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 / R_free (%)*	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

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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

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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: Fri Jul 11 17:44:23 2025

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