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Calcium in PDB 1jxz: Structure of the H90Q Mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase Complexed with 4-Hydroxybenzoyl-Coenzyme A (Product)

Enzymatic activity of Structure of the H90Q Mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase Complexed with 4-Hydroxybenzoyl-Coenzyme A (Product)

All present enzymatic activity of Structure of the H90Q Mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase Complexed with 4-Hydroxybenzoyl-Coenzyme A (Product):
3.8.1.6;

Protein crystallography data

The structure of Structure of the H90Q Mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase Complexed with 4-Hydroxybenzoyl-Coenzyme A (Product), PDB code: 1jxz was solved by J.B.Thoden, W.Zhang, Y.Wei, L.Luo, K.L.Taylor, G.Yang, D.Dunaway-Mariano, M.M.Benning, H.M.Holden, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.90
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 108.100, 102.700, 90.700, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / n/a

Calcium Binding Sites:

The binding sites of Calcium atom in the Structure of the H90Q Mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase Complexed with 4-Hydroxybenzoyl-Coenzyme A (Product) (pdb code 1jxz). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Structure of the H90Q Mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase Complexed with 4-Hydroxybenzoyl-Coenzyme A (Product), PDB code: 1jxz:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 1jxz

Go back to Calcium Binding Sites List in 1jxz
Calcium binding site 1 out of 3 in the Structure of the H90Q Mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase Complexed with 4-Hydroxybenzoyl-Coenzyme A (Product)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of the H90Q Mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase Complexed with 4-Hydroxybenzoyl-Coenzyme A (Product) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca270

b:11.3
occ:1.00
 O A:ALA205 2.6 10.4 1.0
OG1 A:THR207 2.7 10.9 1.0
NE2 A:GLN210 2.7 4.3 1.0
O A:GLY49 2.8 10.8 1.0
O A:ALA203 2.9 14.3 1.0
O A:LEU202 2.9 14.9 1.0
C A:ALA203 3.5 11.5 1.0
N A:THR207 3.6 6.5 1.0
C A:GLY49 3.6 15.6 1.0
CD A:GLN210 3.6 12.5 1.0
CA A:THR207 3.7 11.2 1.0
C A:ALA205 3.7 10.3 1.0
CA A:ALA203 3.7 5.4 1.0
CB A:THR207 3.7 9.3 1.0
CA A:GLY49 3.8 6.9 1.0
OE1 A:GLN210 3.9 16.8 1.0
C A:LEU202 3.9 10.4 1.0
O A:HOH296 4.1 14.9 1.0
C A:PRO206 4.2 9.7 1.0
N A:ALA205 4.2 3.4 1.0
N A:ALA203 4.3 8.7 1.0
CA A:ALA205 4.5 9.8 1.0
N A:ALA204 4.5 11.2 1.0
CG A:PRO102 4.5 7.5 1.0
CG2 A:THR207 4.5 9.6 1.0
N A:PRO206 4.6 10.4 1.0
CD A:PRO102 4.6 11.3 1.0
C A:ALA204 4.7 21.2 1.0
CA A:PRO206 4.7 13.9 1.0
N A:ALA50 4.8 8.5 1.0
O A:PRO206 4.8 9.5 1.0
CB A:ALA205 4.8 13.0 1.0
CG A:GLN210 4.8 10.2 1.0
O A:HOH349 5.0 14.9 1.0

Calcium binding site 2 out of 3 in 1jxz

Go back to Calcium Binding Sites List in 1jxz
Calcium binding site 2 out of 3 in the Structure of the H90Q Mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase Complexed with 4-Hydroxybenzoyl-Coenzyme A (Product)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of the H90Q Mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase Complexed with 4-Hydroxybenzoyl-Coenzyme A (Product) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca270

b:13.4
occ:1.00
 O B:ALA205 2.5 14.7 1.0
OE1 B:GLN210 2.6 8.6 1.0
O B:LEU202 2.8 13.5 1.0
O B:GLY49 2.8 7.1 1.0
OG1 B:THR207 2.8 15.4 1.0
O B:ALA203 2.8 14.7 1.0
C B:ALA203 3.3 12.9 1.0
CD B:GLN210 3.5 12.1 1.0
C B:ALA205 3.6 15.7 1.0
N B:THR207 3.6 13.5 1.0
CA B:ALA203 3.6 8.8 1.0
C B:GLY49 3.6 18.9 1.0
CA B:THR207 3.7 9.1 1.0
CB B:THR207 3.8 13.7 1.0
NE2 B:GLN210 3.8 12.1 1.0
C B:LEU202 3.8 16.0 1.0
CA B:GLY49 3.9 9.4 1.0
N B:ALA205 4.1 6.3 1.0
O B:HOH295 4.1 13.6 1.0
N B:ALA203 4.2 9.6 1.0
C B:PRO206 4.2 12.3 1.0
CA B:ALA205 4.3 9.0 1.0
N B:ALA204 4.3 10.7 1.0
CG2 B:THR207 4.4 15.7 1.0
CG B:PRO102 4.4 8.3 1.0
C B:ALA204 4.5 16.6 1.0
N B:PRO206 4.5 15.0 1.0
CD B:PRO102 4.6 7.1 1.0
CB B:ALA205 4.7 8.9 1.0
N B:ALA50 4.7 10.7 1.0
CA B:PRO206 4.7 16.8 1.0
CG B:GLN210 4.8 2.4 1.0
O B:PRO206 4.8 13.7 1.0
O B:HOH284 4.9 13.2 1.0
CB B:ALA203 4.9 3.7 1.0
O B:HOH496 4.9 39.6 1.0
CA B:ALA204 4.9 11.2 1.0
O B:ALA204 5.0 16.9 1.0

Calcium binding site 3 out of 3 in 1jxz

Go back to Calcium Binding Sites List in 1jxz
Calcium binding site 3 out of 3 in the Structure of the H90Q Mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase Complexed with 4-Hydroxybenzoyl-Coenzyme A (Product)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Structure of the H90Q Mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase Complexed with 4-Hydroxybenzoyl-Coenzyme A (Product) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca270

b:23.8
occ:1.00
 OE1 C:GLN210 2.6 17.4 1.0
O C:ALA205 2.6 19.9 1.0
O C:LEU202 2.7 23.7 1.0
O C:GLY49 2.7 22.3 1.0
OG1 C:THR207 2.7 25.4 1.0
O C:ALA203 2.8 22.0 1.0
C C:ALA203 3.3 17.7 1.0
C C:GLY49 3.5 19.6 1.0
CD C:GLN210 3.5 10.9 1.0
CA C:ALA203 3.6 20.8 1.0
CA C:GLY49 3.7 24.9 1.0
C C:ALA205 3.7 10.5 1.0
N C:THR207 3.7 27.4 1.0
CA C:THR207 3.8 16.2 1.0
C C:LEU202 3.8 13.3 1.0
CB C:THR207 3.8 22.4 1.0
NE2 C:GLN210 3.9 15.3 1.0
O C:HOH354 4.0 20.6 1.0
N C:ALA205 4.2 25.4 1.0
N C:ALA203 4.2 14.7 1.0
C C:PRO206 4.3 31.1 1.0
N C:ALA204 4.3 16.8 1.0
CG C:PRO102 4.3 14.0 1.0
CG2 C:THR207 4.4 20.3 1.0
CA C:ALA205 4.4 16.2 1.0
C C:ALA204 4.5 30.4 1.0
CD C:PRO102 4.6 7.6 1.0
N C:PRO206 4.7 20.8 1.0
N C:ALA50 4.7 15.1 1.0
CB C:ALA205 4.8 15.1 1.0
O C:PRO206 4.8 23.9 1.0
CG C:GLN210 4.8 11.0 1.0
O C:HOH327 4.8 38.1 1.0
O C:ALA204 4.9 33.3 1.0
CA C:PRO206 4.9 25.7 1.0
O C:HOH363 4.9 28.5 1.0
CA C:ALA204 4.9 18.9 1.0
CB C:ALA203 4.9 18.9 1.0

Reference:

W.Zhang, Y.Wei, L.Luo, K.L.Taylor, G.Yang, D.Dunaway-Mariano, M.M.Benning, H.M.Holden. Histidine 90 Function in 4-Chlorobenzoyl-Coenzyme A Dehalogenase Catalysis Biochemistry V. 40 13474 2001.
ISSN: ISSN 0006-2960
PubMed: 11695894
DOI: 10.1021/BI0114426
Page generated: Mon Jul 7 16:16:31 2025

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