Strontium in PDB 4kbn: Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3-(3,5- Pyrimidine)]-Phenyl-Prop-1-Yn-1-Yl}-6-Ethyl-Pyrimidine-2,4DIAMINE

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

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

Protein crystallography data

The structure of Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3-(3,5- Pyrimidine)]-Phenyl-Prop-1-Yn-1-Yl}-6-Ethyl-Pyrimidine-2,4DIAMINE, PDB code: 4kbn 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)*	48.00 / 1.84
*Space group*	C 2 2 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	87.669, 93.784, 95.991, 90.00, 90.00, 90.00
*R / R_free (%)*	22.7 / 27.7

Other elements in 4kbn:

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

Magnesium	(Mg)	9 atoms
Chlorine	(Cl)	8 atoms

Strontium Binding Sites:

The binding sites of Strontium atom in the Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3-(3,5- Pyrimidine)]-Phenyl-Prop-1-Yn-1-Yl}-6-Ethyl-Pyrimidine-2,4DIAMINE (pdb code 4kbn). This binding sites where shown within 5.0 Angstroms radius around Strontium atom.
In total only one binding site of Strontium was determined in the Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3-(3,5- Pyrimidine)]-Phenyl-Prop-1-Yn-1-Yl}-6-Ethyl-Pyrimidine-2,4DIAMINE, PDB code: 4kbn:

Strontium binding site 1 out of 1 in 4kbn

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Strontium Binding Sites List in 4kbn

Strontium binding site 1 out of 1 in the Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3-(3,5- Pyrimidine)]-Phenyl-Prop-1-Yn-1-Yl}-6-Ethyl-Pyrimidine-2,4DIAMINE

Mono view

Stereo pair view

A full contact list of Strontium with other atoms in the Sr binding site number 1 of Human Dihydrofolate Reductase Complexed with Nadph and 5-{3-[3-(3,5- Pyrimidine)]-Phenyl-Prop-1-Yn-1-Yl}-6-Ethyl-Pyrimidine-2,4DIAMINE within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Sr201 b:86.7 occ:0.11	OE2	A:GLU171	2.5	43.7	1.0
	N	B:SER3	2.8	43.1	1.0
	N	B:GLY2	2.9	59.8	1.0
	CB	B:SER3	2.9	40.0	1.0
	CG2	B:VAL1	2.9	46.7	1.0
	CG1	B:VAL1	3.1	52.7	1.0
	CB	B:VAL1	3.2	70.4	1.0
	CA	B:VAL1	3.3	64.1	1.0
	CA	B:SER3	3.4	32.9	1.0
	C	B:VAL1	3.4	65.4	1.0
	C	B:GLY2	3.5	47.9	1.0
	CD	A:GLU171	3.5	36.2	1.0
	CL	B:CL205	3.5	61.9	1.0
	CA	A:GLY174	3.6	29.0	1.0
	CA	B:GLY2	3.8	55.8	1.0
	O	B:SER3	3.9	35.0	1.0
	O	A:GLY174	3.9	27.6	1.0
	C	B:SER3	4.0	34.0	1.0
	O	B:HOH308	4.0	30.9	1.0
	OG	B:SER3	4.0	41.6	1.0
	OE1	A:GLU171	4.0	39.6	1.0
	C	A:GLY174	4.1	31.9	1.0
	O	B:GLY2	4.3	42.4	1.0
	O	B:VAL1	4.4	71.4	1.0
	CG	A:GLU171	4.6	29.4	1.0
	CL	A:CL204	4.7	43.8	1.0
	N	B:VAL1	4.7	57.0	1.0
	N	A:GLY174	4.7	21.9	1.0

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 Oct 11 05:37:14 2024

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