Fluorine in PDB 6z9b: Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative A830 (Compound 16 in Publication) in the Closed Form (Crystal Form III)

Enzymatic activity of Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative A830 (Compound 16 in Publication) in the Closed Form (Crystal Form III)

All present enzymatic activity of Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative A830 (Compound 16 in Publication) in the Closed Form (Crystal Form III):
3.1.3.5;

Protein crystallography data

The structure of Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative A830 (Compound 16 in Publication) in the Closed Form (Crystal Form III), PDB code: 6z9b was solved by N.Strater, E.Scaletti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	48.23 / 2.17
*Space group*	C 2 2 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	53.240, 96.450, 235.170, 90.00, 90.00, 90.00
*R / R_free (%)*	20.8 / 26.3

Other elements in 6z9b:

The structure of Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative A830 (Compound 16 in Publication) in the Closed Form (Crystal Form III) also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Calcium	(Ca)	1 atom
Chlorine	(Cl)	1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative A830 (Compound 16 in Publication) in the Closed Form (Crystal Form III) (pdb code 6z9b). 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 Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative A830 (Compound 16 in Publication) in the Closed Form (Crystal Form III), PDB code: 6z9b:

Fluorine binding site 1 out of 1 in 6z9b

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Fluorine Binding Sites List in 6z9b

Fluorine binding site 1 out of 1 in the Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative A830 (Compound 16 in Publication) in the Closed Form (Crystal Form III)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative A830 (Compound 16 in Publication) in the Closed Form (Crystal Form III) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F604 b:29.9 occ:1.00	F04	A:QCQ604	0.0	29.9	1.0
	C2'	A:QCQ604	1.4	33.2	1.0
	C1'	A:QCQ604	2.4	32.8	1.0
	C3'	A:QCQ604	2.4	35.9	1.0
	N9	A:QCQ604	2.7	34.6	1.0
	O4'	A:QCQ604	2.9	31.4	1.0
	C4'	A:QCQ604	3.0	33.1	1.0
	C8	A:QCQ604	3.0	36.9	1.0
	O	A:HOH780	3.2	22.8	1.0
	C5'	A:QCQ604	3.3	33.3	1.0
	O	A:HOH826	3.3	27.2	1.0
	O	A:HOH962	3.3	34.3	1.0
	O	A:HOH738	3.5	28.7	1.0
	O3'	A:QCQ604	3.6	36.2	1.0
	CZ	A:PHE500	3.7	44.9	1.0
	OD1	A:ASP506	3.7	43.7	1.0
	C4	A:QCQ604	3.7	39.1	1.0
	CE2	A:PHE500	4.1	47.3	1.0
	N7	A:QCQ604	4.1	39.7	1.0
	CG	A:ASP506	4.3	44.8	1.0
	O1B	A:QCQ604	4.3	33.6	1.0
	C5	A:QCQ604	4.4	39.8	1.0
	OD2	A:ASP506	4.4	46.7	1.0
	O5'	A:QCQ604	4.4	31.9	1.0
	N3	A:QCQ604	4.5	39.6	1.0
	CE1	A:PHE500	4.6	45.6	1.0
	O	A:HOH811	4.8	29.5	1.0
	CD2	A:LEU184	5.0	41.4	1.0

Reference:

K.V.Lawson, J.Kalisiak, E.A.Lindsey, E.T.Newcomb, M.R.Leleti, L.Debien, B.R.Rosen, D.H.Miles, E.U.Sharif, J.L.Jeffrey, J.B.L.Tan, A.Chen, S.Zhao, G.Xu, L.Fu, L.Jin, T.W.Park, W.Berry, S.Moschutz, E.Scaletti, N.Strater, N.P.Walker, S.W.Young, M.J.Walters, U.Schindler, J.P.Powers. Discovery of AB680: A Potent and Selective Inhibitor of CD73. J.Med.Chem. V. 63 11448 2020.
ISSN: ISSN 0022-2623
PubMed: 32614585
DOI: 10.1021/ACS.JMEDCHEM.0C00525

Page generated: Fri Aug 2 05:02:18 2024

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