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Calcium in PDB 8owb: Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid

Enzymatic activity of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid

All present enzymatic activity of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid:
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 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid, PDB code: 8owb was solved by V.Mendes, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 72.16 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.877, 76.828, 144.329, 90, 90, 90
R / Rfree (%) 20.7 / 24.6

Other elements in 8owb:

The structure of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid (pdb code 8owb). 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 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid, PDB code: 8owb:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 8owb

Go back to Calcium Binding Sites List in 8owb
Calcium binding site 1 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid


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 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca502

b:48.0
occ:1.00
 O2B A:CTP501 2.2 43.0 1.0
OD2 A:ASP281 2.3 47.0 1.0
O2A A:CTP501 2.5 38.8 1.0
O3G A:CTP501 2.5 46.3 1.0
OD1 A:ASP281 2.5 41.5 1.0
CG A:ASP281 2.7 42.0 1.0
O A:HOH606 2.9 69.6 1.0
PB A:CTP501 3.4 39.8 1.0
O3B A:CTP501 3.5 47.6 1.0
PG A:CTP501 3.5 46.9 1.0
PA A:CTP501 3.8 37.8 1.0
O2G A:CTP501 4.1 49.2 1.0
O3A A:CTP501 4.2 35.2 1.0
CB A:ASP281 4.3 37.2 1.0
O1B A:CTP501 4.6 41.8 1.0
O A:VAL279 4.8 35.0 1.0
O1G A:CTP501 4.8 44.5 1.0
C5 A:CTP501 4.8 32.5 1.0
O1A A:CTP501 4.8 36.6 1.0
O A:HOH604 4.8 41.7 1.0
O5' A:CTP501 4.8 37.1 1.0
CB B:LYS294 4.9 52.3 1.0

Calcium binding site 2 out of 4 in 8owb

Go back to Calcium Binding Sites List in 8owb
Calcium binding site 2 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid


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 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca502

b:49.4
occ:1.00
 O3A B:CTP501 2.2 51.1 1.0
OD1 B:ASP281 2.3 50.5 1.0
OD2 B:ASP281 2.4 49.8 1.0
O1A B:CTP501 2.5 54.9 1.0
CG B:ASP281 2.7 46.0 1.0
O1G B:CTP501 2.7 56.0 1.0
PA B:CTP501 3.0 55.4 1.0
PB B:CTP501 3.5 60.5 1.0
PG B:CTP501 3.5 54.0 1.0
O3G B:CTP501 3.6 53.1 1.0
O1B B:CTP501 3.8 59.1 1.0
O3B B:CTP501 3.8 89.8 1.0
O B:HOH602 3.8 45.8 1.0
O5' B:CTP501 3.9 50.3 1.0
CB B:ASP281 4.2 42.9 1.0
O B:HOH616 4.2 60.0 1.0
O2A B:CTP501 4.2 55.9 1.0
O B:VAL279 4.3 39.3 1.0
C5 B:CTP501 4.3 34.0 1.0
C6 B:CTP501 4.3 34.9 1.0
O B:HOH634 4.5 54.1 1.0
O2B B:CTP501 4.7 58.2 1.0
N B:ASP281 4.9 44.0 1.0
O2G B:CTP501 4.9 63.0 1.0
CA B:ASP281 5.0 42.0 1.0

Calcium binding site 3 out of 4 in 8owb

Go back to Calcium Binding Sites List in 8owb
Calcium binding site 3 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid


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 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca502

b:45.3
occ:1.00
 O1A C:CTP501 2.1 39.7 1.0
O2B C:CTP501 2.2 41.2 1.0
OD1 C:ASP281 2.4 43.5 1.0
O1G C:CTP501 2.4 45.2 1.0
OD2 C:ASP281 2.6 46.4 1.0
O C:HOH617 2.7 39.5 1.0
CG C:ASP281 2.8 42.9 1.0
PA C:CTP501 3.5 41.5 1.0
PB C:CTP501 3.5 38.9 1.0
PG C:CTP501 3.7 47.7 1.0
O3A C:CTP501 3.9 37.1 1.0
O3B C:CTP501 4.0 52.1 1.0
O5' C:CTP501 4.3 36.4 1.0
CB C:ASP281 4.3 38.4 1.0
O C:VAL279 4.5 32.2 1.0
O2A C:CTP501 4.5 35.6 1.0
C5 C:CTP501 4.6 31.9 1.0
O2G C:CTP501 4.6 50.9 1.0
O3G C:CTP501 4.6 42.7 1.0
C6 C:CTP501 4.7 32.2 1.0
O1B C:CTP501 4.7 41.6 1.0
O17 C:VE6503 4.7 36.0 1.0
O C:HOH663 4.8 39.0 1.0
O C:HOH676 4.9 42.5 1.0
NH1 D:ARG207 5.0 46.4 1.0

Calcium binding site 4 out of 4 in 8owb

Go back to Calcium Binding Sites List in 8owb
Calcium binding site 4 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid


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 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca502

b:68.9
occ:1.00
 O3G D:CTP501 1.8 173.9 1.0
OD1 D:ASP281 2.3 49.4 1.0
O2A D:CTP501 2.3 86.2 1.0
OD2 D:ASP281 2.4 63.8 1.0
O C:HOH673 2.5 52.4 1.0
CG D:ASP281 2.7 51.0 1.0
O2B D:CTP501 2.7 153.9 1.0
O D:HOH624 3.1 48.6 1.0
PG D:CTP501 3.3 173.8 1.0
PA D:CTP501 3.6 78.6 1.0
PB D:CTP501 3.6 152.2 1.0
O3B D:CTP501 3.8 129.9 1.0
O3A D:CTP501 4.0 92.8 1.0
O D:HOH604 4.0 77.8 1.0
O2G D:CTP501 4.1 177.7 1.0
NH2 C:ARG207 4.1 49.5 1.0
CB D:ASP281 4.1 42.6 1.0
O1G D:CTP501 4.2 174.9 1.0
O D:VAL279 4.3 35.1 1.0
O1A D:CTP501 4.5 88.3 1.0
O D:HOH642 4.6 50.4 1.0
O5' D:CTP501 4.8 65.5 1.0
C5 D:CTP501 4.8 39.5 1.0
C6 D:CTP501 4.8 37.6 1.0
N D:ASP281 4.8 38.0 1.0
CA D:ASP281 4.9 37.3 1.0
C5' D:CTP501 4.9 54.4 1.0

Reference:

J.Hess, V.Mendes, J.C.Evans, A.Trapero, C.Marchetti, M.Blaszczyk, O.Bryant, C.Spry, A.G.Coyne, H.I.M.Boshoff, C.E.Barry, V.Mizrahi, T.L.Blundell, C.Abell. Development of New Inhibitors Against M. Tuberculosis Coabc Using A Fragment Based Approach. To Be Published.
Page generated: Fri Jul 19 11:03:52 2024

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