Chromium in PDB 1sm8: M. Tuberculosis Dutpase Complexed with Chromium and Dutp

All present enzymatic activity of M. Tuberculosis Dutpase Complexed with Chromium and Dutp:
3.6.1.23;

The structure of M. Tuberculosis Dutpase Complexed with Chromium and Dutp, PDB code: 1sm8 was solved by M.R.Sawaya, S.Chan, B.Segelke, T.Lekin, H.Krupka, U.S.Cho, M.-Y.Kim, M.So, C.-Y.Kim, C.M.Naranjo, Y.C.Rogers, M.S.Park, G.S.Waldo, I.Pashkov, D.Cascio, T.O.Yeates, J.L.Perry, T.C.Terwilliger, D.Eisenberg, Tb Structural Genomicsconsortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.02 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.934, 77.714, 91.619, 90.00, 90.00, 90.00
R / Rfree (%)	23.5 / 28.2

The binding sites of Chromium atom in the M. Tuberculosis Dutpase Complexed with Chromium and Dutp (pdb code 1sm8). This binding sites where shown within 5.0 Angstroms radius around Chromium atom.
In total 3 binding sites of Chromium where determined in the M. Tuberculosis Dutpase Complexed with Chromium and Dutp, PDB code: 1sm8:
Jump to Chromium binding site number: 1; 2; 3;

Chromium binding site 1 out of 3 in the M. Tuberculosis Dutpase Complexed with Chromium and Dutp


Mono view


Stereo pair view

A full contact list of Chromium with other atoms in the Cr binding site number 1 of M. Tuberculosis Dutpase Complexed with Chromium and Dutp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cr2171 b:85.0 occ:1.00 O2G B:DUT2170 1.9 96.9 1.0 O1A B:DUT2170 2.8 80.6 1.0 PG B:DUT2170 3.4 97.3 1.0 O1B B:DUT2170 3.7 88.2 1.0 O1G B:DUT2170 4.0 97.2 1.0 OD2 A:ASP24 4.0 85.4 1.0 O3B B:DUT2170 4.0 92.6 1.0 PA B:DUT2170 4.2 79.3 1.0 PB B:DUT2170 4.4 88.2 1.0 O3G B:DUT2170 4.4 96.0 1.0 OD2 B:ASP83 4.4 56.1 1.0 C5' B:DUT2170 4.7 69.2 1.0 OD2 A:ASP28 4.7 63.2 1.0 O3A B:DUT2170 4.7 83.5 1.0 CB A:ALA20 4.8 83.9 1.0 OE1 A:GLN113 4.9 67.8 1.0 OD1 A:ASP28 5.0 63.2 1.0

Chromium binding site 2 out of 3 in the M. Tuberculosis Dutpase Complexed with Chromium and Dutp


Mono view


Stereo pair view

A full contact list of Chromium with other atoms in the Cr binding site number 2 of M. Tuberculosis Dutpase Complexed with Chromium and Dutp within 5.0Å range: probe atom residue distance (Å) B Occ B:Cr3171 b:78.3 occ:1.00 O3G C:DUT3170 2.0 79.0 1.0 O1A C:DUT3170 2.8 70.3 1.0 PG C:DUT3170 3.1 77.8 1.0 O1B C:DUT3170 3.2 74.0 1.0 O3B C:DUT3170 3.6 75.0 1.0 PA C:DUT3170 3.7 70.6 1.0 PB C:DUT3170 3.8 73.5 1.0 O2G C:DUT3170 4.0 77.5 1.0 OD2 B:ASP28 4.1 48.3 1.0 O1G C:DUT3170 4.1 76.8 1.0 O5' C:DUT3170 4.1 68.3 1.0 O3A C:DUT3170 4.2 72.2 1.0 OD1 B:ASP28 4.2 49.1 1.0 OE1 B:GLN113 4.4 47.9 1.0 OD2 B:ASP24 4.5 62.9 1.0 CG B:ASP28 4.6 47.3 1.0 OD2 C:ASP83 4.7 37.6 1.0 CD B:GLN113 5.0 46.9 1.0 NE2 B:GLN113 5.0 46.0 1.0

Chromium binding site 3 out of 3 in the M. Tuberculosis Dutpase Complexed with Chromium and Dutp


Mono view


Stereo pair view

A full contact list of Chromium with other atoms in the Cr binding site number 3 of M. Tuberculosis Dutpase Complexed with Chromium and Dutp within 5.0Å range: probe atom residue distance (Å) B Occ C:Cr1171 b:61.7 occ:1.00 O2G C:DUT1170 1.9 82.1 1.0 O1A C:DUT1170 3.3 75.0 1.0 PG C:DUT1170 3.4 81.8 1.0 O1G C:DUT1170 3.8 81.2 1.0 OD1 C:ASP28 4.0 46.6 1.0 O1B C:DUT1170 4.0 77.1 1.0 OD2 C:ASP28 4.1 45.9 1.0 O3B C:DUT1170 4.2 79.0 1.0 OD2 C:ASP24 4.3 52.0 1.0 O3G C:DUT1170 4.3 82.4 1.0 OD2 A:ASP83 4.4 50.6 1.0 CB C:ALA20 4.4 56.6 1.0 CG C:ASP28 4.5 46.3 1.0 OE1 C:GLN113 4.6 54.1 1.0 PA C:DUT1170 4.7 74.4 1.0 PB C:DUT1170 4.7 77.3 1.0 CG C:ASP24 4.8 53.2 1.0

S.Chan, B.Segelke, T.Lekin, H.Krupka, U.S.Cho, M.-Y.Kim, M.So, C.-Y.Kim, C.M.Naranjo, Y.C.Rogers, M.S.Park, G.S.Waldo, I.Pashkov, D.Cascio, J.L.Perry, M.R.Sawaya. Crystal Structure of the Mycobacterium Tuberculosis Dutpase: Insights Into the Catalytic Mechanism. J.Mol.Biol. V. 341 503 2004.
ISSN: ISSN 0022-2836
PubMed: 15276840
DOI: 10.1016/J.JMB.2004.06.028