Calcium in PDB 6th2: Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp

All present enzymatic activity of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp:
4.1.1.36; 6.3.2.5;

The structure of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp, PDB code: 6th2 was solved by V.Mendes, M.Blaszczyk, O.Bryant, J.Cory-Wright, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.95 / 1.84
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.502, 76.837, 149.055, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 20.2

The binding sites of Calcium atom in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp (pdb code 6th2). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp, PDB code: 6th2:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:30.0 occ:1.00 O2B A:CTP501 2.3 39.3 1.0 O1G A:CTP501 2.3 58.6 1.0 O1A A:CTP501 2.3 37.6 1.0 O A:HOH621 2.3 38.0 1.0 OD2 A:ASP281 2.4 33.9 1.0 O B:HOH612 2.4 47.8 1.0 OD1 A:ASP281 2.5 30.2 1.0 CG A:ASP281 2.8 35.6 1.0 PB A:CTP501 3.5 42.6 1.0 PA A:CTP501 3.6 31.0 1.0 PG A:CTP501 3.7 55.3 1.0 O3A A:CTP501 3.9 31.5 1.0 NZ B:LYS291 3.9 54.1 1.0 O A:HOH660 4.0 45.9 1.0 O A:HOH647 4.0 37.2 1.0 O3B A:CTP501 4.0 46.3 1.0 CB A:ASP281 4.3 21.6 1.0 O A:HOH730 4.5 24.9 1.0 O5' A:CTP501 4.5 29.9 1.0 C5 A:CTP501 4.5 19.5 1.0 O2G A:CTP501 4.6 59.6 1.0 O3G A:CTP501 4.6 58.8 1.0 O2A A:CTP501 4.6 43.5 1.0 O A:VAL279 4.7 22.4 1.0 C6 A:CTP501 4.7 18.4 1.0 O1B A:CTP501 4.7 56.1 1.0 O A:HOH613 4.7 38.5 1.0 O A:HOH697 4.8 36.4 1.0 CB B:LYS294 4.9 55.6 1.0 O A:HOH710 4.9 36.1 1.0 O A:HOH620 5.0 46.5 1.0 O A:HOH608 5.0 47.9 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca502 b:49.3 occ:1.00 O2A B:CTP501 2.3 50.5 1.0 O2G B:CTP501 2.4 78.0 1.0 O1B B:CTP501 2.5 63.7 1.0 OD2 B:ASP281 2.6 60.0 1.0 OD1 B:ASP281 2.9 46.7 1.0 CG B:ASP281 3.1 51.8 1.0 PA B:CTP501 3.6 45.4 1.0 PG B:CTP501 3.6 81.1 1.0 PB B:CTP501 3.7 61.7 1.0 O3G B:CTP501 4.0 85.6 1.0 O A:HOH601 4.1 57.8 1.0 O3A B:CTP501 4.1 48.3 1.0 O3B B:CTP501 4.2 71.7 1.0 O B:HOH668 4.4 43.3 1.0 O B:HOH610 4.4 48.5 1.0 O B:VAL279 4.4 31.9 1.0 O1A B:CTP501 4.5 44.4 1.0 CB B:ASP281 4.5 42.2 1.0 O5' B:CTP501 4.6 41.1 1.0 C5 B:CTP501 4.7 25.8 1.0 C6 B:CTP501 4.8 23.6 1.0 O1G B:CTP501 4.8 76.3 1.0 O2B B:CTP501 5.0 67.4 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca502 b:31.7 occ:1.00 O2A C:CTP501 2.3 53.9 1.0 OD2 C:ASP281 2.3 36.8 1.0 O1B C:CTP501 2.3 53.6 1.0 O2G C:CTP501 2.4 72.6 1.0 O D:HOH639 2.4 42.5 1.0 OD1 C:ASP281 2.5 33.8 1.0 O C:HOH616 2.5 54.2 1.0 CG C:ASP281 2.7 40.3 1.0 PB C:CTP501 3.5 55.6 1.0 PA C:CTP501 3.6 40.2 1.0 PG C:CTP501 3.7 61.8 1.0 O D:HOH634 3.9 40.7 1.0 O3A C:CTP501 4.0 39.4 1.0 O3B C:CTP501 4.1 63.0 1.0 NZ D:LYS291 4.2 60.3 1.0 CB C:ASP281 4.2 30.3 1.0 O C:HOH733 4.4 29.9 1.0 O1A C:CTP501 4.5 49.1 1.0 C5 C:CTP501 4.5 22.7 1.0 O5' C:CTP501 4.6 33.1 1.0 O C:VAL279 4.6 23.8 1.0 O1G C:CTP501 4.6 67.3 1.0 O3G C:CTP501 4.7 65.1 1.0 C6 C:CTP501 4.7 21.0 1.0 O C:HOH712 4.8 43.6 1.0 O2B C:CTP501 4.8 61.5 1.0 O C:HOH678 4.8 45.8 1.0 O C:HOH632 4.8 47.4 1.0 O C:HOH657 4.9 61.6 1.0 O C:HOH605 5.0 46.2 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca502 b:65.7 occ:1.00 O2B D:CTP501 2.4 0.9 1.0 OD2 D:ASP281 2.7 58.8 1.0 O1A D:CTP501 2.7 47.4 1.0 OD1 D:ASP281 3.2 52.9 1.0 CG D:ASP281 3.3 55.0 1.0 PB D:CTP501 3.8 98.3 1.0 PA D:CTP501 4.0 51.7 1.0 O1G D:CTP501 4.3 0.5 1.0 O3A D:CTP501 4.3 73.4 1.0 O1B D:CTP501 4.6 98.3 1.0 O D:VAL279 4.6 29.4 1.0 O D:HOH601 4.7 52.2 1.0 CB D:ASP281 4.8 43.7 1.0 C5 D:CTP501 4.8 26.9 1.0 C5' D:CTP501 4.8 31.8 1.0 O D:HOH623 4.8 42.6 1.0 C6 D:CTP501 4.8 28.1 1.0 O3B D:CTP501 4.8 0.3 1.0 O5' D:CTP501 4.8 46.0 1.0 PG D:CTP501 4.9 0.8 1.0

V.Mendes, S.Green, J.C.Evans, J.Hess, M.Blaszczyk, C.Spry, O.Bryant, J.Cory-Wright, D.S.Chan, P.H.M.Torres, Z.Wang, S.O'neill, S.Damerow, J.Post, T.Bayliss, S.L.Lynch, A.G.Coyne, P.C.Ray, C.Abell, K.Rhee, H.I.M.Boshoff, C.E.Barry, V.Mizrahi, P.G.Wyatt, T.L.Blundell. Inhibiting Mycobacterium Tuberculosis Coabc By Targeting A New Cryptic Allosteric Site. To Be Published.