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Zinc in PDB 3wnq: Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone

Enzymatic activity of Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone

All present enzymatic activity of Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone:
1.1.1.1;

Protein crystallography data

The structure of Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone, PDB code: 3wnq was solved by S.S.Wang, Y.Nie, Y.Xu, R.Z.Zhang, C.H.Huang, H.C.Chan, R.T.Guo, T.P.Ko, R.Xiao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.329, 93.028, 242.353, 90.00, 90.00, 90.00
R / Rfree (%) 23 / 28.8

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone (pdb code 3wnq). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 8 binding sites of Zinc where determined in the Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone, PDB code: 3wnq:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Zinc binding site 1 out of 8 in 3wnq

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Zinc binding site 1 out of 8 in the Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone


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 (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn501

b:75.0
occ:1.00
 OE2 A:GLU66 1.8 73.8 1.0
SG A:CYS44 2.1 75.5 1.0
NE2 A:HIS65 2.2 71.1 1.0
OD2 A:ASP154 2.4 72.7 1.0
CD A:GLU66 2.9 73.6 1.0
CD2 A:HIS65 3.0 71.8 1.0
CG A:ASP154 3.0 71.7 1.0
CB A:CYS44 3.2 77.1 1.0
CB A:ASP154 3.3 70.2 1.0
CE1 A:HIS65 3.4 71.8 1.0
CG A:GLU66 3.5 72.2 1.0
OE1 A:GLU66 3.9 74.5 1.0
OD1 A:ASP154 4.0 74.4 1.0
NH1 A:ARG331 4.1 0.2 1.0
CG A:HIS65 4.2 72.4 1.0
CA A:CYS44 4.3 78.6 1.0
ND1 A:HIS65 4.4 72.8 1.0
CB A:SER46 4.4 76.0 1.0
NH2 A:ARG331 4.5 0.6 1.0
N A:CYS44 4.5 78.3 1.0
OG A:SER46 4.7 73.7 1.0
CZ A:ARG331 4.7 0.4 1.0
CA A:ASP154 4.9 68.5 1.0
OAB A:HXT500 4.9 85.1 1.0
C A:CYS44 4.9 79.4 1.0
CB A:GLU66 5.0 71.7 1.0

Zinc binding site 2 out of 8 in 3wnq

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Zinc binding site 2 out of 8 in the Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone


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 (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn502

b:68.1
occ:1.00
 SG A:CYS98 2.2 62.7 1.0
SG A:CYS109 2.3 55.9 1.0
SG A:CYS101 2.3 70.7 1.0
SG A:CYS95 2.4 56.8 1.0
CB A:CYS109 3.3 59.9 1.0
CB A:CYS98 3.3 64.9 1.0
CB A:CYS95 3.4 62.0 1.0
CB A:CYS101 3.5 69.1 1.0
N A:CYS98 3.6 64.5 1.0
N A:CYS95 3.7 64.6 1.0
N A:GLY96 3.9 63.2 1.0
CA A:CYS95 3.9 63.3 1.0
CA A:CYS98 4.0 65.0 1.0
N A:CYS101 4.0 70.2 1.0
CA A:CYS109 4.1 60.4 1.0
C A:CYS95 4.2 62.8 1.0
N A:GLY97 4.3 64.9 1.0
CA A:CYS101 4.3 69.6 1.0
C A:CYS98 4.6 65.9 1.0
O A:CYS98 4.6 66.3 1.0
ND2 A:ASN111 4.7 67.4 1.0
CB A:ASN111 4.7 65.4 1.0
C A:GLY97 4.7 65.2 1.0
C A:GLY94 4.7 64.8 1.0
CA A:GLY96 4.8 64.2 1.0
CG A:ASN111 4.9 66.7 1.0
C A:CYS109 4.9 61.3 1.0

Zinc binding site 3 out of 8 in 3wnq

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Zinc binding site 3 out of 8 in the Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone


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 (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn501

b:81.5
occ:1.00
 NE2 B:HIS65 1.9 78.1 1.0
OE2 B:GLU66 2.0 61.7 1.0
SG B:CYS44 2.2 85.0 1.0
OD2 B:ASP154 2.3 67.0 1.0
CD2 B:HIS65 2.7 78.5 1.0
CD B:GLU66 3.0 63.5 1.0
CG B:ASP154 3.0 66.7 1.0
CE1 B:HIS65 3.1 79.6 1.0
CB B:ASP154 3.4 66.2 1.0
CB B:CYS44 3.4 85.2 1.0
CG B:GLU66 3.4 65.1 1.0
CG B:HIS65 3.9 78.7 1.0
OD1 B:ASP154 4.0 67.8 1.0
ND1 B:HIS65 4.1 79.8 1.0
OE1 B:GLU66 4.1 62.3 1.0
CB B:SER46 4.2 91.2 1.0
NH1 B:ARG331 4.3 0.5 1.0
O B:HOH616 4.4 37.0 1.0
OG B:SER46 4.5 92.7 1.0
CA B:CYS44 4.6 84.7 1.0
N B:CYS44 4.7 81.8 1.0
NH2 B:ARG331 4.8 0.4 1.0
OAB B:HXT500 4.8 88.7 1.0
OAA B:HXT500 4.9 89.5 1.0
CA B:ASP154 4.9 64.8 1.0
CB B:GLU66 5.0 68.1 1.0
CZ B:ARG331 5.0 0.1 1.0

Zinc binding site 4 out of 8 in 3wnq

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Zinc binding site 4 out of 8 in the Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn502

b:68.8
occ:1.00
 SG B:CYS109 2.1 65.8 1.0
SG B:CYS98 2.3 64.0 1.0
SG B:CYS95 2.3 63.9 1.0
SG B:CYS101 2.4 66.3 1.0
CB B:CYS109 3.3 64.9 1.0
CB B:CYS95 3.3 64.2 1.0
CB B:CYS98 3.4 66.6 1.0
N B:CYS95 3.6 65.2 1.0
CB B:CYS101 3.6 67.2 1.0
N B:CYS98 3.7 67.4 1.0
CA B:CYS95 3.8 66.0 1.0
N B:GLY96 3.9 68.2 1.0
CA B:CYS109 4.1 65.3 1.0
CA B:CYS98 4.1 66.0 1.0
N B:CYS101 4.1 65.2 1.0
C B:CYS95 4.2 66.8 1.0
N B:GLY97 4.4 71.0 1.0
CA B:CYS101 4.5 66.7 1.0
CB B:ASN111 4.6 68.9 1.0
ND2 B:ASN111 4.7 69.8 1.0
C B:GLY94 4.7 64.1 1.0
C B:CYS98 4.7 65.5 1.0
O B:CYS98 4.8 65.2 1.0
C B:CYS109 4.8 65.2 1.0
C B:GLY97 4.9 69.5 1.0
CG B:ASN111 4.9 69.4 1.0
CA B:GLY96 4.9 70.2 1.0

Zinc binding site 5 out of 8 in 3wnq

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Zinc binding site 5 out of 8 in the Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn501

b:94.1
occ:1.00
 OE2 C:GLU66 2.0 79.8 1.0
SG C:CYS44 2.1 91.6 1.0
NE2 C:HIS65 2.1 83.8 1.0
OD2 C:ASP154 2.5 75.2 1.0
CD2 C:HIS65 2.8 83.4 1.0
CD C:GLU66 3.1 78.4 1.0
CG C:ASP154 3.2 74.9 1.0
CE1 C:HIS65 3.2 84.4 1.0
CB C:CYS44 3.3 93.0 1.0
CB C:ASP154 3.5 73.3 1.0
CG C:GLU66 3.6 77.3 1.0
CG C:HIS65 4.1 83.4 1.0
OD1 C:ASP154 4.1 76.4 1.0
CB C:SER46 4.1 95.5 1.0
ND1 C:HIS65 4.2 83.3 1.0
OE1 C:GLU66 4.2 78.2 1.0
NH1 C:ARG331 4.3 0.2 1.0
OG C:SER46 4.3 94.2 1.0
CA C:CYS44 4.4 92.3 1.0
N C:CYS44 4.6 91.1 1.0
NH2 C:ARG331 4.7 0.4 1.0
OAB C:HXT500 4.8 85.9 1.0
CZ C:ARG331 4.9 0.1 1.0
C C:CYS44 4.9 93.0 1.0
OAA C:HXT500 5.0 83.8 1.0

Zinc binding site 6 out of 8 in 3wnq

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Zinc binding site 6 out of 8 in the Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn502

b:75.7
occ:1.00
 SG C:CYS109 2.1 64.6 1.0
SG C:CYS98 2.2 74.4 1.0
SG C:CYS95 2.3 59.2 1.0
SG C:CYS101 2.5 69.4 1.0
CB C:CYS95 3.2 63.5 1.0
CB C:CYS98 3.3 72.1 1.0
CB C:CYS109 3.3 67.4 1.0
N C:CYS95 3.6 66.4 1.0
CB C:CYS101 3.7 70.9 1.0
N C:CYS98 3.7 73.3 1.0
CA C:CYS95 3.8 66.4 1.0
N C:GLY96 4.0 69.4 1.0
CA C:CYS98 4.1 72.5 1.0
CA C:CYS109 4.1 68.2 1.0
C C:CYS95 4.2 68.0 1.0
N C:CYS101 4.3 70.9 1.0
CB C:ASN111 4.4 73.8 1.0
N C:GLY97 4.4 73.7 1.0
ND2 C:ASN111 4.6 74.5 1.0
CA C:CYS101 4.6 71.5 1.0
C C:GLY94 4.7 66.5 1.0
CG C:ASN111 4.7 74.6 1.0
C C:CYS98 4.7 72.6 1.0
O C:CYS98 4.8 72.5 1.0
C C:CYS109 4.8 69.4 1.0
C C:GLY97 4.8 72.9 1.0
N C:ASN111 4.9 74.2 1.0
CA C:GLY96 5.0 72.0 1.0
N C:LYS110 5.0 71.8 1.0

Zinc binding site 7 out of 8 in 3wnq

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Zinc binding site 7 out of 8 in the Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 7 of Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn501

b:0.7
occ:1.00
 OE2 D:GLU66 2.0 82.3 1.0
SG D:CYS44 2.1 0.5 1.0
NE2 D:HIS65 2.2 94.0 1.0
OD2 D:ASP154 2.3 82.5 1.0
CD2 D:HIS65 2.9 93.3 1.0
CG D:ASP154 3.0 79.9 1.0
CD D:GLU66 3.1 84.0 1.0
CB D:CYS44 3.3 0.7 1.0
CE1 D:HIS65 3.3 94.3 1.0
CB D:ASP154 3.4 77.8 1.0
CG D:GLU66 3.6 84.1 1.0
OD1 D:ASP154 4.0 81.3 1.0
CB D:SER46 4.1 0.3 1.0
CG D:HIS65 4.2 93.0 1.0
OE1 D:GLU66 4.2 84.0 1.0
NH1 D:ARG331 4.2 0.7 1.0
OG D:SER46 4.2 0.8 1.0
ND1 D:HIS65 4.3 93.0 1.0
CA D:CYS44 4.4 0.3 1.0
NH2 D:ARG331 4.6 0.6 1.0
N D:CYS44 4.6 0.7 1.0
OAB D:HXT500 4.7 0.9 1.0
CZ D:ARG331 4.8 0.9 1.0
OAA D:HXT500 4.9 0.9 1.0
CA D:ASP154 4.9 75.7 1.0
C D:CYS44 4.9 0.1 1.0

Zinc binding site 8 out of 8 in 3wnq

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Zinc binding site 8 out of 8 in the Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 8 of Crystal Structure of (R)-Carbonyl Reductase H49A Mutant From Candida Parapsilosis in Complex with 2-Hydroxyacetophenone within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn502

b:80.8
occ:1.00
 SG D:CYS109 2.1 78.2 1.0
SG D:CYS98 2.2 76.4 1.0
SG D:CYS101 2.3 74.5 1.0
SG D:CYS95 2.4 78.3 1.0
CB D:CYS109 3.3 75.5 1.0
CB D:CYS95 3.3 78.0 1.0
CB D:CYS98 3.4 76.8 1.0
CB D:CYS101 3.6 72.5 1.0
N D:CYS95 3.6 78.5 1.0
N D:CYS98 3.7 77.0 1.0
CA D:CYS95 3.8 78.4 1.0
N D:GLY96 3.9 79.2 1.0
N D:CYS101 4.0 72.1 1.0
CA D:CYS98 4.1 75.7 1.0
CA D:CYS109 4.1 75.0 1.0
C D:CYS95 4.2 78.8 1.0
N D:GLY97 4.3 78.5 1.0
CA D:CYS101 4.4 72.4 1.0
CB D:ASN111 4.6 83.0 1.0
C D:GLY94 4.6 79.1 1.0
C D:CYS98 4.7 75.2 1.0
ND2 D:ASN111 4.7 86.2 1.0
O D:CYS98 4.7 75.9 1.0
C D:GLY97 4.8 78.4 1.0
C D:CYS109 4.9 75.2 1.0
CA D:GLY96 4.9 79.0 1.0
CG D:ASN111 4.9 84.6 1.0

Reference:

S.S.Wang, Y.Nie, Y.Xu, R.Z.Zhang, T.P.Ko, C.H.Huang, H.C.Chan, R.T.Guo, R.Xiao. Unconserved Substrate-Binding Sites Direct the Stereoselectivity of Medium-Chain Alcohol Dehydrogenase Chem.Commun.(Camb.) V. 50 7770 2014.
ISSN: ISSN 1359-7345
PubMed: 24834985
DOI: 10.1039/C4CC01752H
Page generated: Sat Oct 26 18:08:56 2024

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