Sodium in PDB 4und: Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib

Enzymatic activity of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib

All present enzymatic activity of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib:
2.4.2.30;

Protein crystallography data

The structure of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib, PDB code: 4und was solved by T.Karlberg, A.G.Thorsell, T.Ekblad, M.Klepsch, A.F.Pinto, L.Tresaugues, M.Moche, H.Schuler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	46.27 / 2.20
*Space group*	P 4₁ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	103.455, 103.455, 168.539, 90.00, 90.00, 90.00
*R / R_free (%)*	22.6 / 24.6

Other elements in 4und:

The structure of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

Sodium Binding Sites:

The binding sites of Sodium atom in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib (pdb code 4und). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib, PDB code: 4und:

Sodium binding site 1 out of 1 in 4und

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Sodium Binding Sites List in 4und

Sodium binding site 1 out of 1 in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib

Mono view

Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor Talazoparib within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Na2012 b:46.2 occ:1.00	OD1	B:ASN793	3.7	48.9	1.0
	CG	B:LYS674	3.9	47.4	1.0
	CG1	B:ILE790	4.0	55.6	1.0
	CG2	B:ILE673	4.0	41.8	1.0
	CA	B:LYS674	4.0	40.3	1.0
	CA	B:ILE790	4.2	55.5	1.0
	N	B:LYS674	4.3	39.2	1.0
	O	B:ILE673	4.3	35.5	1.0
	C	B:ILE673	4.4	37.9	1.0
	CB	B:LYS674	4.5	43.4	1.0
	CG	B:ASN793	4.6	49.0	1.0
	CB	B:ASN793	4.6	48.5	1.0
	N	B:ILE790	4.6	58.9	1.0
	CB	B:ILE790	4.6	55.9	1.0
	CB	B:PHE677	4.6	38.6	1.0
	O	B:PRO789	4.8	61.1	1.0
	C	B:PRO789	4.8	61.2	1.0
	CB	B:ILE673	4.8	40.9	1.0
	CG2	B:ILE790	5.0	54.5	1.0

Reference:

A.G.Thorsell, T.Ekblad, T.Karlberg, M.Low, A.F.Pinto, L.Tresaugues, M.Moche, M.S.Cohen, H.Schuler. Structural Basis For Potency and Promiscuity in Poly(Adp-Ribose) Polymerase (Parp) and Tankyrase Inhibitors. J. Med. Chem. V. 60 1262 2017.
ISSN: ISSN 1520-4804
PubMed: 28001384
DOI: 10.1021/ACS.JMEDCHEM.6B00990

Page generated: Sun Aug 17 21:57:59 2025

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