Calcium in PDB 8owp: Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(1-(4-Hydroxyphenyl)-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-(4-Hydroxyphenyl)-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-(4-Hydroxyphenyl)-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-(4-Hydroxyphenyl)-5-Phenyl-1H-Indol-3-Yl)-2-Oxoacetic Acid, PDB code: 8owp 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) 53.82 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.816, 76.409, 143.193, 90, 90, 90
R / Rfree (%) 19.9 / 25.4

Calcium Binding Sites:

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

Calcium binding site 1 out of 4 in 8owp

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

b:50.8
occ:1.00
 O2A A:CTP501 2.3 33.0 1.0
O2G A:CTP501 2.6 42.2 1.0
O2B A:CTP501 2.9 47.6 1.0
O B:HOH602 3.1 33.4 1.0
O A:HOH659 3.1 56.6 1.0
O3B A:CTP501 3.2 46.5 1.0
O28 A:W52504 3.3 49.5 1.0
OD2 A:ASP281 3.3 48.0 1.0
NH2 B:ARG207 3.5 42.6 1.0
PG A:CTP501 3.5 41.3 1.0
PB A:CTP501 3.6 40.4 1.0
O23 A:W52503 3.6 42.4 1.0
PA A:CTP501 3.6 26.5 1.0
NZ B:LYS291 3.7 57.9 1.0
CE B:LYS291 3.8 57.1 1.0
O B:HOH663 3.9 41.4 1.0
O27 A:W52504 4.1 49.1 1.0
O3A A:CTP501 4.1 30.3 1.0
O1G A:CTP501 4.2 33.5 1.0
C24 A:W52504 4.3 45.1 1.0
O A:HOH667 4.4 36.7 1.0
O1A A:CTP501 4.4 31.3 1.0
CG A:ASP281 4.4 41.7 1.0
O3G A:CTP501 4.7 48.6 1.0
C25 A:W52504 4.7 47.4 1.0
CZ B:ARG207 4.8 36.1 1.0
O5' A:CTP501 4.8 28.4 1.0
O A:HOH621 4.9 36.8 1.0
O1B A:CTP501 4.9 43.2 1.0
C19 A:W52503 5.0 33.8 1.0

Calcium binding site 2 out of 4 in 8owp

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

b:55.0
occ:1.00
 OD2 B:ASP281 2.5 44.2 1.0
OD1 B:ASP281 2.5 35.0 1.0
O3A B:CTP501 2.5 69.0 1.0
CG B:ASP281 2.8 38.2 1.0
O1A B:CTP501 3.1 71.0 1.0
O B:HOH657 3.1 39.4 1.0
O1B B:CTP501 3.3 69.4 1.0
PA B:CTP501 3.4 64.3 1.0
PB B:CTP501 3.4 68.3 1.0
O1G B:CTP501 3.6 57.0 1.0
O2G B:CTP501 3.7 52.0 1.0
O B:VAL279 4.0 38.9 1.0
PG B:CTP501 4.0 56.2 1.0
O3B B:CTP501 4.0 64.8 1.0
CB B:ASP281 4.2 36.9 1.0
O5' B:CTP501 4.3 53.5 1.0
O2A B:CTP501 4.6 58.8 1.0
C5 B:CTP501 4.6 26.8 1.0
C6 B:CTP501 4.6 30.1 1.0
O A:HOH677 4.7 53.0 1.0
O2B B:CTP501 4.7 61.1 1.0
N B:ASP281 4.8 33.8 1.0
C5' B:CTP501 4.8 41.2 1.0
CA B:ASP281 4.9 34.0 1.0

Calcium binding site 3 out of 4 in 8owp

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

b:63.8
occ:1.00
 O3G C:CTP501 2.2 65.6 1.0
O2B C:CTP501 2.3 47.7 1.0
O1A C:CTP501 2.4 46.0 1.0
OD2 C:ASP281 2.5 54.8 1.0
O C:HOH605 2.7 31.8 1.0
CG C:ASP281 3.3 54.4 1.0
PG C:CTP501 3.4 59.5 1.0
PB C:CTP501 3.4 45.4 1.0
OD1 C:ASP281 3.6 56.8 1.0
PA C:CTP501 3.7 42.9 1.0
O3B C:CTP501 3.8 57.2 1.0
O23 C:W52503 3.9 59.5 1.0
O1G C:CTP501 4.0 50.3 1.0
O3A C:CTP501 4.0 39.0 1.0
CB C:ASP281 4.5 43.9 1.0
O2G C:CTP501 4.6 60.4 1.0
O2A C:CTP501 4.6 40.4 1.0
O C:HOH630 4.7 44.5 1.0
O C:VAL279 4.7 38.0 1.0
O1B C:CTP501 4.7 47.9 1.0
O5' C:CTP501 4.7 41.3 1.0
C5 C:CTP501 4.8 18.3 1.0
C6 C:CTP501 5.0 22.1 1.0

Calcium binding site 4 out of 4 in 8owp

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

b:38.1
occ:1.00
 O2A D:CTP501 2.1 39.2 1.0
OD2 D:ASP281 2.1 50.9 1.0
OD1 D:ASP281 2.4 41.1 1.0
O1B D:CTP501 2.5 55.7 1.0
CG D:ASP281 2.6 42.9 1.0
O3G D:CTP501 2.8 43.5 1.0
PA D:CTP501 3.5 46.3 1.0
PB D:CTP501 3.7 50.9 1.0
PG D:CTP501 3.9 49.5 1.0
CB D:ASP281 4.1 41.6 1.0
O3A D:CTP501 4.1 43.1 1.0
O D:VAL279 4.2 36.2 1.0
O3B D:CTP501 4.3 51.0 1.0
O2G D:CTP501 4.3 51.2 1.0
O D:HOH614 4.4 48.8 1.0
O5' D:CTP501 4.4 40.5 1.0
NH1 C:ARG207 4.4 63.4 1.0
C5 D:CTP501 4.5 34.8 1.0
O1A D:CTP501 4.5 48.4 1.0
O D:HOH624 4.5 43.9 1.0
O D:HOH604 4.7 42.0 1.0
C6 D:CTP501 4.7 34.6 1.0
CA D:ASP281 4.9 41.4 1.0
N D:ASP281 4.9 42.9 1.0
O2B D:CTP501 5.0 49.9 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 11:04:54 2024

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