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Zinc in PDB 4bhi: Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-(1,1,1,2-Tetramethylhydrazin-1-Ium-2-Yl)Propanoate

Enzymatic activity of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-(1,1,1,2-Tetramethylhydrazin-1-Ium-2-Yl)Propanoate

All present enzymatic activity of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-(1,1,1,2-Tetramethylhydrazin-1-Ium-2-Yl)Propanoate:
1.14.11.1;

Protein crystallography data

The structure of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-(1,1,1,2-Tetramethylhydrazin-1-Ium-2-Yl)Propanoate, PDB code: 4bhi was solved by K.Tars, J.Leitans, A.Kazaks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.96 / 2.15
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 107.240, 107.240, 205.040, 90.00, 90.00, 120.00
R / Rfree (%) 16.115 / 22.492

Zinc Binding Sites:

The binding sites of Zinc atom in the Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-(1,1,1,2-Tetramethylhydrazin-1-Ium-2-Yl)Propanoate (pdb code 4bhi). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-(1,1,1,2-Tetramethylhydrazin-1-Ium-2-Yl)Propanoate, PDB code: 4bhi:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4bhi

Go back to Zinc Binding Sites List in 4bhi
Zinc binding site 1 out of 2 in the Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-(1,1,1,2-Tetramethylhydrazin-1-Ium-2-Yl)Propanoate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-(1,1,1,2-Tetramethylhydrazin-1-Ium-2-Yl)Propanoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn402

b:21.9
occ:1.00
 O1 A:OGA400 2.1 29.5 1.0
OD1 A:ASP204 2.1 18.6 1.0
NE2 A:HIS202 2.2 19.4 1.0
NE2 A:HIS347 2.2 20.5 1.0
O2' A:OGA400 2.2 28.2 1.0
C1 A:OGA400 2.7 33.9 1.0
C2 A:OGA400 2.8 31.1 1.0
CE1 A:HIS347 3.0 20.6 1.0
CE1 A:HIS202 3.1 19.9 1.0
CD2 A:HIS347 3.2 20.1 1.0
CG A:ASP204 3.2 17.6 1.0
CD2 A:HIS202 3.2 20.4 1.0
OD2 A:ASP204 3.5 18.6 1.0
O2 A:OGA400 3.9 35.2 1.0
N1 A:OGA400 4.0 28.4 1.0
ND1 A:HIS347 4.1 21.2 1.0
CG A:HIS347 4.2 21.0 1.0
ND1 A:HIS202 4.2 19.7 1.0
O A:HOH2268 4.3 44.5 1.0
CG A:HIS202 4.3 18.7 1.0
NE2 A:GLN215 4.4 25.5 1.0
OE1 A:GLN215 4.4 29.8 1.0
C3 A:RUJ401 4.5 26.7 1.0
CB A:ASP204 4.5 17.7 1.0
CD A:GLN215 4.8 27.4 1.0
C4 A:OGA400 4.8 28.1 1.0
C6 A:RUJ401 4.9 26.3 1.0
CA A:ASP204 4.9 17.5 1.0
N A:ASP204 4.9 19.1 1.0
CD1 A:LEU199 5.0 23.4 1.0

Zinc binding site 2 out of 2 in 4bhi

Go back to Zinc Binding Sites List in 4bhi
Zinc binding site 2 out of 2 in the Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-(1,1,1,2-Tetramethylhydrazin-1-Ium-2-Yl)Propanoate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-(1,1,1,2-Tetramethylhydrazin-1-Ium-2-Yl)Propanoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn403

b:25.9
occ:1.00
 NE2 A:HIS82 2.2 21.6 1.0
SG A:CYS38 2.3 22.9 1.0
SG A:CYS40 2.4 28.6 1.0
SG A:CYS43 2.4 22.5 1.0
CE1 A:HIS82 2.9 21.4 1.0
CB A:CYS38 3.2 23.0 1.0
CB A:CYS40 3.3 26.9 1.0
CB A:CYS43 3.3 23.3 1.0
CD2 A:HIS82 3.3 21.9 1.0
N A:CYS40 4.1 24.9 1.0
ND1 A:HIS82 4.1 21.1 1.0
NH1 A:ARG35 4.1 21.0 1.0
N A:CYS43 4.1 23.5 1.0
CA A:CYS40 4.2 24.9 1.0
CG A:HIS82 4.4 21.3 1.0
O A:TYR83 4.4 26.5 1.0
CA A:CYS43 4.4 23.9 1.0
OG A:SER84 4.4 22.3 1.0
CA A:CYS38 4.5 22.6 1.0
C A:CYS38 4.5 23.6 1.0
O A:CYS38 4.6 24.8 1.0
C A:CYS40 4.6 26.6 1.0
O A:CYS40 4.6 24.3 1.0
CZ A:ARG35 4.7 20.5 1.0
NH2 A:ARG35 4.7 21.3 1.0
CB A:ASP42 4.7 26.8 1.0
O A:HOH2022 4.7 38.9 1.0

Reference:

K.Tars, J.Leitans, A.Kazaks, D.Zelencova, E.Liepinsh, J.Kuka, M.Makrecka, D.Lola, V.Andrianovs, D.Gustina, S.Grinberga, E.Liepinsh, I.Kalvinsh, M.Dambrova, E.Loza, O.Pugovics. Targeting Carnitine Biosynthesis: Discovery of New Inhibitors Against Gamma-Butyrobetaine Hydroxylase. J.Med.Chem. V. 57 2213 2014.
ISSN: ISSN 0022-2623
PubMed: 24571165
DOI: 10.1021/JM401603E
Page generated: Sat Oct 26 19:47:30 2024

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