Fluorine in PDB 7r7k: Structure of Human Anaplastic Lymphoma Kinase Domain in Complex with (4-[6-Amino-5-[(1~{R})-1-[5-Fluoro-2-(Triazol-2-Yl)Phenyl]Ethoxy]-3- Pyridyl]Isoindolin-1-One)

Enzymatic activity of Structure of Human Anaplastic Lymphoma Kinase Domain in Complex with (4-[6-Amino-5-[(1~{R})-1-[5-Fluoro-2-(Triazol-2-Yl)Phenyl]Ethoxy]-3- Pyridyl]Isoindolin-1-One)

All present enzymatic activity of Structure of Human Anaplastic Lymphoma Kinase Domain in Complex with (4-[6-Amino-5-[(1~{R})-1-[5-Fluoro-2-(Triazol-2-Yl)Phenyl]Ethoxy]-3- Pyridyl]Isoindolin-1-One):
2.7.10.1;

Protein crystallography data

The structure of Structure of Human Anaplastic Lymphoma Kinase Domain in Complex with (4-[6-Amino-5-[(1~{R})-1-[5-Fluoro-2-(Triazol-2-Yl)Phenyl]Ethoxy]-3- Pyridyl]Isoindolin-1-One), PDB code: 7r7k was solved by M.Mctigue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	52.72 / 1.83
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	51.602, 57.389, 105.432, 90, 90, 90
*R / R_free (%)*	19.4 / 22.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Anaplastic Lymphoma Kinase Domain in Complex with (4-[6-Amino-5-[(1~{R})-1-[5-Fluoro-2-(Triazol-2-Yl)Phenyl]Ethoxy]-3- Pyridyl]Isoindolin-1-One) (pdb code 7r7k). 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 Structure of Human Anaplastic Lymphoma Kinase Domain in Complex with (4-[6-Amino-5-[(1~{R})-1-[5-Fluoro-2-(Triazol-2-Yl)Phenyl]Ethoxy]-3- Pyridyl]Isoindolin-1-One), PDB code: 7r7k:

Fluorine binding site 1 out of 1 in 7r7k

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Fluorine Binding Sites List in 7r7k

Fluorine binding site 1 out of 1 in the Structure of Human Anaplastic Lymphoma Kinase Domain in Complex with (4-[6-Amino-5-[(1~{R})-1-[5-Fluoro-2-(Triazol-2-Yl)Phenyl]Ethoxy]-3- Pyridyl]Isoindolin-1-One)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Anaplastic Lymphoma Kinase Domain in Complex with (4-[6-Amino-5-[(1~{R})-1-[5-Fluoro-2-(Triazol-2-Yl)Phenyl]Ethoxy]-3- Pyridyl]Isoindolin-1-One) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1501 b:20.6 occ:1.00	F1	A:25J1501	0.0	20.6	1.0
	C12	A:25J1501	1.3	21.3	1.0
	C13	A:25J1501	2.4	21.6	1.0
	C11	A:25J1501	2.4	22.1	1.0
	H6	A:25J1501	2.6	25.9	0.0
	H5	A:25J1501	2.6	26.5	0.0
	C	A:GLY1269	3.0	18.5	1.0
	CA	A:GLY1269	3.2	17.4	1.0
	N	A:ASP1270	3.2	18.0	1.0
	O	A:GLY1269	3.3	20.1	1.0
	O	A:ASN1254	3.4	17.0	1.0
	CB	A:ASP1270	3.6	19.1	1.0
	C8	A:25J1501	3.6	21.7	1.0
	C10	A:25J1501	3.6	22.6	1.0
	C	A:ASN1254	3.7	17.0	1.0
	CG	A:LEU1256	3.7	19.4	1.0
	N	A:GLY1269	3.8	16.7	1.0
	CD1	A:LEU1256	3.9	19.8	1.0
	CA	A:ASP1270	3.9	18.0	1.0
	CA	A:ASN1254	4.0	17.2	1.0
	CD2	A:LEU1256	4.0	19.7	1.0
	C9	A:25J1501	4.1	23.3	1.0
	N	A:CYS1255	4.3	16.1	1.0
	O	A:ARG1253	4.3	18.4	1.0
	H4	A:25J1501	4.5	27.1	0.0
	C	A:CYS1255	4.7	17.2	1.0
	O	A:CYS1255	4.8	17.2	1.0
	CA	A:CYS1255	4.8	16.2	1.0
	H9	A:25J1501	4.8	25.9	0.0
	CB	A:ASN1254	4.8	17.4	1.0
	CG	A:ASP1270	4.9	24.6	1.0
	O	A:HOH1607	4.9	34.9	1.0
	C7	A:25J1501	4.9	21.0	1.0
	O	A:HOH1630	4.9	24.7	1.0
	N	A:ASN1254	5.0	17.1	1.0

Reference:

A.Shiba-Ishii, T.W.Johnson, I.Dagogo-Jack, M.Mino-Kenudson, T.R.Johnson, P.Wei, S.L.Weinrich, M.A.Mctigue, M.A.Walcott, L.Nguyen-Phuong, K.Dionne, A.Acker, L.A.Kiedrowski, A.Do, J.L.Peterson, J.L.Barth, B.Y.Yeap, J.F.Gainor, J.J.Lin, S.Yoda, A.N.Hata. Analysis of Lorlatinib Analogs Reveals A Roadmap For Targeting Diverse Compound Resistance Mutations in Alk-Positive Lung Cancer. Nat Cancer V. 3 710 2022.
ISSN: ESSN 2662-1347
PubMed: 35726063
DOI: 10.1038/S43018-022-00399-6

Page generated: Tue Jul 15 23:26:07 2025

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