Chlorine in PDB 3ksw: Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide)

Enzymatic activity of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide)

All present enzymatic activity of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide):
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide), PDB code: 3ksw was solved by G.I.Lepesheva, T.Y.Hargrove, S.Anderson, Z.Wawrzak, M.R.Waterman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	28.57 / 3.05
*Space group*	P 3₁ 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	66.468, 66.468, 234.281, 90.00, 90.00, 120.00
*R / R_free (%)*	24.5 / 29.2

Other elements in 3ksw:

Iron

(Fe)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide) (pdb code 3ksw). 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 Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide), PDB code: 3ksw:

Chlorine binding site 1 out of 1 in 3ksw

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Chlorine Binding Sites List in 3ksw

Chlorine binding site 1 out of 1 in the Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with An Inhibitor Vnf ((4-(4- Chlorophenyl)-N-[2-(1H-Imidazol-1-Yl)-1-Phenylethyl]Benzamide) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl490 b:0.5 occ:1.00	CLAB	A:VNF490	0.0	0.5	1.0
	CAW	A:VNF490	1.7	0.8	1.0
	CAI	A:VNF490	2.7	0.7	1.0
	CAJ	A:VNF490	2.7	0.4	1.0
	CD2	A:LEU127	3.2	27.5	1.0
	CB	A:ALA115	3.6	30.9	1.0
	CG	A:LEU127	4.0	27.2	1.0
	CAM	A:VNF490	4.0	0.1	1.0
	CAN	A:VNF490	4.0	0.2	1.0
	N	A:LEU127	4.2	27.2	1.0
	NE2	A:GLN126	4.2	29.2	1.0
	CB	A:GLN126	4.3	28.9	1.0
	SD	A:MET284	4.3	23.9	1.0
	CA	A:LEU127	4.4	26.9	1.0
	CAY	A:VNF490	4.5	0.1	1.0
	C	A:GLN126	4.6	28.0	1.0
	CE	A:MET284	4.7	25.3	1.0
	CG	A:MET123	4.7	34.4	1.0
	O	A:MET123	4.7	32.7	1.0
	CB	A:LEU127	4.8	26.7	1.0
	CA	A:ALA115	4.8	31.4	1.0
	O	A:GLN126	5.0	27.8	1.0

Reference:

G.I.Lepesheva, T.Y.Hargrove, S.Anderson, Y.Kleshchenko, V.Furtak, Z.Wawrzak, F.Villalta, M.R.Waterman. Structural Insights Into Inhibition of Sterol 14{Alpha}-Demethylase in the Human Pathogen Trypanosoma Cruzi. J.Biol.Chem. V. 285 25582 2010.
ISSN: ISSN 0021-9258
PubMed: 20530488
DOI: 10.1074/JBC.M110.133215

Page generated: Fri Jul 11 07:05:05 2025

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