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Chlorine in PDB 4kfj: Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3- Methoxy-5-(Isoquin-5-Yl)Phenyl]Prop-1-Yn-1-Yl}6-Ethylprimidine-2,4- Diamine

Enzymatic activity of Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3- Methoxy-5-(Isoquin-5-Yl)Phenyl]Prop-1-Yn-1-Yl}6-Ethylprimidine-2,4- Diamine

All present enzymatic activity of Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3- Methoxy-5-(Isoquin-5-Yl)Phenyl]Prop-1-Yn-1-Yl}6-Ethylprimidine-2,4- Diamine:
1.5.1.3;

Protein crystallography data

The structure of Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3- Methoxy-5-(Isoquin-5-Yl)Phenyl]Prop-1-Yn-1-Yl}6-Ethylprimidine-2,4- Diamine, PDB code: 4kfj was solved by K.M.Lamb, A.C.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.89 / 1.76
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 87.811, 94.075, 96.294, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 24.5

Other elements in 4kfj:

The structure of Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3- Methoxy-5-(Isoquin-5-Yl)Phenyl]Prop-1-Yn-1-Yl}6-Ethylprimidine-2,4- Diamine also contains other interesting chemical elements:

Magnesium (Mg) 5 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3- Methoxy-5-(Isoquin-5-Yl)Phenyl]Prop-1-Yn-1-Yl}6-Ethylprimidine-2,4- Diamine (pdb code 4kfj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3- Methoxy-5-(Isoquin-5-Yl)Phenyl]Prop-1-Yn-1-Yl}6-Ethylprimidine-2,4- Diamine, PDB code: 4kfj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4kfj

Go back to Chlorine Binding Sites List in 4kfj
Chlorine binding site 1 out of 2 in the Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3- Methoxy-5-(Isoquin-5-Yl)Phenyl]Prop-1-Yn-1-Yl}6-Ethylprimidine-2,4- Diamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3- Methoxy-5-(Isoquin-5-Yl)Phenyl]Prop-1-Yn-1-Yl}6-Ethylprimidine-2,4- Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl204

b:45.9
occ:1.00
O A:PHE179 2.6 7.2 1.0
O A:SER167 2.8 8.7 1.0
CE A:LYS178 2.9 45.3 1.0
CG A:LYS178 3.1 22.7 1.0
O A:HOH470 3.2 30.7 1.0
O A:HOH304 3.2 7.3 1.0
O A:HOH350 3.3 18.4 1.0
CA A:SER167 3.4 4.7 1.0
C A:SER167 3.4 10.2 1.0
CD A:LYS178 3.6 39.2 1.0
O A:LEU166 3.7 7.7 1.0
C A:PHE179 3.7 6.3 1.0
O A:HOH408 3.7 19.7 1.0
N A:PHE179 4.1 1.8 1.0
NZ A:LYS178 4.2 46.7 1.0
CB A:SER167 4.2 9.2 1.0
N A:SER167 4.4 3.3 1.0
CA A:PHE179 4.5 2.1 1.0
C A:LEU166 4.5 8.7 1.0
CB A:LYS178 4.5 9.8 1.0
N A:ASP168 4.6 4.0 1.0
OG A:SER167 4.7 14.9 1.0
N A:GLU180 4.7 3.7 1.0
C A:LYS178 4.7 5.8 1.0
O A:HOH312 4.8 10.4 1.0
O A:HOH321 4.8 11.8 1.0
CA A:GLU180 4.8 3.5 1.0
CB A:PHE179 4.9 6.0 1.0
CA A:LYS178 4.9 7.9 1.0

Chlorine binding site 2 out of 2 in 4kfj

Go back to Chlorine Binding Sites List in 4kfj
Chlorine binding site 2 out of 2 in the Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3- Methoxy-5-(Isoquin-5-Yl)Phenyl]Prop-1-Yn-1-Yl}6-Ethylprimidine-2,4- Diamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3- Methoxy-5-(Isoquin-5-Yl)Phenyl]Prop-1-Yn-1-Yl}6-Ethylprimidine-2,4- Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:58.6
occ:1.00
NE B:ARG28 2.7 26.5 0.6
CG B:ARG28 3.1 21.5 0.6
CD B:ARG28 3.3 30.8 0.6
CZ B:ARG28 3.4 25.5 0.6
NH2 B:ARG28 3.6 27.5 0.6
CB B:PRO26 3.7 12.4 1.0
CB B:ARG28 4.5 16.0 0.6
NH1 B:ARG28 4.5 23.3 0.6
CG B:PRO26 4.5 18.5 1.0
CB B:ARG28 4.7 15.8 0.4
CA B:ARG28 4.9 13.1 0.6
CA B:ARG28 4.9 13.1 0.4

Reference:

K.M.Lamb, N.G-Dayanandan, D.L.Wright, A.C.Anderson. Elucidating Features That Drive the Design of Selective Antifolates Using Crystal Structures of Human Dihydrofolate Reductase. Biochemistry V. 52 7318 2013.
ISSN: ISSN 0006-2960
PubMed: 24053334
DOI: 10.1021/BI400852H
Page generated: Sat Dec 12 10:50:20 2020

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