Calcium in PDB 8owq: Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(1-(3,4-Dihydroxyphenyl)-5-Phenyl-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-Phenyl-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-Phenyl-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-Phenyl-1H-Indol-3-Yl)-2-Oxoacetic Acid, PDB code: 8owq 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) 69.35 / 2.11
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 78.2, 78.472, 150.06, 90, 90, 90
R / Rfree (%) 20.7 / 25.6

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-Phenyl-1H-Indol-3-Yl)-2-Oxoacetic Acid (pdb code 8owq). 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-(1-(3,4-Dihydroxyphenyl)-5-Phenyl-1H-Indol-3-Yl)-2-Oxoacetic Acid, PDB code: 8owq:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 8owq

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

b:35.6
occ:1.00
 OD2 A:ASP281 2.3 37.0 1.0
O A:HOH603 2.4 29.4 1.0
O28 A:W4X504 2.5 44.6 1.0
O26 A:W4X504 2.5 59.3 1.0
O1G A:CTP501 2.7 46.2 1.0
O A:HOH621 3.0 37.2 1.0
C24 A:W4X504 3.2 49.2 1.0
O1B A:CTP501 3.2 30.8 1.0
C25 A:W4X504 3.2 56.9 1.0
CG A:ASP281 3.3 34.5 1.0
O3B A:CTP501 3.4 56.9 1.0
PG A:CTP501 3.5 50.6 1.0
O3G A:CTP501 3.8 53.9 1.0
PB A:CTP501 3.9 39.1 1.0
CB A:ASP281 4.0 29.5 1.0
O1A A:CTP501 4.3 32.9 1.0
OD1 A:ASP281 4.3 34.4 1.0
O A:HOH626 4.3 41.7 1.0
NH1 B:ARG207 4.4 31.3 1.0
O27 A:W4X504 4.4 53.4 1.0
C13 A:W4X504 4.7 46.3 1.0
O A:HOH628 4.7 38.2 1.0
O2B A:CTP501 4.9 51.0 1.0
O2G A:CTP501 4.9 52.1 1.0
O B:ILE292 4.9 41.4 1.0

Calcium binding site 2 out of 4 in 8owq

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

b:48.9
occ:1.00
 O2B B:CTP501 2.2 48.7 1.0
O26 A:W4X505 2.3 77.2 1.0
OD2 B:ASP281 2.5 41.5 1.0
O2G B:CTP501 2.5 40.1 1.0
O28 A:W4X505 2.7 63.0 1.0
O B:HOH612 2.9 39.6 1.0
C25 A:W4X505 3.1 72.9 1.0
PB B:CTP501 3.3 60.4 1.0
C24 A:W4X505 3.3 65.3 1.0
PG B:CTP501 3.4 55.4 1.0
CG B:ASP281 3.5 42.1 1.0
O3B B:CTP501 3.5 65.6 1.0
O1G B:CTP501 3.8 51.9 1.0
O B:HOH629 4.0 30.7 1.0
O2A B:CTP501 4.1 41.5 1.0
CB B:ASP281 4.1 40.7 1.0
O1B B:CTP501 4.2 63.4 1.0
O27 A:W4X505 4.3 73.3 1.0
OD1 B:ASP281 4.3 43.5 1.0
O3A B:CTP501 4.4 50.8 1.0
NH2 A:ARG207 4.4 43.0 1.0
O A:ILE292 4.7 70.3 1.0
O3G B:CTP501 4.8 56.8 1.0
C13 A:W4X505 4.8 60.4 1.0
PA B:CTP501 4.9 43.4 1.0

Calcium binding site 3 out of 4 in 8owq

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

b:50.4
occ:1.00
 O27 C:W4X504 2.1 47.2 1.0
OD1 C:ASP281 2.2 36.2 1.0
O28 C:W4X504 2.5 47.4 1.0
O1B C:CTP501 2.5 51.6 1.0
O2G C:CTP501 2.6 59.0 1.0
O3G C:CTP501 2.6 54.9 1.0
C25 C:W4X504 3.0 45.8 1.0
PG C:CTP501 3.0 54.9 1.0
C24 C:W4X504 3.1 43.5 1.0
O D:HOH610 3.2 36.6 1.0
O C:HOH606 3.3 50.1 1.0
CG C:ASP281 3.4 33.8 1.0
O3B C:CTP501 3.6 53.4 1.0
PB C:CTP501 3.6 42.0 1.0
O C:HOH608 3.8 38.0 1.0
NH2 D:ARG207 3.9 31.0 1.0
O2A C:CTP501 3.9 28.1 1.0
CB C:ASP281 4.1 34.6 1.0
O26 C:W4X504 4.1 43.3 1.0
OD2 C:ASP281 4.3 33.8 1.0
O1G C:CTP501 4.4 45.1 1.0
O2B C:CTP501 4.5 45.3 1.0
O C:HOH626 4.6 40.3 1.0
C13 C:W4X504 4.6 38.2 1.0
O D:HOH658 4.7 34.0 1.0
O3A C:CTP501 4.7 31.9 1.0
PA C:CTP501 4.9 34.4 1.0
CZ D:ARG207 5.0 31.0 1.0

Calcium binding site 4 out of 4 in 8owq

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

b:55.0
occ:1.00
 O1G D:CTP501 2.3 49.2 1.0
O1A D:CTP501 2.4 40.4 1.0
OD2 D:ASP281 2.4 53.5 1.0
O2B D:CTP501 2.5 45.8 1.0
O D:HOH615 2.5 37.1 1.0
OD1 D:ASP281 2.7 54.1 1.0
CG D:ASP281 2.9 49.2 1.0
PG D:CTP501 3.6 46.8 1.0
PB D:CTP501 3.6 48.0 1.0
PA D:CTP501 3.7 35.2 1.0
O3B D:CTP501 4.0 50.3 1.0
O3A D:CTP501 4.1 41.7 1.0
O2G D:CTP501 4.1 50.9 1.0
O D:HOH661 4.3 28.0 1.0
O D:HOH624 4.4 46.9 1.0
CB D:ASP281 4.4 37.2 1.0
O2A D:CTP501 4.7 36.4 1.0
O5' D:CTP501 4.7 30.4 1.0
O3G D:CTP501 4.7 39.0 1.0
O D:VAL279 4.8 30.6 1.0
O1B D:CTP501 4.9 49.3 1.0
C5 D:CTP501 5.0 27.1 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 11:06:03 2024

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