Mercury in PDB 4cmv: Crystal Structure of RV3378C

All present enzymatic activity of Crystal Structure of RV3378C:
3.1.7.8; 3.1.7.9;

The structure of Crystal Structure of RV3378C, PDB code: 4cmv was solved by E.Layre, H.J.Lee, D.C.Young, A.J.Martinot, J.Buter, A.J.Minnaard, J.W.Annand, S.M.Fortune, B.B.Snider, I.Matsunaga, E.J.Rubin, T.Alber, D.B.Moody, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.317 / 2.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.705, 94.983, 111.161, 90.00, 90.00, 90.00
R / Rfree (%)	18.85 / 22.87

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Mercury atom in the Crystal Structure of RV3378C (pdb code 4cmv). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 12 binding sites of Mercury where determined in the Crystal Structure of RV3378C, PDB code: 4cmv:
Jump to Mercury binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Mercury binding site 1 out of 12 in the Crystal Structure of RV3378C


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Crystal Structure of RV3378C within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1296 b:22.8 occ:1.00 SG A:CYS157 2.4 18.4 1.0 O A:HOH2100 2.8 17.8 1.0 CB A:CYS157 3.3 11.8 1.0 CD1 A:TYR194 3.7 16.0 1.0 O A:HOH2076 3.9 16.5 1.0 CD A:ARG155 3.9 14.7 1.0 CG1 A:ILE75 4.1 11.6 1.0 CG A:TYR194 4.1 15.4 1.0 CB A:TYR194 4.2 15.6 1.0 CD1 A:ILE75 4.2 12.1 1.0 CG2 A:THR73 4.2 10.3 1.0 CE1 A:TYR194 4.4 16.9 1.0 CG A:ARG155 4.6 16.3 1.0 CA A:CYS157 4.8 11.3 1.0

Mercury binding site 2 out of 12 in the Crystal Structure of RV3378C


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Crystal Structure of RV3378C within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1297 b:56.3 occ:1.00 NE2 A:HIS41 2.3 34.2 1.0 CE1 A:HIS41 3.2 30.9 1.0 CD2 A:HIS41 3.3 32.1 1.0 O A:HOH2146 3.4 37.8 1.0 CB A:PRO46 3.8 52.2 1.0 ND1 A:HIS41 4.3 29.2 1.0 CG A:HIS41 4.4 30.9 1.0 CG A:PRO46 4.6 49.1 1.0 CB B:SER260 4.8 36.9 1.0

Mercury binding site 3 out of 12 in the Crystal Structure of RV3378C


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 3 of Crystal Structure of RV3378C within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1298 b:34.7 occ:1.00 NE2 A:HIS154 2.2 22.9 1.0 O A:HOH2147 2.9 31.2 1.0 O A:PHE67 2.9 21.0 1.0 O A:HOH2064 3.0 21.8 1.0 O A:HOH2008 3.0 25.6 1.0 O A:HOH2063 3.0 25.9 1.0 CE1 A:HIS154 3.1 17.1 1.0 CD2 A:HIS154 3.3 16.8 1.0 OE2 A:GLU153 3.5 44.5 1.0 C A:PHE67 3.8 20.7 1.0 CG A:GLU153 4.0 35.3 1.0 CD A:GLU153 4.2 41.5 1.0 ND1 A:HIS154 4.2 16.4 1.0 CG A:HIS154 4.4 16.4 1.0 N A:GLU68 4.5 21.0 1.0 CA A:GLU68 4.6 24.5 1.0 CB A:PHE67 4.6 14.3 1.0 CA A:PHE67 4.6 15.1 1.0 NH1 A:ARG22 4.6 29.9 1.0 O A:HOH2044 4.8 26.8 1.0

Mercury binding site 4 out of 12 in the Crystal Structure of RV3378C


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 4 of Crystal Structure of RV3378C within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1299 b:34.9 occ:1.00 CE1 A:HIS180 2.1 22.3 1.0 NE2 A:HIS180 2.3 22.4 1.0 CZ3 A:TRP176 3.0 18.0 1.0 CE3 A:TRP176 3.2 17.7 1.0 O A:HOH2148 3.3 32.9 1.0 ND1 A:HIS180 3.4 23.8 1.0 CH2 A:TRP176 3.6 18.6 1.0 CD2 A:HIS180 3.6 23.0 1.0 CD2 A:TRP176 3.9 17.9 1.0 CG A:HIS180 4.1 22.5 1.0 CZ2 A:TRP176 4.2 18.8 1.0 CE2 A:TRP176 4.3 18.5 1.0 CG2 A:THR179 4.6 25.1 1.0 O A:HOH2085 4.8 21.2 1.0 CG A:TRP176 4.8 17.9 1.0 CB A:THR179 5.0 29.7 1.0

Mercury binding site 5 out of 12 in the Crystal Structure of RV3378C


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 5 of Crystal Structure of RV3378C within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1300 b:40.7 occ:1.00 ND1 A:HIS117 2.2 16.7 1.0 OE1 A:GLU196 2.9 18.7 1.0 OE2 A:GLU196 3.0 19.8 1.0 O A:HOH2066 3.0 29.5 1.0 CG A:HIS117 3.2 15.1 1.0 CE1 A:HIS117 3.2 15.6 1.0 CD A:GLU196 3.3 18.3 1.0 CB A:HIS117 3.4 13.6 1.0 O A:ASN151 4.0 23.2 1.0 NE2 A:HIS117 4.3 15.1 1.0 CD2 A:HIS117 4.3 14.2 1.0 NH2 A:ARG155 4.4 19.7 1.0 NE A:ARG155 4.5 15.0 1.0 CZ A:ARG155 4.8 18.2 1.0 CG A:GLU196 4.8 17.3 1.0 CA A:HIS117 4.9 12.8 1.0

Mercury binding site 6 out of 12 in the Crystal Structure of RV3378C


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 6 of Crystal Structure of RV3378C within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1301 b:46.4 occ:1.00 NE2 A:HIS117 2.2 15.1 1.0 CE1 A:HIS117 2.8 15.6 1.0 O A:THR145 3.0 19.1 1.0 OG1 A:THR145 3.1 32.8 1.0 CD2 A:HIS117 3.4 14.2 1.0 CB A:SER149 3.7 19.1 1.0 C A:THR145 3.9 20.1 1.0 ND1 A:HIS117 4.1 16.7 1.0 CA A:SER149 4.2 17.9 1.0 CB A:THR145 4.2 31.0 1.0 CG A:HIS117 4.4 15.1 1.0 CA A:THR145 4.4 21.0 1.0 CG A:LEU119 4.6 18.6 1.0 O A:VAL118 4.8 19.2 1.0 CG2 A:THR145 4.8 27.7 1.0 N A:ILE146 4.8 25.9 1.0 CD2 A:LEU119 4.8 17.3 1.0 N A:SER149 4.9 17.4 1.0 OG A:SER149 4.9 21.9 1.0

Mercury binding site 7 out of 12 in the Crystal Structure of RV3378C


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 7 of Crystal Structure of RV3378C within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1302 b:73.9 occ:1.00 CZ A:PHE293 3.2 30.9 1.0 CE1 A:PHE293 3.6 31.5 1.0 CE2 A:PHE293 3.7 30.4 1.0 CD1 A:PHE293 4.4 27.1 1.0 CD2 A:PHE293 4.4 29.1 1.0 CG A:PHE293 4.8 27.2 1.0 OD2 A:ASP289 4.8 50.8 1.0 CG1 B:VAL269 4.9 37.8 1.0

Mercury binding site 8 out of 12 in the Crystal Structure of RV3378C


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 8 of Crystal Structure of RV3378C within 5.0Å range: probe atom residue distance (Å) B Occ B:Hg1295 b:23.3 occ:1.00 SG B:CYS157 2.5 18.5 1.0 CB B:CYS157 3.3 10.0 1.0 CD1 B:TYR194 3.7 12.5 1.0 O B:HOH2060 3.8 23.8 1.0 CG1 B:ILE75 4.0 13.9 1.0 CD B:ARG155 4.0 22.4 1.0 CG B:TYR194 4.0 12.5 1.0 CD1 B:ILE75 4.1 14.1 1.0 CB B:TYR194 4.1 12.2 1.0 CG2 B:THR73 4.3 11.8 1.0 CE1 B:TYR194 4.4 11.4 1.0 CG B:ARG155 4.7 21.4 1.0 CA B:CYS157 4.7 9.9 1.0 CD2 B:TYR194 4.9 12.9 1.0

Mercury binding site 9 out of 12 in the Crystal Structure of RV3378C


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 9 of Crystal Structure of RV3378C within 5.0Å range: probe atom residue distance (Å) B Occ B:Hg1296 b:38.3 occ:1.00 ND1 B:HIS117 2.4 24.4 1.0 OE1 B:GLU196 3.0 32.9 1.0 OE2 B:GLU196 3.0 33.4 1.0 CG B:HIS117 3.2 24.5 1.0 CB B:HIS117 3.3 17.0 1.0 CD B:GLU196 3.4 33.2 1.0 CE1 B:HIS117 3.4 24.1 1.0 O B:ASN151 3.9 21.3 1.0 CD2 B:HIS117 4.4 25.0 1.0 NE2 B:HIS117 4.5 24.7 1.0 NH2 B:ARG155 4.6 21.8 1.0 NE B:ARG155 4.6 22.8 1.0 CA B:HIS117 4.8 17.9 1.0 CG B:GLU196 4.9 29.8 1.0 CZ B:ARG155 4.9 21.1 1.0

Mercury binding site 10 out of 12 in the Crystal Structure of RV3378C


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 10 of Crystal Structure of RV3378C within 5.0Å range: probe atom residue distance (Å) B Occ B:Hg1297 b:41.2 occ:1.00 NE2 B:HIS154 2.2 21.4 1.0 CE1 B:HIS154 3.0 17.8 1.0 O B:PHE67 3.1 18.5 1.0 CD2 B:HIS154 3.4 18.4 1.0 O B:HOH2043 3.6 35.5 1.0 C B:PHE67 3.9 20.6 1.0 OE2 B:GLU153 4.1 45.0 1.0 CG B:GLU153 4.1 38.8 1.0 ND1 B:HIS154 4.2 17.9 1.0 CG B:HIS154 4.4 18.1 1.0 N B:GLU68 4.5 18.9 1.0 CA B:GLU68 4.6 23.5 1.0 CB B:PHE67 4.6 16.8 1.0 CD B:GLU153 4.6 42.6 1.0 CA B:PHE67 4.7 16.6 1.0

E.Layre, H.J.Lee, D.C.Young, A.Jezek Martinot, J.Buter, A.J.Minnaard, J.W.Annand, S.M.Fortune, B.B.Snider, I.Matsunaga, E.J.Rubin, T.Alber, D.B.Moody. Molecular Profiling of Mycobacterium Tuberculosis Identifies Tuberculosinyl Nucleoside Products of the Virulence-Associated Enzyme RV3378C. Proc.Natl.Acad.Sci.Usa V. 111 2978 2014.
ISSN: ISSN 0027-8424
PubMed: 24516143
DOI: 10.1073/PNAS.1315883111