Chlorine in PDB 1z5m: Crystal Structure of N1-[3-[[5-Bromo-2-[[3-[(1-Pyrrolidinylcarbonyl) Amino]Phenyl]Amino]-4-Pyrimidinyl]Amino]Propyl]-2,2- Dimethylpropanediamide Complexed with Human PDK1

Enzymatic activity of Crystal Structure of N1-[3-[[5-Bromo-2-[[3-[(1-Pyrrolidinylcarbonyl) Amino]Phenyl]Amino]-4-Pyrimidinyl]Amino]Propyl]-2,2- Dimethylpropanediamide Complexed with Human PDK1

All present enzymatic activity of Crystal Structure of N1-[3-[[5-Bromo-2-[[3-[(1-Pyrrolidinylcarbonyl) Amino]Phenyl]Amino]-4-Pyrimidinyl]Amino]Propyl]-2,2- Dimethylpropanediamide Complexed with Human PDK1:
2.7.1.37;

Protein crystallography data

The structure of Crystal Structure of N1-[3-[[5-Bromo-2-[[3-[(1-Pyrrolidinylcarbonyl) Amino]Phenyl]Amino]-4-Pyrimidinyl]Amino]Propyl]-2,2- Dimethylpropanediamide Complexed with Human PDK1, PDB code: 1z5m was solved by M.Whitlow, M.Adler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	8.00 / 2.17
*Space group*	P 3₂ 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	124.610, 124.610, 46.970, 90.00, 90.00, 120.00
*R / R_free (%)*	21.2 / 26.9

Other elements in 1z5m:

The structure of Crystal Structure of N1-[3-[[5-Bromo-2-[[3-[(1-Pyrrolidinylcarbonyl) Amino]Phenyl]Amino]-4-Pyrimidinyl]Amino]Propyl]-2,2- Dimethylpropanediamide Complexed with Human PDK1 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of N1-[3-[[5-Bromo-2-[[3-[(1-Pyrrolidinylcarbonyl) Amino]Phenyl]Amino]-4-Pyrimidinyl]Amino]Propyl]-2,2- Dimethylpropanediamide Complexed with Human PDK1 (pdb code 1z5m). 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 N1-[3-[[5-Bromo-2-[[3-[(1-Pyrrolidinylcarbonyl) Amino]Phenyl]Amino]-4-Pyrimidinyl]Amino]Propyl]-2,2- Dimethylpropanediamide Complexed with Human PDK1, PDB code: 1z5m:

Chlorine binding site 1 out of 1 in 1z5m

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Chlorine Binding Sites List in 1z5m

Chlorine binding site 1 out of 1 in the Crystal Structure of N1-[3-[[5-Bromo-2-[[3-[(1-Pyrrolidinylcarbonyl) Amino]Phenyl]Amino]-4-Pyrimidinyl]Amino]Propyl]-2,2- Dimethylpropanediamide Complexed with Human PDK1

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 N1-[3-[[5-Bromo-2-[[3-[(1-Pyrrolidinylcarbonyl) Amino]Phenyl]Amino]-4-Pyrimidinyl]Amino]Propyl]-2,2- Dimethylpropanediamide Complexed with Human PDK1 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl698 b:26.1 occ:1.00	OG1	A:THR222	3.1	13.0	1.0
	NZ	A:LYS111	3.2	35.2	1.0
	BR7	A:LI8501	3.4	75.6	1.0
	N29	A:LI8501	3.5	32.6	1.0
	CE	A:LYS111	3.6	34.5	1.0
	C36	A:LI8501	3.6	38.8	1.0
	CG2	A:THR222	3.8	12.5	1.0
	N25	A:LI8501	3.8	25.2	1.0
	CG2	A:VAL96	3.8	3.7	1.0
	CB	A:THR222	4.0	14.8	1.0
	CD	A:LYS111	4.1	26.0	1.0
	CD1	A:LEU159	4.2	10.6	1.0
	O38	A:LI8501	4.2	39.8	1.0
	N	A:ASP223	4.3	14.4	1.0
	C33	A:LI8501	4.3	27.7	1.0
	O	A:HOH720	4.3	18.8	1.0
	C31	A:LI8501	4.4	39.1	1.0
	C34	A:LI8501	4.4	37.6	1.0
	C1	A:LI8501	4.5	39.3	1.0
	C37	A:LI8501	4.5	34.5	1.0
	C2	A:LI8501	4.6	32.7	1.0
	C27	A:LI8501	4.6	18.4	1.0
	CA	A:ASP223	4.7	21.8	1.0
	CG	A:LYS111	4.9	19.2	1.0

Reference:

R.I.Feldman, J.M.Wu, M.A.Polokoff, M.J.Kochanny, H.Dinter, D.Zhu, S.L.Biroc, B.Alicke, J.Bryant, S.Yuan, B.O.Buckman, D.Lentz, M.Ferrer, M.Whitlow, M.Adler, S.Finster, Z.Chang, D.O.Arnaiz. Novel Small Molecule Inhibitors of 3-Phosphoinositide-Dependent Kinase-1. J.Biol.Chem. V. 280 19867 2005.
ISSN: ISSN 0021-9258
PubMed: 15772071
DOI: 10.1074/JBC.M501367200

Page generated: Sat Jul 20 04:34:19 2024

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