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Calcium in PDB 8ow5: Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 5-Methoxy-1H-Indole-2-Carboxylic Acid

Enzymatic activity of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 5-Methoxy-1H-Indole-2-Carboxylic Acid

All present enzymatic activity of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 5-Methoxy-1H-Indole-2-Carboxylic 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 5-Methoxy-1H-Indole-2-Carboxylic Acid, PDB code: 8ow5 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) 68.31 / 2.84
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.734, 77.478, 144.804, 90, 90, 90
R / Rfree (%) 21.8 / 29.5

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 5-Methoxy-1H-Indole-2-Carboxylic Acid (pdb code 8ow5). 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 5-Methoxy-1H-Indole-2-Carboxylic Acid, PDB code: 8ow5:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 8ow5

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Calcium binding site 1 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 5-Methoxy-1H-Indole-2-Carboxylic 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 5-Methoxy-1H-Indole-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca502

b:63.6
occ:1.00
 O2B A:CTP501 2.1 60.6 1.0
OD2 A:ASP281 2.5 68.0 1.0
O1A A:CTP501 2.5 61.6 1.0
OD1 A:ASP281 2.6 63.7 1.0
O1G A:CTP501 2.7 66.3 1.0
CG A:ASP281 2.9 65.0 1.0
PB A:CTP501 3.4 59.5 1.0
PA A:CTP501 3.8 59.4 1.0
PG A:CTP501 3.8 66.5 1.0
NZ B:LYS291 3.9 67.4 1.0
NH1 B:ARG207 3.9 63.3 1.0
O A:VAL279 4.0 60.3 1.0
O3A A:CTP501 4.0 62.2 1.0
O3B A:CTP501 4.0 66.0 1.0
CB A:ASP281 4.4 64.2 1.0
CE B:LYS294 4.4 78.5 1.0
O2G A:CTP501 4.4 68.8 1.0
NZ B:LYS294 4.5 79.4 1.0
C5 A:CTP501 4.5 54.5 1.0
C6 A:CTP501 4.6 54.3 1.0
O1B A:CTP501 4.6 60.3 1.0
O2A A:CTP501 4.7 66.1 1.0
O5' A:CTP501 4.8 59.7 1.0

Calcium binding site 2 out of 4 in 8ow5

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Calcium binding site 2 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 5-Methoxy-1H-Indole-2-Carboxylic 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 5-Methoxy-1H-Indole-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca503

b:69.8
occ:1.00
 OD2 B:ASP281 2.1 64.4 1.0
O1B B:CTP502 2.2 68.2 1.0
OD1 B:ASP281 2.5 65.7 1.0
CG B:ASP281 2.6 66.0 1.0
O2A B:CTP502 3.0 73.6 1.0
NH2 A:ARG207 3.5 70.6 1.0
PB B:CTP502 3.7 71.4 1.0
ND2 B:ASN211 4.0 53.0 1.0
O3G B:CTP502 4.0 69.9 1.0
O B:VAL279 4.1 58.4 1.0
CB B:ASP281 4.1 65.8 1.0
PA B:CTP502 4.2 79.1 1.0
O3A B:CTP502 4.3 78.1 1.0
CZ A:ARG207 4.4 69.8 1.0
NZ A:LYS291 4.5 76.1 1.0
NE A:ARG207 4.5 65.8 1.0
CE A:LYS291 4.5 70.7 1.0
N B:ASP281 4.6 61.1 1.0
O2B B:CTP502 4.6 69.5 1.0
O3B B:CTP502 4.7 74.6 1.0
O2G B:CTP502 4.7 78.8 1.0
PG B:CTP502 4.7 72.0 1.0
CA B:ASP281 4.9 62.4 1.0

Calcium binding site 3 out of 4 in 8ow5

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Calcium binding site 3 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 5-Methoxy-1H-Indole-2-Carboxylic 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 5-Methoxy-1H-Indole-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca502

b:59.5
occ:1.00
 O1A C:CTP501 2.0 55.5 1.0
O3G C:CTP501 2.1 59.3 1.0
O2B C:CTP501 2.5 53.7 1.0
OD1 C:ASP281 2.7 57.5 1.0
OD2 C:ASP281 2.8 58.0 1.0
CG C:ASP281 3.1 57.9 1.0
PA C:CTP501 3.5 57.0 1.0
PG C:CTP501 3.5 59.6 1.0
PB C:CTP501 3.6 51.7 1.0
O3A C:CTP501 4.0 54.0 1.0
O3B C:CTP501 4.0 56.9 1.0
O2G C:CTP501 4.1 56.9 1.0
O5' C:CTP501 4.2 55.2 1.0
NH1 D:ARG207 4.3 64.8 1.0
O2A C:CTP501 4.5 56.0 1.0
O1G C:CTP501 4.6 67.3 1.0
C5 C:CTP501 4.6 53.9 1.0
O C:VAL279 4.6 54.9 1.0
C6 C:CTP501 4.6 51.9 1.0
CB C:ASP281 4.6 61.4 1.0
NH2 D:ARG207 4.8 69.9 1.0
CD D:LYS294 4.8 63.6 1.0
O1B C:CTP501 5.0 58.7 1.0

Calcium binding site 4 out of 4 in 8ow5

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Calcium binding site 4 out of 4 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 5-Methoxy-1H-Indole-2-Carboxylic 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 5-Methoxy-1H-Indole-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca502

b:67.5
occ:1.00
 O1B D:CTP501 1.9 68.9 1.0
O1A D:CTP501 2.2 66.3 1.0
OD1 D:ASP281 2.9 62.6 1.0
OD2 D:ASP281 3.1 65.8 1.0
PB D:CTP501 3.4 69.4 1.0
CG D:ASP281 3.4 66.7 1.0
O2G D:CTP501 3.4 70.4 1.0
PA D:CTP501 3.5 67.0 1.0
O3A D:CTP501 4.0 64.7 1.0
O1G D:CTP501 4.0 70.0 1.0
PG D:CTP501 4.0 69.2 1.0
O3B D:CTP501 4.1 73.9 1.0
NH2 C:ARG207 4.3 72.0 1.0
O2B D:CTP501 4.4 63.6 1.0
O D:VAL279 4.4 57.1 1.0
O2A D:CTP501 4.5 70.2 1.0
O5' D:CTP501 4.6 65.8 1.0
CB D:ASP281 4.9 68.6 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 11:02:58 2024

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