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Zinc in PDB 4oaq: Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330

Enzymatic activity of Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330

All present enzymatic activity of Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330:
1.1.1.195;

Protein crystallography data

The structure of Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330, PDB code: 4oaq was solved by N.Aggrawal, P.K.Mandal, N.Gautham, A.Chadha, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.97 / 1.86
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.724, 99.896, 116.662, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 24.9

Other elements in 4oaq:

The structure of Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330 also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330 (pdb code 4oaq). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330, PDB code: 4oaq:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 4oaq

Go back to Zinc Binding Sites List in 4oaq
Zinc binding site 1 out of 3 in the Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn403

b:17.8
occ:1.00
 SG A:CYS105 2.3 14.8 1.0
SG A:CYS108 2.3 17.0 1.0
SG A:CYS102 2.3 15.3 1.0
SG A:CYS116 2.4 16.8 1.0
CB A:CYS105 3.4 22.1 1.0
CB A:CYS116 3.4 17.7 1.0
CB A:CYS108 3.4 20.1 1.0
CB A:CYS102 3.5 16.2 1.0
N A:CYS102 3.5 12.0 1.0
O A:HOH665 3.8 30.3 1.0
N A:CYS105 3.9 19.8 1.0
CA A:CYS102 3.9 14.7 1.0
N A:ARG103 4.0 16.9 1.0
O A:HOH502 4.1 15.9 1.0
CA A:CYS105 4.2 22.5 1.0
CA A:CYS116 4.2 16.4 1.0
N A:CYS108 4.2 20.3 1.0
C A:CYS102 4.3 13.6 1.0
N A:SER104 4.3 24.0 1.0
CA A:CYS108 4.3 16.8 1.0
CB A:SER101 4.5 18.8 1.0
C A:SER101 4.6 15.6 1.0
C A:SER104 4.7 23.9 1.0
C A:CYS105 4.8 21.5 1.0
OG A:SER101 4.8 17.8 1.0
O A:CYS105 4.8 21.0 1.0
CA A:ARG103 4.9 20.6 1.0

Zinc binding site 2 out of 3 in 4oaq

Go back to Zinc Binding Sites List in 4oaq
Zinc binding site 2 out of 3 in the Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn404

b:56.7
occ:1.00
 S1 A:DTT402 2.4 65.5 1.0
C1 A:DTT402 3.2 38.1 1.0
OG A:SER50 3.3 13.1 1.0
CE1 A:HIS71 3.5 16.5 1.0
O A:HOH638 3.6 28.2 1.0
CB A:SER50 3.7 13.4 1.0
C4N A:NDP401 4.1 16.6 1.0
O A:HOH591 4.1 21.4 1.0
C5N A:NDP401 4.3 17.1 1.0
C3N A:NDP401 4.3 16.6 1.0
ND1 A:HIS71 4.4 16.5 1.0
CB A:ALA97 4.4 11.5 1.0
C2 A:DTT402 4.4 42.0 1.0
NE2 A:HIS71 4.4 15.9 1.0
CH2 A:TRP59 4.5 20.4 1.0
CZ3 A:TRP59 4.7 22.4 1.0
O2 A:DTT402 4.7 41.4 1.0
C6N A:NDP401 4.7 19.0 1.0
C2N A:NDP401 4.7 17.3 1.0
O7N A:NDP401 4.8 15.7 1.0
C7N A:NDP401 4.8 19.2 1.0
N1N A:NDP401 4.9 17.3 1.0
O A:HOH594 4.9 20.5 1.0
CD1 A:LEU283 5.0 20.8 1.0

Zinc binding site 3 out of 3 in 4oaq

Go back to Zinc Binding Sites List in 4oaq
Zinc binding site 3 out of 3 in the Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of the R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn403

b:19.5
occ:0.90
 SG B:CYS102 2.3 27.4 1.0
SG B:CYS116 2.3 22.9 1.0
SG B:CYS105 2.4 26.6 1.0
SG B:CYS108 2.5 22.8 1.0
CB B:CYS116 3.3 24.1 1.0
CB B:CYS102 3.3 26.3 1.0
CB B:CYS105 3.4 29.8 1.0
CB B:CYS108 3.6 23.6 1.0
N B:CYS102 3.6 22.6 1.0
CA B:CYS102 3.9 24.6 1.0
N B:CYS105 4.0 31.2 1.0
N B:ARG103 4.0 24.6 1.0
CA B:CYS116 4.0 21.1 1.0
O B:HOH581 4.2 18.5 1.0
N B:CYS108 4.2 29.2 1.0
CA B:CYS105 4.3 31.1 1.0
C B:CYS102 4.3 25.4 1.0
N B:SER104 4.4 28.8 1.0
CA B:CYS108 4.5 28.5 1.0
OG B:SER101 4.7 19.6 1.0
CB B:SER101 4.7 18.8 1.0
C B:SER101 4.7 21.1 1.0
C B:SER104 4.7 32.0 1.0
N B:LYS117 4.8 23.8 1.0
C B:CYS116 4.8 21.8 1.0
C B:CYS105 4.9 30.4 1.0
O B:CYS105 4.9 29.1 1.0
CA B:ARG103 5.0 26.6 1.0

Reference:

N.Aggrawal, P.K.Mandal, N.Gautham, A.Chadha. Insights Into the Stereoselectivity of R-Specific Carbonyl Reductase From Candida Parapsilosis Atcc 7330: Biochemical Characterization and Crystal Structure Studies To Be Published.
Page generated: Sun Oct 27 03:37:04 2024

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