Fluorine in PDB 3u9y: Crystal Structure of Human Tankyrase 2 Catalytic Domain in Complex with Olaparib

Enzymatic activity of Crystal Structure of Human Tankyrase 2 Catalytic Domain in Complex with Olaparib

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 Catalytic Domain in Complex with Olaparib:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 Catalytic Domain in Complex with Olaparib, PDB code: 3u9y was solved by M.Narwal, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	43.61 / 2.30
*Space group*	P 4₁ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	66.560, 66.560, 115.920, 90.00, 90.00, 90.00
*R / R_free (%)*	18.1 / 23.4

Other elements in 3u9y:

The structure of Crystal Structure of Human Tankyrase 2 Catalytic Domain in Complex with Olaparib also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Tankyrase 2 Catalytic Domain in Complex with Olaparib (pdb code 3u9y). 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 Structure of Human Tankyrase 2 Catalytic Domain in Complex with Olaparib, PDB code: 3u9y:

Fluorine binding site 1 out of 1 in 3u9y

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Fluorine Binding Sites List in 3u9y

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Tankyrase 2 Catalytic Domain in Complex with Olaparib

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Tankyrase 2 Catalytic Domain in Complex with Olaparib within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1165 b:35.4 occ:1.00	FAA	A:09L1165	0.0	35.4	1.0
	CAU	A:09L1165	1.4	34.9	1.0
	CAX	A:09L1165	2.4	33.2	1.0
	CAR	A:09L1165	2.4	34.1	1.0
	CAP	A:09L1165	2.6	35.0	1.0
	O	A:HIS1048	2.9	44.1	1.0
	CAQ	A:09L1165	3.0	33.9	1.0
	NAF	A:09L1165	3.1	33.9	1.0
	O	A:ALA1049	3.1	40.3	1.0
	C	A:ALA1049	3.4	40.5	1.0
	N	A:TYR1050	3.6	39.4	1.0
	CAW	A:09L1165	3.7	32.4	1.0
	CAS	A:09L1165	3.7	33.2	1.0
	CAN	A:09L1165	3.9	36.1	1.0
	C	A:HIS1048	4.0	43.1	1.0
	CA	A:TYR1050	4.0	38.5	1.0
	OAC	A:09L1165	4.1	32.3	1.0
	CA	A:ALA1049	4.1	41.4	1.0
	CAT	A:09L1165	4.2	31.3	1.0
	CAO	A:09L1165	4.5	34.4	1.0
	N	A:ALA1049	4.5	42.3	1.0
	CB	A:TYR1050	4.6	38.0	1.0
	NAE	A:09L1165	4.8	34.2	1.0
	O	A:HOH48	4.9	17.5	1.0
	CAM	A:09L1165	4.9	35.0	1.0

Reference:

M.Narwal, H.Venkannagari, L.Lehtio. Structural Basis of Selective Inhibition of Human Tankyrases. J.Med.Chem. V. 55 1360 2012.
ISSN: ISSN 0022-2623
PubMed: 22233320
DOI: 10.1021/JM201510P

Page generated: Wed Jul 31 23:01:18 2024

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