Calcium in PDB 6aw9: 2.55A Resolution Structure of Sah Bound Catechol O-Methyltransferase (Comt) L136M From Nannospalax Galili

The structure of 2.55A Resolution Structure of Sah Bound Catechol O-Methyltransferase (Comt) L136M From Nannospalax Galili, PDB code: 6aw9 was solved by S.Lovell, N.Mehzabeen, K.P.Battaile, Y.Deng, R.P.Hanzlik, I.Shams, J.Moskovitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.58 / 2.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.297, 102.410, 125.588, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 25.9

The binding sites of Calcium atom in the 2.55A Resolution Structure of Sah Bound Catechol O-Methyltransferase (Comt) L136M From Nannospalax Galili (pdb code 6aw9). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the 2.55A Resolution Structure of Sah Bound Catechol O-Methyltransferase (Comt) L136M From Nannospalax Galili, PDB code: 6aw9:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the 2.55A Resolution Structure of Sah Bound Catechol O-Methyltransferase (Comt) L136M From Nannospalax Galili


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of 2.55A Resolution Structure of Sah Bound Catechol O-Methyltransferase (Comt) L136M From Nannospalax Galili within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:58.0 occ:1.00 OD1 A:ASP140 2.4 52.7 1.0 OD2 A:ASP168 2.4 57.7 1.0 OD1 A:ASN169 2.4 55.2 1.0 OD2 A:ASP140 2.8 56.6 1.0 O A:HOH416 2.8 46.1 1.0 CG A:ASP140 2.9 50.9 1.0 CG A:ASN169 3.5 55.9 1.0 CG A:ASP168 3.5 56.5 1.0 ND2 A:ASN169 3.9 55.4 1.0 CB A:ASP168 4.2 51.8 1.0 NZ A:LYS143 4.3 49.3 1.0 OD1 A:ASP168 4.4 58.6 1.0 CB A:ASP140 4.4 38.1 1.0 CG1 A:VAL42 4.5 53.3 1.0 O A:MET40 4.6 63.5 1.0 NZ A:LYS46 4.6 61.6 1.0 O A:ASP140 4.7 46.1 1.0 CB A:ASN169 4.8 54.4 1.0 O A:SAH302 4.9 46.4 1.0 CE A:MET200 4.9 82.8 1.0 CA A:VAL42 5.0 50.2 1.0

Calcium binding site 2 out of 3 in the 2.55A Resolution Structure of Sah Bound Catechol O-Methyltransferase (Comt) L136M From Nannospalax Galili


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of 2.55A Resolution Structure of Sah Bound Catechol O-Methyltransferase (Comt) L136M From Nannospalax Galili within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca301 b:53.0 occ:1.00 OD1 B:ASP140 2.5 46.4 1.0 OD2 B:ASP140 2.6 43.5 1.0 OD2 B:ASP168 2.6 55.2 1.0 OD1 B:ASN169 2.6 41.8 1.0 O B:HOH412 2.8 48.6 1.0 CG B:ASP140 2.9 40.8 1.0 CG B:ASN169 3.6 58.3 1.0 CG B:ASP168 3.7 50.1 1.0 ND2 B:ASN169 3.8 55.7 1.0 O B:MET40 4.0 52.3 1.0 O B:SAH302 4.1 49.2 1.0 NZ B:LYS143 4.3 42.9 1.0 CA B:VAL42 4.4 57.8 1.0 CB B:ASP140 4.4 41.0 1.0 CB B:ASP168 4.5 51.4 1.0 CB B:VAL42 4.6 49.3 1.0 OD1 B:ASP168 4.6 48.6 1.0 N B:VAL42 4.6 54.2 1.0 CB B:SAH302 4.6 45.3 1.0 CG2 B:VAL42 4.7 45.2 1.0 CG B:SAH302 4.8 47.0 1.0 N B:SAH302 4.9 50.9 1.0 C B:ASN41 4.9 55.6 1.0 O B:ASP140 4.9 43.7 1.0 CB B:ASN169 5.0 55.9 1.0 C B:SAH302 5.0 52.6 1.0

Calcium binding site 3 out of 3 in the 2.55A Resolution Structure of Sah Bound Catechol O-Methyltransferase (Comt) L136M From Nannospalax Galili


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of 2.55A Resolution Structure of Sah Bound Catechol O-Methyltransferase (Comt) L136M From Nannospalax Galili within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca301 b:83.2 occ:1.00 O C:HOH401 2.5 72.9 1.0 OE2 C:GLU198 2.6 86.0 1.0 OD1 C:ASP140 2.6 80.7 1.0 OD1 C:ASN169 2.6 78.7 1.0 OD2 C:ASP168 2.6 78.2 1.0 OD2 C:ASP140 3.1 92.8 1.0 CG C:ASP140 3.2 81.0 1.0 CG C:ASN169 3.7 79.9 1.0 CD C:GLU198 3.7 93.9 1.0 CG C:ASP168 3.8 77.8 1.0 ND2 C:ASN169 4.0 78.3 1.0 NZ C:LYS143 4.2 68.6 1.0 O C:MET40 4.2 94.6 1.0 OE1 C:GLU198 4.5 95.5 1.0 CG C:GLU198 4.5 98.3 1.0 OXT C:SAH302 4.6 92.9 1.0 CB C:ASP168 4.6 71.4 1.0 CA C:VAL42 4.7 92.3 1.0 CB C:ASP140 4.7 81.7 1.0 OD1 C:ASP168 4.8 73.6 1.0 O C:ASP140 4.8 71.5 1.0 CG2 C:VAL42 4.8 89.9 1.0 CB C:VAL42 4.9 86.5 1.0 CB C:SAH302 4.9 84.4 1.0 N C:VAL42 4.9 94.3 1.0 CG C:SAH302 4.9 85.2 1.0

Y.Deng, S.Lovell, N.Mehzabeen, K.P.Battaile, R.P.Hanzlik, I.Shams, J.Moskovitz. Crystal Structure of the Catechol-O-Methyl Transferase (Comt) Enzyme of the Subterranean Mole Rat (Spalax) and the Effect of L136M Substitution To Be Published.