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

Enzymatic activity of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(1-(3,4-Dihydroxyphenyl)-5-(3-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-(1-(3,4-Dihydroxyphenyl)-5-(3-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-(1-(3,4-Dihydroxyphenyl)-5-(3-Hydroxyphenyl)-1H-Indol-3-Yl)-2- Oxoacetic Acid, PDB code: 8owr 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) 74.59 / 2.44
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.546, 77.172, 149.182, 90, 90, 90
R / Rfree (%) 21.5 / 28.4

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(1-(3,4-Dihydroxyphenyl)-5-(3-Hydroxyphenyl)-1H-Indol-3-Yl)-2- Oxoacetic Acid (pdb code 8owr). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(1-(3,4-Dihydroxyphenyl)-5-(3-Hydroxyphenyl)-1H-Indol-3-Yl)-2- Oxoacetic Acid, PDB code: 8owr:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 8owr

Go back to Calcium Binding Sites List in 8owr
Calcium binding site 1 out of 3 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(1-(3,4-Dihydroxyphenyl)-5-(3-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-(1-(3,4-Dihydroxyphenyl)-5-(3-Hydroxyphenyl)-1H-Indol-3-Yl)-2- Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca502

b:61.5
occ:1.00
 O1A A:CTP501 2.4 42.6 1.0
O2B A:CTP501 2.5 69.8 1.0
O3G A:CTP501 2.6 45.8 1.0
OD2 A:ASP281 2.7 64.3 1.0
O17 A:W5E503 3.5 65.7 1.0
PB A:CTP501 3.5 60.8 1.0
CG A:ASP281 3.6 59.3 1.0
PG A:CTP501 3.7 47.9 1.0
PA A:CTP501 3.7 49.3 1.0
O3B A:CTP501 3.8 62.3 1.0
OD1 A:ASP281 3.9 62.1 1.0
O3A A:CTP501 4.1 51.8 1.0
O1G A:CTP501 4.1 47.9 1.0
O2A A:CTP501 4.5 57.0 1.0
O A:HOH639 4.6 45.1 1.0
O5' A:CTP501 4.8 48.2 1.0
O1B A:CTP501 4.8 69.4 1.0
O A:VAL279 4.8 33.5 1.0
C13 A:W5E503 4.9 65.7 1.0
CB A:ASP281 4.9 50.4 1.0
O2G A:CTP501 5.0 52.9 1.0

Calcium binding site 2 out of 3 in 8owr

Go back to Calcium Binding Sites List in 8owr
Calcium binding site 2 out of 3 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(1-(3,4-Dihydroxyphenyl)-5-(3-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-(1-(3,4-Dihydroxyphenyl)-5-(3-Hydroxyphenyl)-1H-Indol-3-Yl)-2- Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca502

b:61.0
occ:1.00
 O2A B:CTP501 2.2 68.8 1.0
O1G B:CTP501 2.4 65.8 1.0
OD2 B:ASP281 2.5 79.5 1.0
O1B B:CTP501 2.6 57.9 1.0
OD1 B:ASP281 2.6 71.7 1.0
CG B:ASP281 2.9 72.1 1.0
PG B:CTP501 3.5 63.1 1.0
PA B:CTP501 3.6 54.2 1.0
PB B:CTP501 3.6 55.3 1.0
O3B B:CTP501 3.8 59.5 1.0
O2G B:CTP501 3.9 65.3 1.0
O3A B:CTP501 4.0 56.3 1.0
O B:HOH639 4.3 46.9 1.0
CB B:ASP281 4.4 62.0 1.0
O1A B:CTP501 4.4 54.6 1.0
O B:HOH609 4.4 46.3 1.0
O B:VAL279 4.6 55.4 1.0
O5' B:CTP501 4.7 44.8 1.0
O3G B:CTP501 4.8 61.2 1.0
C5 B:CTP501 4.9 35.2 1.0
O2B B:CTP501 4.9 54.4 1.0

Calcium binding site 3 out of 3 in 8owr

Go back to Calcium Binding Sites List in 8owr
Calcium binding site 3 out of 3 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(1-(3,4-Dihydroxyphenyl)-5-(3-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-(1-(3,4-Dihydroxyphenyl)-5-(3-Hydroxyphenyl)-1H-Indol-3-Yl)-2- Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca502

b:74.6
occ:1.00
 O1B C:CTP501 2.2 69.6 1.0
OD2 C:ASP281 2.4 78.4 1.0
O2A C:CTP501 2.6 61.3 1.0
O3G C:CTP501 2.6 51.8 1.0
O C:HOH606 3.3 52.8 1.0
CG C:ASP281 3.4 68.3 1.0
PB C:CTP501 3.4 63.2 1.0
PG C:CTP501 3.6 46.6 1.0
OD1 C:ASP281 3.7 63.7 1.0
O17 C:W5E503 3.7 63.1 1.0
O3B C:CTP501 3.8 62.8 1.0
PA C:CTP501 3.9 52.0 1.0
O3A C:CTP501 4.0 53.1 1.0
O1G C:CTP501 4.1 34.0 1.0
O2B C:CTP501 4.6 73.7 1.0
CB C:ASP281 4.7 56.7 1.0
CB D:LYS294 4.8 81.5 1.0
O1A C:CTP501 4.9 48.4 1.0
O5' C:CTP501 4.9 51.3 1.0
O2G C:CTP501 4.9 59.8 1.0
O C:VAL279 5.0 44.1 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 11:06:13 2024

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