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Zinc in PDB 3pii: Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide

Enzymatic activity of Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide

All present enzymatic activity of Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide:
1.1.1.1;

Protein crystallography data

The structure of Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide, PDB code: 3pii was solved by M.Dong, B.J.Bahnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.61 / 2.90
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 145.650, 145.650, 135.518, 90.00, 90.00, 120.00
R / Rfree (%) 20.6 / 28.6

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide (pdb code 3pii). 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 Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide, PDB code: 3pii:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Zinc binding site 1 out of 8 in 3pii

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Zinc binding site 1 out of 8 in the Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide


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 Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn340

b:50.8
occ:1.00
 SG A:CYS38 2.0 40.9 1.0
NE2 A:HIS61 2.0 32.1 1.0
SG A:CYS148 2.5 33.3 1.0
OE2 A:GLU62 2.5 34.5 1.0
CD2 A:HIS61 2.9 32.7 1.0
CE1 A:HIS61 3.1 32.8 1.0
CB A:CYS148 3.3 28.8 1.0
CB A:CYS38 3.3 41.5 1.0
CD A:GLU62 3.4 35.3 1.0
NH2 A:ARG331 3.6 51.4 1.0
CG A:GLU62 3.7 35.2 1.0
OA A:BMD600 3.8 28.5 1.0
NA A:BMD600 3.8 29.1 1.0
CG A:HIS61 4.1 33.4 1.0
ND1 A:HIS61 4.1 33.2 1.0
CA A:BMD600 4.2 28.9 1.0
CA A:CYS38 4.4 41.2 1.0
N A:CYS38 4.5 39.6 1.0
OE1 A:GLU62 4.6 34.1 1.0
CB A:THR40 4.6 44.0 1.0
CZ A:ARG331 4.6 51.0 1.0
CA A:CYS148 4.8 28.1 1.0
OD2 A:ASP41 4.8 46.2 1.0

Zinc binding site 2 out of 8 in 3pii

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Zinc binding site 2 out of 8 in the Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide


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 Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn341

b:32.0
occ:1.00
 SG A:CYS92 2.2 33.0 1.0
SG A:CYS98 2.2 35.4 1.0
SG A:CYS106 2.3 32.8 1.0
SG A:CYS95 2.3 33.0 1.0
CB A:CYS106 3.1 35.2 1.0
CB A:CYS95 3.3 35.2 1.0
CB A:CYS98 3.5 36.5 1.0
CB A:CYS92 3.5 33.6 1.0
N A:CYS92 3.6 33.4 1.0
N A:CYS95 3.8 36.3 1.0
N A:GLY93 3.9 34.9 1.0
CA A:CYS92 4.0 33.7 1.0
CA A:CYS106 4.0 35.6 1.0
N A:CYS98 4.0 36.7 1.0
CA A:CYS95 4.1 35.5 1.0
C A:CYS92 4.3 34.4 1.0
CA A:CYS98 4.3 36.9 1.0
N A:HIS94 4.4 37.2 1.0
CB A:ALA91 4.6 33.3 1.0
C A:CYS95 4.6 35.9 1.0
C A:ALA91 4.7 33.3 1.0
O A:CYS95 4.7 35.6 1.0
CA A:GLY93 4.8 35.8 1.0
C A:CYS106 4.8 37.1 1.0
CB A:TYR97 4.9 35.9 1.0
C A:HIS94 5.0 36.9 1.0

Zinc binding site 3 out of 8 in 3pii

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Zinc binding site 3 out of 8 in the Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide


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 Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn340

b:48.4
occ:1.00
 NE2 C:HIS61 2.0 32.0 1.0
SG C:CYS38 2.1 42.1 1.0
SG C:CYS148 2.1 33.4 1.0
OE2 C:GLU62 2.7 34.5 1.0
CE1 C:HIS61 2.9 33.0 1.0
CD2 C:HIS61 3.1 33.3 1.0
CB C:CYS38 3.1 41.5 1.0
CB C:CYS148 3.2 29.1 1.0
NH2 C:ARG331 3.6 51.8 1.0
CD C:GLU62 3.6 35.1 1.0
CG C:GLU62 3.7 35.5 1.0
ND1 C:HIS61 4.0 33.3 1.0
OA C:BMD700 4.0 29.7 1.0
CG C:HIS61 4.1 33.6 1.0
NA C:BMD700 4.2 30.3 1.0
CA C:CYS38 4.2 41.2 1.0
N C:CYS38 4.3 39.5 1.0
CA C:BMD700 4.5 30.1 1.0
CZ C:ARG331 4.5 51.8 1.0
CA C:CYS148 4.6 28.6 1.0
OD2 C:ASP41 4.7 46.1 1.0
OE1 C:GLU62 4.7 33.4 1.0
CB C:THR40 4.8 43.9 1.0
C C:CYS38 4.9 42.2 1.0
NH1 C:ARG331 5.0 51.0 1.0
C C:VAL37 5.0 38.2 1.0

Zinc binding site 4 out of 8 in 3pii

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Zinc binding site 4 out of 8 in the Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide


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 Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn341

b:32.9
occ:1.00
 SG C:CYS92 2.2 32.4 1.0
SG C:CYS106 2.2 33.1 1.0
SG C:CYS95 2.2 33.4 1.0
SG C:CYS98 2.3 34.3 1.0
CB C:CYS106 3.1 35.3 1.0
CB C:CYS95 3.3 35.8 1.0
CB C:CYS92 3.5 33.4 1.0
CB C:CYS98 3.6 36.3 1.0
N C:CYS92 3.7 33.4 1.0
N C:CYS95 3.8 36.6 1.0
N C:GLY93 4.0 34.8 1.0
CA C:CYS92 4.0 33.6 1.0
CA C:CYS106 4.0 35.7 1.0
CA C:CYS95 4.1 35.7 1.0
N C:CYS98 4.1 36.7 1.0
N C:HIS94 4.3 37.0 1.0
CA C:CYS98 4.4 36.8 1.0
C C:CYS92 4.4 34.3 1.0
C C:CYS95 4.7 36.2 1.0
C C:CYS106 4.7 36.9 1.0
C C:ALA91 4.8 33.2 1.0
CB C:ALA91 4.8 32.9 1.0
O C:CYS95 4.8 36.0 1.0
CA C:GLY93 4.9 35.4 1.0
C C:HIS94 4.9 37.2 1.0
CB C:TYR97 4.9 35.9 1.0

Zinc binding site 5 out of 8 in 3pii

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Zinc binding site 5 out of 8 in the Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide


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 Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn340

b:39.8
occ:1.00
 NE2 B:HIS61 2.2 31.3 1.0
SG B:CYS148 2.4 35.6 1.0
SG B:CYS38 2.4 44.2 1.0
OE2 B:GLU62 2.8 34.9 1.0
CE1 B:HIS61 3.0 32.9 1.0
CD2 B:HIS61 3.2 32.4 1.0
CB B:CYS148 3.2 28.4 1.0
CB B:CYS38 3.3 41.6 1.0
OA B:BMD500 3.3 40.2 1.0
CD B:GLU62 3.7 35.0 1.0
CG B:GLU62 4.1 34.5 1.0
ND1 B:HIS61 4.1 32.9 1.0
NH2 B:ARG331 4.1 53.4 1.0
CG B:HIS61 4.2 33.4 1.0
CA B:BMD500 4.3 39.6 1.0
CA B:CYS38 4.5 41.4 1.0
N B:CYS38 4.5 39.6 1.0
CA B:CYS148 4.7 27.8 1.0
OE1 B:GLU62 4.7 33.5 1.0
CB B:THR40 4.7 43.5 1.0
NH1 B:ARG331 4.8 52.6 1.0
CZ B:ARG331 4.8 53.2 1.0
NA B:BMD500 4.8 38.9 1.0

Zinc binding site 6 out of 8 in 3pii

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Zinc binding site 6 out of 8 in the Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide


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 Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn341

b:30.5
occ:1.00
 SG B:CYS106 2.1 34.4 1.0
SG B:CYS92 2.2 36.6 1.0
SG B:CYS98 2.3 33.0 1.0
SG B:CYS95 2.4 31.4 1.0
CB B:CYS106 3.2 35.4 1.0
CB B:CYS95 3.3 36.1 1.0
CB B:CYS98 3.5 35.7 1.0
CB B:CYS92 3.6 35.1 1.0
N B:CYS92 3.6 34.8 1.0
N B:GLY93 3.6 36.1 1.0
N B:CYS95 3.9 37.0 1.0
CA B:CYS92 4.0 35.3 1.0
CA B:CYS106 4.0 36.1 1.0
CA B:CYS95 4.1 36.4 1.0
C B:CYS92 4.3 35.9 1.0
N B:HIS94 4.3 37.6 1.0
N B:CYS98 4.3 36.2 1.0
CA B:CYS98 4.4 36.0 1.0
CB B:ALA91 4.5 33.2 1.0
C B:ALA91 4.6 34.5 1.0
CA B:GLY93 4.6 36.4 1.0
O B:CYS95 4.7 37.4 1.0
C B:CYS95 4.7 37.3 1.0
C B:CYS106 4.9 37.5 1.0
C B:HIS94 4.9 37.2 1.0
CA B:ALA91 4.9 33.6 1.0
C B:GLY93 4.9 37.1 1.0

Zinc binding site 7 out of 8 in 3pii

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Zinc binding site 7 out of 8 in the Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide


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 Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn340

b:43.1
occ:1.00
 SG D:CYS38 2.2 42.6 1.0
NE2 D:HIS61 2.2 31.3 1.0
SG D:CYS148 2.4 35.8 1.0
OE2 D:GLU62 2.8 34.8 1.0
CE1 D:HIS61 3.0 33.0 1.0
OA D:BMD400 3.1 37.2 1.0
CB D:CYS148 3.1 28.6 1.0
CD2 D:HIS61 3.1 31.7 1.0
CB D:CYS38 3.4 41.3 1.0
CD D:GLU62 3.8 34.6 1.0
NH2 D:ARG331 4.0 52.8 1.0
CG D:GLU62 4.1 34.2 1.0
ND1 D:HIS61 4.1 32.5 1.0
CG D:HIS61 4.2 33.1 1.0
CA D:BMD400 4.2 36.6 1.0
CA D:CYS38 4.5 41.2 1.0
N D:CYS38 4.5 39.8 1.0
CA D:CYS148 4.6 28.1 1.0
NA D:BMD400 4.7 36.1 1.0
CB D:THR40 4.8 43.8 1.0
OE1 D:GLU62 4.8 32.8 1.0
CZ D:ARG331 4.8 52.6 1.0
OD2 D:ASP41 5.0 47.5 1.0

Zinc binding site 8 out of 8 in 3pii

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Zinc binding site 8 out of 8 in the Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide


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 Mutant of Ht- Alcohol Dehydrogenase with Substrate Analogue Butyramide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn341

b:31.0
occ:1.00
 SG D:CYS106 2.1 33.9 1.0
SG D:CYS92 2.3 35.2 1.0
SG D:CYS95 2.4 31.6 1.0
SG D:CYS98 2.4 33.2 1.0
CB D:CYS106 3.2 35.3 1.0
CB D:CYS95 3.3 36.2 1.0
CB D:CYS98 3.5 36.3 1.0
CB D:CYS92 3.6 34.7 1.0
N D:CYS92 3.6 34.4 1.0
N D:GLY93 3.7 36.1 1.0
N D:CYS95 3.8 37.0 1.0
CA D:CYS106 3.9 36.0 1.0
CA D:CYS92 4.0 34.8 1.0
CA D:CYS95 4.1 36.2 1.0
N D:HIS94 4.2 37.4 1.0
C D:CYS92 4.3 35.7 1.0
N D:CYS98 4.3 36.8 1.0
CA D:CYS98 4.5 36.5 1.0
CB D:ALA91 4.5 32.7 1.0
CA D:GLY93 4.6 36.2 1.0
C D:ALA91 4.6 34.1 1.0
C D:CYS106 4.8 37.3 1.0
ND1 D:HIS108 4.8 47.4 1.0
C D:CYS95 4.8 36.9 1.0
N D:GLU107 4.9 38.7 1.0
C D:HIS94 4.9 37.3 1.0
C D:GLY93 4.9 36.9 1.0
O D:CYS95 4.9 36.9 1.0
CA D:ALA91 4.9 33.2 1.0

Reference:

M.Dong, B.J.Bahnson. Crystal Structure of Mutant of Ht- Alcohol Dehydrogenase To Be Published.
Page generated: Sat Oct 26 11:27:03 2024

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