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Calcium in PDB 6thc: Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone

Enzymatic activity of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone

All present enzymatic activity of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone:
4.1.1.36; 6.3.2.5;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone, PDB code: 6thc 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) 72.18 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.010, 77.371, 144.351, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 24.1

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone (pdb code 6thc). 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 and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone, PDB code: 6thc:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 6thc

Go back to Calcium Binding Sites List in 6thc
Calcium binding site 1 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone


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 and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca502

b:45.1
occ:1.00
 O A:HOH612 2.3 34.9 1.0
O A:HOH653 2.5 39.4 1.0
O1A A:CTP501 2.6 32.2 1.0
OD2 A:ASP281 2.6 59.3 1.0
O1B A:CTP501 2.6 39.1 1.0
O2G A:CTP501 2.6 49.8 1.0
OD1 A:ASP281 2.8 52.8 1.0
CG A:ASP281 3.1 52.0 1.0
PB A:CTP501 3.4 42.2 1.0
PA A:CTP501 3.6 42.6 1.0
PG A:CTP501 3.7 51.0 1.0
O3A A:CTP501 3.7 33.8 1.0
O3B A:CTP501 3.7 45.9 1.0
NH2 B:ARG207 4.1 64.1 1.0
NZ B:LYS291 4.3 68.2 1.0
O5' A:CTP501 4.4 34.3 1.0
O A:VAL279 4.5 35.9 1.0
C5 A:CTP501 4.5 31.0 1.0
CB A:ASP281 4.6 41.5 1.0
O3G A:CTP501 4.6 48.0 1.0
O1G A:CTP501 4.6 53.3 1.0
C6 A:CTP501 4.7 29.6 1.0
CE B:LYS291 4.7 65.4 1.0
O2A A:CTP501 4.8 40.5 1.0
CG B:LYS294 4.8 65.4 1.0
O2B A:CTP501 4.8 45.0 1.0

Calcium binding site 2 out of 4 in 6thc

Go back to Calcium Binding Sites List in 6thc
Calcium binding site 2 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone


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 and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca502

b:59.8
occ:1.00
 O2G B:CTP501 2.3 96.4 1.0
OD2 B:ASP281 2.7 71.2 1.0
O3A B:CTP501 2.7 77.4 1.0
OD1 B:ASP281 2.9 67.3 1.0
CG B:ASP281 3.1 63.3 1.0
O1A B:CTP501 3.2 64.7 1.0
PA B:CTP501 3.5 67.0 1.0
PG B:CTP501 3.7 98.4 1.0
PB B:CTP501 3.7 95.3 1.0
O2B B:CTP501 3.7 91.6 1.0
NZ A:LYS291 3.8 77.9 1.0
O5' B:CTP501 4.0 54.1 1.0
O3B B:CTP501 4.0 99.9 1.0
O B:VAL279 4.0 36.9 1.0
NH1 A:ARG207 4.1 58.6 1.0
O3G B:CTP501 4.4 1.0 1.0
C5 B:CTP501 4.4 36.8 1.0
C6 B:CTP501 4.5 35.2 1.0
CB B:ASP281 4.6 48.7 1.0
O1G B:CTP501 4.8 93.4 1.0
O2A B:CTP501 4.8 66.4 1.0
O1B B:CTP501 5.0 0.7 1.0

Calcium binding site 3 out of 4 in 6thc

Go back to Calcium Binding Sites List in 6thc
Calcium binding site 3 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone


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 and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca502

b:40.1
occ:1.00
 O C:HOH606 2.4 27.4 1.0
OD2 C:ASP281 2.5 44.2 1.0
O2A C:CTP501 2.6 31.9 1.0
O D:HOH661 2.6 32.2 1.0
O2B C:CTP501 2.6 37.7 1.0
O3G C:CTP501 2.6 32.1 1.0
OD1 C:ASP281 2.8 42.9 1.0
CG C:ASP281 3.0 44.1 1.0
PB C:CTP501 3.4 31.8 1.0
PA C:CTP501 3.5 36.9 1.0
O3A C:CTP501 3.5 35.0 1.0
PG C:CTP501 3.6 45.6 1.0
O3B C:CTP501 3.6 47.5 1.0
NZ D:LYS291 3.9 52.0 1.0
NH2 D:ARG207 4.0 48.8 1.0
O5' C:CTP501 4.2 30.2 1.0
O C:VAL279 4.4 26.5 1.0
NZ D:LYS294 4.4 53.0 1.0
C5 C:CTP501 4.4 20.3 1.0
C6 C:CTP501 4.5 23.6 1.0
CB C:ASP281 4.5 35.8 1.0
O1G C:CTP501 4.5 50.9 1.0
CE D:LYS291 4.5 48.6 1.0
O2G C:CTP501 4.6 48.7 1.0
O1A C:CTP501 4.7 28.0 1.0
O1B C:CTP501 4.8 37.9 1.0

Calcium binding site 4 out of 4 in 6thc

Go back to Calcium Binding Sites List in 6thc
Calcium binding site 4 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone


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 and (4-Hydroxyphenyl)(2,3,4-Trihydroxyphenyl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca502

b:50.8
occ:1.00
 OD1 D:ASP281 2.5 48.0 1.0
O C:HOH656 2.6 68.0 1.0
O1G D:CTP501 2.6 77.8 1.0
O1B D:CTP501 2.6 76.7 1.0
O1A D:CTP501 2.6 54.1 1.0
O D:HOH630 2.7 38.4 1.0
OD2 D:ASP281 2.8 61.9 1.0
CG D:ASP281 3.0 55.5 1.0
O3A D:CTP501 3.4 54.4 1.0
PB D:CTP501 3.5 76.8 1.0
PA D:CTP501 3.5 61.3 1.0
PG D:CTP501 3.7 86.5 1.0
O3B D:CTP501 3.8 85.1 1.0
O2G D:CTP501 4.2 90.6 1.0
NH2 C:ARG207 4.3 54.5 1.0
O D:VAL279 4.4 31.0 1.0
CB D:ASP281 4.5 49.0 1.0
O2A D:CTP501 4.5 69.1 1.0
C5' D:CTP501 4.5 38.3 1.0
C5 D:CTP501 4.5 31.9 1.0
C6 D:CTP501 4.6 30.4 1.0
O5' D:CTP501 4.6 61.7 1.0
O2B D:CTP501 4.8 81.8 1.0
O3G D:CTP501 5.0 86.1 1.0

Reference:

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.
Page generated: Tue Jul 16 15:17:27 2024

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