Chlorine in PDB 4m5i: The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase

Enzymatic activity of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase

All present enzymatic activity of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase:
2.7.6.3;

Protein crystallography data

The structure of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase, PDB code: 4m5i was solved by M.Yun, D.Hoagland, G.Kumar, B.Waddell, C.O.Rock, R.E.Lee, S.W.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	34.66 / 1.08
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	35.918, 58.147, 38.443, 90.00, 115.63, 90.00
*R / R_free (%)*	15.2 / 16.7

Other elements in 4m5i:

The structure of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase (pdb code 4m5i). 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 The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase, PDB code: 4m5i:

Chlorine binding site 1 out of 1 in 4m5i

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Chlorine Binding Sites List in 4m5i

Chlorine binding site 1 out of 1 in the The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl206 b:29.2 occ:1.00	O	A:HOH391	2.5	24.2	1.0
	N	A:ALA65	2.9	9.2	1.0
	O	A:HOH375	3.3	18.7	1.0
	CG	A:GLU68	3.3	17.6	1.0
	CB	A:GLU68	3.5	12.2	1.0
	CA	A:LEU64	3.6	9.0	1.0
	CB	A:ALA65	3.6	10.9	1.0
	C	A:LEU64	3.7	9.2	1.0
	CD2	A:LEU64	3.8	10.9	1.0
	CA	A:ALA65	3.9	9.8	1.0
	CB	A:LEU64	4.1	9.1	1.0
	O	A:HOH312	4.2	9.4	1.0
	CD	A:GLU68	4.4	22.6	1.0
	O	A:SER63	4.6	11.8	1.0
	CG	A:LEU64	4.6	9.8	1.0
	O	A:ALA65	4.7	8.8	1.0
	OE1	A:GLU68	4.8	24.9	1.0
	N	A:LEU64	4.8	9.2	1.0
	C	A:ALA65	4.8	9.1	1.0
	OE2	A:GLU30	4.9	18.4	1.0
	O	A:LEU64	4.9	9.7	1.0
	OE1	A:GLU30	5.0	17.8	1.0

Reference:

M.K.Yun, D.Hoagland, G.Kumar, M.B.Waddell, C.O.Rock, R.E.Lee, S.W.White. The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase. Bioorg.Med.Chem. V. 22 2157 2014.
ISSN: ISSN 0968-0896
PubMed: 24613625
DOI: 10.1016/J.BMC.2014.02.022

Page generated: Sun Jul 21 19:34:47 2024

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