Chlorine in PDB 3kfy: Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr

Enzymatic activity of Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr

All present enzymatic activity of Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr:
1.5.1.3;

Protein crystallography data

The structure of Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr, PDB code: 3kfy was solved by E.J.Collins, A.L.Lee, M.J.Carroll, A.V.Gromova, K.R.Miller, S.F.Singleton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	23.63 / 2.08
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	34.230, 44.890, 98.010, 90.00, 90.00, 90.00
*R / R_free (%)*	19.4 / 24.3

Other elements in 3kfy:

The structure of Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr (pdb code 3kfy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr, PDB code: 3kfy:

Chlorine binding site 1 out of 1 in 3kfy

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Chlorine Binding Sites List in 3kfy

Chlorine binding site 1 out of 1 in the Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl1162 b:53.6 occ:1.00	CL25	A:JZM1162	0.0	53.6	1.0
	C25	A:JZM1162	1.7	56.0	1.0
	CE2	A:TYR100	2.5	10.1	1.0
	C26	A:JZM1162	2.6	57.2	1.0
	C24	A:JZM1162	2.8	56.9	1.0
	OH	A:TYR100	2.9	10.7	1.0
	CZ	A:TYR100	3.0	14.4	1.0
	CA	A:GLY96	3.4	10.9	1.0
	CD1	A:ILE14	3.4	24.4	1.0
	CD2	A:TYR100	3.5	9.1	1.0
	CA	A:GLY95	3.7	11.7	1.0
	C	A:GLY96	3.8	15.5	1.0
	C27	A:JZM1162	3.9	58.0	1.0
	O	A:ILE94	4.0	10.8	1.0
	C23	A:JZM1162	4.1	58.0	1.0
	N	A:GLY97	4.2	14.3	1.0
	CG1	A:ILE14	4.2	14.6	1.0
	CB	A:ILE14	4.3	14.8	1.0
	CE1	A:TYR100	4.3	9.1	1.0
	O	A:GLY96	4.4	13.7	1.0
	N	A:GLY96	4.4	11.6	1.0
	C	A:GLY95	4.6	13.6	1.0
	N	A:GLY95	4.6	11.6	1.0
	C22	A:JZM1162	4.6	58.8	1.0
	CG	A:TYR100	4.6	9.1	1.0
	C	A:ILE94	4.7	12.8	1.0
	CG2	A:ILE14	4.7	13.7	1.0
	CD1	A:TYR100	4.9	10.2	1.0

Reference:

E.J.Collins, A.L.Lee, M.J.Carroll, A.V.Gromova, K.R.Miller, S.F.Singleton. Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr To Be Published.

Page generated: Sat Jul 20 22:38:30 2024

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