2.6 37.3 1.0 CD B:GLU83 2.7 33.7 1.0 CG A:ASP44 3.1 35.7 1.0 C C:PHE40 3.7 34.8 1.0 OD1 A:ASP44 3.9 39.4 1.0 CB A:ASP44 4.0 30.0 1.0 CG B:GLU83 4.2 30.3 1.0 N C:PHE40 4.2 33.9 1.0 O C:HOH321 4.6 25.9 1.0 CA C:PHE40 4.6 31.3 1.0 N C:SER41 4.6 28.4 1.0 OE2 C:GLU32 4.6 39.3 1.0 C C:ASN39 4.7 33.6 1.0 CA C:SER41 4.7 29.3 1.0 OG C:SER41 4.7 45.0 1.0 N A:ASP44 4.8 29.5 1.0 O A:HOH415 4.8 54.2 1.0 CA C:ASN39 5.0 34.6 1.0 CB B:GLU83 5.0 24.7 1.0

Magnesium binding site 6 out of 8 in the Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg202 b:46.4 occ:1.00 O31 C:MLC201 1.8 0.9 1.0 O C:HOH311 2.3 51.6 1.0 O C:HOH306 2.4 46.3 1.0 P3 C:MLC201 2.9 0.4 1.0 O33 C:MLC201 2.9 0.8 1.0 O3' C:MLC201 3.8 98.5 1.0 O2' C:MLC201 3.9 0.9 1.0 O32 C:MLC201 4.0 0.1 1.0 C2' C:MLC201 4.0 0.8 1.0 C3' C:MLC201 4.6 0.1 1.0 NH2 C:ARG100 5.0 79.6 1.0

Magnesium binding site 7 out of 8 in the Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg202 b:24.1 occ:1.00 O D:HOH336 2.1 31.1 1.0 OE2 D:GLU14 2.1 40.6 1.0 OD2 D:ASP20 2.2 33.3 1.0 O D:HOH345 2.3 53.0 1.0 O D:HOH338 2.4 52.8 1.0 OD1 D:ASP20 2.7 33.3 1.0 CG D:ASP20 2.7 31.6 1.0 CD D:GLU14 3.2 46.0 1.0 OE1 D:GLU14 4.0 50.0 1.0 CG D:GLU14 4.2 46.1 1.0 CB D:ASP20 4.2 30.5 1.0 NZ D:LYS23 4.4 41.5 1.0 N D:ALA17 4.5 33.6 1.0 OD1 D:ASN19 4.6 35.6 1.0 O D:ARG15 4.7 40.5 1.0 CB D:ALA17 4.9 32.1 1.0

Magnesium binding site 8 out of 8 in the Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Crystal Structure of An Aminoglycoside Acetyltransferase Meta-AAC0020 From An Uncultured Soil Metagenomic Sample in Complex with Malonyl- Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg203 b:23.9 occ:1.00 OD2 C:ASP44 2.1 65.3 1.0 O D:HOH307 2.2 29.4 1.0 O C:HOH303 2.2 64.2 1.0 O A:PHE40 2.4 33.4 1.0 OE2 D:GLU83 2.4 37.1 1.0 OE1 D:GLU83 2.4 41.0 1.0 O C:HOH325 2.4 36.9 1.0 CD D:GLU83 2.7 37.5 1.0 CG C:ASP44 3.1 59.2 1.0 C A:PHE40 3.5 31.8 1.0 OD1 C:ASP44 3.9 60.6 1.0 N A:PHE40 4.0 27.6 1.0 CB C:ASP44 4.1 49.2 1.0 OE2 A:GLU32 4.2 32.0 1.0 O A:HOH313 4.2 26.8 1.0 CG D:GLU83 4.2 35.5 1.0 O D:HOH304 4.3 62.3 1.0 CA A:PHE40 4.3 28.9 1.0 N A:SER41 4.5 27.7 1.0 C A:ASN39 4.6 29.6 1.0 CA A:SER41 4.7 29.4 1.0 NH1 A:ARG29 4.9 33.7 1.0 CB A:PHE40 5.0 29.3 1.0 N C:ASP44 5.0 35.1 1.0 CA A:ASN39 5.0 31.3 1.0 CB D:GLU83 5.0 34.5 1.0

Z.Xu, P.J.Stogios, A.T.Quaile, K.J.Forsberg, S.Patel, T.Skarina, S.Houliston, C.Arrowsmith, G.Dantas, A.Savchenko. Structural and Functional Survey of Environmental Aminoglycoside Acetyltransferases Reveals Functionality of Resistance Enzymes. Acs Infect Dis V. 3 653 2017.
ISSN: ESSN 2373-8227
PubMed: 28756664
DOI: 10.1021/ACSINFECDIS.7B00068