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Zinc in PDB 1u3t: Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution

Enzymatic activity of Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution

All present enzymatic activity of Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution:
1.1.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution, PDB code: 1u3t was solved by B.J.Gibbons, T.D.Hurley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.49
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.000, 71.470, 92.790, 90.00, 102.84, 90.00
R / Rfree (%) 20.2 / 23.2

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution (pdb code 1u3t). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution, PDB code: 1u3t:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 1u3t

Go back to Zinc Binding Sites List in 1u3t
Zinc binding site 1 out of 4 in the Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution


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 Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn375

b:24.5
occ:1.00
 SG A:CYS103 2.2 24.1 1.0
SG A:CYS100 2.3 24.4 1.0
SG A:CYS97 2.3 27.4 1.0
SG A:CYS111 2.3 24.9 1.0
CB A:CYS111 3.2 24.3 1.0
CB A:CYS103 3.3 24.6 1.0
CB A:CYS97 3.4 24.2 1.0
CB A:CYS100 3.5 26.4 1.0
N A:CYS97 3.5 21.8 1.0
CA A:CYS111 3.7 23.4 1.0
N A:GLY98 3.8 24.9 1.0
CA A:CYS97 3.9 23.3 1.0
N A:CYS100 3.9 29.6 1.0
N A:LEU112 4.0 27.4 1.0
N A:CYS103 4.2 23.0 1.0
CA A:CYS100 4.2 27.4 1.0
C A:CYS97 4.2 24.3 1.0
CA A:CYS103 4.3 26.5 1.0
C A:CYS111 4.3 25.6 1.0
C A:GLN96 4.4 22.1 1.0
N A:LYS99 4.5 29.2 1.0
CA A:GLN96 4.7 22.5 1.0
CA A:GLY98 4.8 26.2 1.0
O A:CYS100 4.9 27.2 1.0
C A:CYS100 4.9 27.4 1.0
N A:LYS113 4.9 30.6 1.0

Zinc binding site 2 out of 4 in 1u3t

Go back to Zinc Binding Sites List in 1u3t
Zinc binding site 2 out of 4 in the Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution


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 Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn376

b:21.0
occ:1.00
 NE2 A:HIS67 2.1 22.4 1.0
SG A:CYS174 2.2 21.7 1.0
SG A:CYS46 2.3 20.1 1.0
O3 A:CCB1378 2.5 28.0 1.0
C2 A:CCB1378 2.7 26.4 1.0
CD2 A:HIS67 3.0 20.8 1.0
CB A:CYS46 3.2 20.4 1.0
CE1 A:HIS67 3.2 22.6 1.0
C5N A:NAD1377 3.4 19.2 1.0
CB A:CYS174 3.5 20.7 1.0
OG1 A:THR48 3.9 23.4 1.0
N1 A:CCB1378 4.0 26.5 1.0
C6N A:NAD1377 4.0 20.4 1.0
CB A:THR48 4.2 20.3 1.0
C4N A:NAD1377 4.2 17.5 1.0
CG A:HIS67 4.2 20.0 1.0
ND1 A:HIS67 4.3 21.5 1.0
CA A:CYS46 4.7 20.2 1.0
C6 A:CCB1378 4.7 26.5 1.0
NH2 A:ARG369 4.7 14.5 1.0
CA A:CYS174 4.8 22.1 1.0
OE2 A:GLU68 4.9 23.4 1.0
N A:GLY175 4.9 22.4 1.0
C5 A:CCB1378 5.0 25.5 1.0

Zinc binding site 3 out of 4 in 1u3t

Go back to Zinc Binding Sites List in 1u3t
Zinc binding site 3 out of 4 in the Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution


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 Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn375

b:26.6
occ:1.00
 SG B:CYS111 2.2 26.4 1.0
SG B:CYS103 2.3 27.3 1.0
SG B:CYS97 2.3 28.8 1.0
SG B:CYS100 2.4 32.1 1.0
CB B:CYS100 2.7 31.7 1.0
CB B:CYS111 3.2 22.6 1.0
CB B:CYS97 3.3 25.6 1.0
CB B:CYS103 3.5 27.5 1.0
N B:CYS97 3.6 25.3 1.0
CA B:CYS111 3.7 21.8 1.0
CA B:CYS100 3.8 30.8 1.0
N B:LEU112 3.8 23.4 1.0
N B:CYS100 3.8 32.5 1.0
CA B:CYS97 3.9 26.0 1.0
N B:GLY98 4.0 27.6 1.0
C B:CYS111 4.2 22.4 1.0
N B:CYS103 4.4 26.3 1.0
C B:CYS97 4.4 27.2 1.0
CA B:CYS103 4.5 27.2 1.0
CG B:LYS113 4.5 32.0 1.0
C B:GLN96 4.6 23.3 1.0
N B:LYS113 4.7 23.6 1.0
N B:LYS99 4.7 32.2 1.0
CA B:GLN96 4.9 21.5 1.0
CA B:LEU112 4.9 25.6 1.0
C B:CYS100 5.0 28.7 1.0
N B:CYS111 5.0 20.3 1.0

Zinc binding site 4 out of 4 in 1u3t

Go back to Zinc Binding Sites List in 1u3t
Zinc binding site 4 out of 4 in the Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution


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 Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn376

b:19.5
occ:1.00
 NE2 B:HIS67 2.1 17.3 1.0
O3 B:CCB2378 2.2 16.6 1.0
SG B:CYS174 2.3 20.4 1.0
SG B:CYS46 2.4 19.9 1.0
C2 B:CCB2378 2.6 14.5 1.0
CD2 B:HIS67 3.1 15.3 1.0
CE1 B:HIS67 3.1 19.8 1.0
CB B:CYS46 3.2 20.4 1.0
CB B:CYS174 3.5 16.3 1.0
C5N B:NAD2377 3.6 18.9 1.0
N1 B:CCB2378 3.9 18.8 1.0
OG1 B:THR48 4.0 13.5 1.0
CB B:THR48 4.0 15.8 1.0
C6N B:NAD2377 4.1 17.7 1.0
CG B:HIS67 4.2 17.6 1.0
ND1 B:HIS67 4.2 18.4 1.0
C4N B:NAD2377 4.3 14.9 1.0
C6 B:CCB2378 4.7 21.0 1.0
CA B:CYS46 4.7 19.8 1.0
NH2 B:ARG369 4.7 16.8 1.0
CG2 B:THR48 4.8 15.2 1.0
C5 B:CCB2378 4.8 19.4 1.0
CA B:CYS174 4.9 18.1 1.0
OE2 B:GLU68 4.9 17.4 1.0
N B:THR48 5.0 17.2 1.0
N B:GLY175 5.0 16.2 1.0

Reference:

B.J.Gibbons, T.D.Hurley. Structure of Three Class I Human Alcohol Dehydrogenases Complexed with Isoenzyme Specific Formamide Inhibitors Biochemistry V. 43 12555 2004.
ISSN: ISSN 0006-2960
PubMed: 15449945
DOI: 10.1021/BI0489107
Page generated: Wed Oct 16 19:25:55 2024

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