Chlorine in PDB 4jec: Joint Neutron and X-Ray Structure of Per-Deuterated Hiv-1 Protease in Complex with Clinical Inhibitor Amprenavir

Enzymatic activity of Joint Neutron and X-Ray Structure of Per-Deuterated Hiv-1 Protease in Complex with Clinical Inhibitor Amprenavir

All present enzymatic activity of Joint Neutron and X-Ray Structure of Per-Deuterated Hiv-1 Protease in Complex with Clinical Inhibitor Amprenavir:
3.4.23.16;

Protein crystallography data

The structure of Joint Neutron and X-Ray Structure of Per-Deuterated Hiv-1 Protease in Complex with Clinical Inhibitor Amprenavir, PDB code: 4jec was solved by A.Y.Kovalevsky, I.T.Weber, P.Langan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	N/A / 2.01
*Space group*	P 2₁ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	59.186, 87.431, 46.405, 90.00, 90.00, 90.00
*R / R_free (%)*	24.4 / 26.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Joint Neutron and X-Ray Structure of Per-Deuterated Hiv-1 Protease in Complex with Clinical Inhibitor Amprenavir (pdb code 4jec). 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 Joint Neutron and X-Ray Structure of Per-Deuterated Hiv-1 Protease in Complex with Clinical Inhibitor Amprenavir, PDB code: 4jec:

Chlorine binding site 1 out of 1 in 4jec

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Chlorine Binding Sites List in 4jec

Chlorine binding site 1 out of 1 in the Joint Neutron and X-Ray Structure of Per-Deuterated Hiv-1 Protease in Complex with Clinical Inhibitor Amprenavir

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Joint Neutron and X-Ray Structure of Per-Deuterated Hiv-1 Protease in Complex with Clinical Inhibitor Amprenavir within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl601 b:44.9 occ:1.00	HE1	A:TRP6	2.3	27.0	0.3
	DE1	A:TRP6	2.3	27.0	0.7
	D2	B:DOD507	2.6	27.3	1.0
	DZ2	A:TRP6	3.1	26.7	0.6
	HZ2	A:TRP6	3.1	26.7	0.4
	NE1	A:TRP6	3.2	28.7	1.0
	O	B:DOD507	3.4	27.6	1.0
	DG22	A:THR4	3.6	26.4	0.8
	HG22	A:THR4	3.6	26.4	0.2
	CZ2	A:TRP6	3.9	26.3	1.0
	CE2	A:TRP6	3.9	25.2	1.0
	D1	B:DOD507	3.9	27.6	1.0
	D1	A:DOD702	4.0	31.0	1.0
	HB	A:THR4	4.2	25.3	0.5
	DB	A:THR4	4.2	25.3	0.5
	CD1	A:TRP6	4.3	24.5	1.0
	CG2	A:THR4	4.5	26.2	1.0
	DG21	A:THR4	4.6	26.4	1.0
	HD1	A:TRP6	4.6	25.1	1.0
	DA3	B:GLY194	4.8	26.2	1.0
	O	A:DOD702	4.9	30.0	1.0
	CB	A:THR4	4.9	25.2	1.0

Reference:

I.T.Weber, M.J.Waltman, M.Mustyakimov, M.P.Blakeley, D.A.Keen, A.K.Ghosh, P.Langan, A.Y.Kovalevsky. Joint X-Ray/Neutron Crystallographic Study of Hiv-1 Protease with Clinical Inhibitor Amprenavir: Insights For Drug Design. J.Med.Chem. V. 56 5631 2013.
ISSN: ISSN 0022-2623
PubMed: 23772563
DOI: 10.1021/JM400684F

Page generated: Sun Jul 21 17:24:19 2024

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