Chlorine in PDB 6tx6: Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with Nicotinamide

Enzymatic activity of Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with Nicotinamide

All present enzymatic activity of Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with Nicotinamide:
5.2.1.8;

Protein crystallography data

The structure of Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with Nicotinamide, PDB code: 6tx6 was solved by D.Fiegen, S.W.Draxler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	33.97 / 0.98
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	42.407, 54.372, 56.738, 90.00, 90.00, 90.00
*R / R_free (%)*	11.1 / 12.1

Other elements in 6tx6:

The structure of Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with Nicotinamide also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with Nicotinamide (pdb code 6tx6). 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 Human FKBP51 FK1 Domain A19T Mutant in Complex with Nicotinamide, PDB code: 6tx6:

Chlorine binding site 1 out of 1 in 6tx6

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Chlorine Binding Sites List in 6tx6

Chlorine binding site 1 out of 1 in the Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with Nicotinamide

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 Human FKBP51 FK1 Domain A19T Mutant in Complex with Nicotinamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl201 b:41.4 occ:1.00	H	A:ALA14	2.0	10.8	1.0
	N	A:ALA14	2.8	9.0	1.0
	HA3	A:GLY13	3.0	12.8	1.0
	HB3	A:ALA14	3.2	11.9	1.0
	HB2	A:ALA14	3.4	11.9	1.0
	HA2	A:GLY13	3.4	12.8	1.0
	HD3	A:PRO15	3.5	10.9	1.0
	CA	A:GLY13	3.5	10.7	1.0
	CB	A:ALA14	3.6	9.9	1.0
	C	A:GLY13	3.6	9.2	1.0
	CA	A:ALA14	3.8	8.7	1.0
	HD2	A:PRO15	3.8	10.9	1.0
	CD	A:PRO15	4.1	9.1	1.0
	HA	A:ALA14	4.4	10.4	1.0
	HB1	A:ALA14	4.6	11.9	1.0
	HZ2	A:LYS60	4.6	45.4	1.0
	O	A:GLY13	4.8	9.3	1.0
	C	A:ALA14	4.9	7.5	1.0
	N	A:PRO15	4.9	7.8	1.0
	N	A:GLY13	4.9	11.7	1.0

Reference:

S.W.Draxler, M.Bauer, C.Eickmeier, S.Nadal, H.Nar, D.Rangel, D.Seeliger, M.Zeeb, D.Fiegen. A Hybrid Screening Approach For Very Small Fragments - X-Ray and Computational Screening on FKBP51. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32420743
DOI: 10.1021/ACS.JMEDCHEM.0C00120

Page generated: Mon Jul 29 15:38:17 2024

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