Fluorine in PDB 1xha: Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants

Enzymatic activity of Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants

All present enzymatic activity of Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants:
2.7.1.37;

Protein crystallography data

The structure of Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants, PDB code: 1xha was solved by C.B.Breitenlechner, W.-G.Friebe, E.Brunet, G.Werner, K.Graul, U.Thomas, K.-P.Kuenkele, W.Schaefer, M.Gassel, D.Bossemeyer, R.Huber, R.A.Engh, B.Masjost, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	15.00 / 2.46
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	49.842, 79.572, 117.329, 90.00, 90.00, 90.00
*R / R_free (%)*	22 / 27.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants (pdb code 1xha). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants, PDB code: 1xha:

Fluorine binding site 1 out of 1 in 1xha

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Fluorine Binding Sites List in 1xha

Fluorine binding site 1 out of 1 in the Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1001 b:36.3 occ:1.00	F89	A:R681001	0.0	36.3	1.0
	C76	A:R681001	1.3	35.9	1.0
	C71	A:R681001	2.3	35.9	1.0
	C75	A:R681001	2.4	37.3	1.0
	N96	A:R681001	2.7	41.1	1.0
	C61	A:R681001	2.7	35.7	1.0
	C91	A:R681001	2.9	39.4	1.0
	O62	A:R681001	3.1	35.6	1.0
	OG	A:SER53	3.1	36.6	1.0
	N	A:SER53	3.1	37.2	1.0
	CB	A:SER53	3.2	36.7	1.0
	C98	A:R681001	3.3	38.1	1.0
	C54	A:R681001	3.5	36.8	1.0
	C72	A:R681001	3.6	36.5	1.0
	C74	A:R681001	3.6	35.9	1.0
	C92	A:R681001	3.7	39.2	1.0
	CA	A:SER53	3.7	37.0	1.0
	O	A:HOH1031	3.7	25.4	1.0
	C55	A:R681001	3.8	36.0	1.0
	C95	A:R681001	4.0	41.7	1.0
	C73	A:R681001	4.1	35.2	1.0
	C	A:GLY52	4.1	37.2	1.0
	CE2	A:PHE54	4.2	40.9	1.0
	CD2	A:PHE54	4.3	39.3	1.0
	CA	A:GLY52	4.4	37.1	1.0
	N	A:PHE54	4.4	36.3	1.0
	C94	A:R681001	4.6	41.5	1.0
	C	A:SER53	4.6	36.7	1.0
	C53	A:R681001	4.6	34.8	1.0
	CZ	A:PHE54	4.7	41.6	1.0
	O82	A:R681001	4.7	36.5	1.0
	C93	A:R681001	4.7	41.4	1.0
	C97	A:R681001	4.8	39.2	1.0
	CG	A:PHE54	4.8	38.7	1.0
	OE1	A:GLU84	4.9	54.3	1.0
	C56	A:R681001	5.0	35.7	1.0

Reference:

C.B.Breitenlechner, W.-G.Friebe, E.Brunet, G.Werner, K.Graul, U.Thomas, K.-P.Kuenkele, W.Schaefer, M.Gassel, D.Bossemeyer, R.Huber, R.A.Engh, B.Masjost. Design and Crystal Structures of Protein Kinase B-Selective Inhibitors in Complex with Protein Kinase A and Mutants J.Med.Chem. V. 48 163 2005.
ISSN: ISSN 0022-2623
PubMed: 15634010
DOI: 10.1021/JM049701N

Page generated: Wed Jul 31 13:18:14 2024

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