Atomistry » Fluorine » PDB 4qte-4rv6 » 4r5w
Atomistry »
  Fluorine »
    PDB 4qte-4rv6 »
      4r5w »

Fluorine in PDB 4r5w: Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939

Enzymatic activity of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939

All present enzymatic activity of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939:
2.4.2.30;

Protein crystallography data

The structure of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939, PDB code: 4r5w was solved by T.Karlberg, A.G.Thorsell, H.Schuler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.46 / 2.84
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.525, 67.662, 91.165, 90.00, 111.28, 90.00
R / Rfree (%) 19.2 / 24.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939 (pdb code 4r5w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939, PDB code: 4r5w:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4r5w

Go back to Fluorine Binding Sites List in 4r5w
Fluorine binding site 1 out of 6 in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1106

b:65.2
occ:1.00
 FAB A:XAV1106 0.0 65.2 1.0
CAU A:XAV1106 1.4 63.3 1.0
FAD A:XAV1106 2.2 65.4 1.0
FAC A:XAV1106 2.3 60.0 1.0
CAQ A:XAV1106 2.3 59.5 1.0
CAH A:XAV1106 2.9 58.9 1.0
OD2 A:ASP766 3.0 46.1 1.0
CB A:ASP766 3.1 28.1 1.0
CAG A:XAV1106 3.4 56.4 1.0
CG A:ASP766 3.5 39.2 1.0
CAF A:XAV1106 4.2 57.0 1.0
O A:GLU763 4.2 36.3 1.0
ND2 A:ASN767 4.3 36.4 1.0
O2 A:SO41105 4.4 93.7 1.0
CA A:ASP766 4.5 26.3 1.0
OD1 A:ASN767 4.5 39.5 1.0
OE2 A:GLU763 4.5 79.3 1.0
CAE A:XAV1106 4.5 54.6 1.0
CG A:ASN767 4.6 39.3 1.0
C A:ASP766 4.6 28.2 1.0
N A:ASN767 4.7 26.5 1.0
OD1 A:ASP766 4.8 40.0 1.0
CAP A:XAV1106 4.8 53.8 1.0
CA A:GLU763 4.9 31.2 1.0
CG A:GLU763 4.9 54.9 1.0

Fluorine binding site 2 out of 6 in 4r5w

Go back to Fluorine Binding Sites List in 4r5w
Fluorine binding site 2 out of 6 in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1106

b:60.0
occ:1.00
 FAC A:XAV1106 0.0 60.0 1.0
CAU A:XAV1106 1.4 63.3 1.0
FAB A:XAV1106 2.3 65.2 1.0
FAD A:XAV1106 2.4 65.4 1.0
CAQ A:XAV1106 2.4 59.5 1.0
CAH A:XAV1106 2.9 58.9 1.0
CAG A:XAV1106 3.5 56.4 1.0
CB A:ASP766 3.9 28.1 1.0
CAF A:XAV1106 4.2 57.0 1.0
OD2 A:ASP766 4.3 46.1 1.0
OD2 A:ASP770 4.3 59.7 1.0
ND2 A:ASN868 4.4 39.6 1.0
CG A:ASP766 4.5 39.2 1.0
O A:ASP766 4.5 26.1 1.0
C A:ASP766 4.5 28.2 1.0
OG A:SER864 4.6 36.9 1.0
CAE A:XAV1106 4.7 54.6 1.0
OD1 A:ASN767 4.7 39.5 1.0
O1 A:SO41105 4.7 90.3 1.0
CA A:ASP766 4.8 26.3 1.0
N A:ASN767 4.9 26.5 1.0
O3 A:SO41105 4.9 93.9 1.0
CAP A:XAV1106 4.9 53.8 1.0

Fluorine binding site 3 out of 6 in 4r5w

Go back to Fluorine Binding Sites List in 4r5w
Fluorine binding site 3 out of 6 in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1106

b:65.4
occ:1.00
 FAD A:XAV1106 0.0 65.4 1.0
CAU A:XAV1106 1.4 63.3 1.0
FAB A:XAV1106 2.2 65.2 1.0
CAQ A:XAV1106 2.3 59.5 1.0
FAC A:XAV1106 2.4 60.0 1.0
CAG A:XAV1106 2.6 56.4 1.0
OD1 A:ASN767 2.7 39.5 1.0
ND2 A:ASN868 3.3 39.6 1.0
CG A:ASN767 3.3 39.3 1.0
ND2 A:ASN767 3.5 36.4 1.0
CAH A:XAV1106 3.6 58.9 1.0
CAE A:XAV1106 4.0 54.6 1.0
OG A:SER864 4.1 36.9 1.0
CB A:ASP766 4.4 28.1 1.0
CG A:ASN868 4.4 47.7 1.0
N A:ASN767 4.4 26.5 1.0
CB A:ASN767 4.5 27.6 1.0
CA A:ASN767 4.5 26.8 1.0
OE2 A:GLU763 4.5 79.3 1.0
C A:ASP766 4.7 28.2 1.0
CAF A:XAV1106 4.7 57.0 1.0
O A:GLU763 4.8 36.3 1.0
OD1 A:ASN868 4.8 42.2 1.0
CAP A:XAV1106 4.9 53.8 1.0
O A:ASP766 5.0 26.1 1.0

Fluorine binding site 4 out of 6 in 4r5w

Go back to Fluorine Binding Sites List in 4r5w
Fluorine binding site 4 out of 6 in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1103

b:71.6
occ:1.00
 FAB B:XAV1103 0.0 71.6 1.0
CAU B:XAV1103 1.3 72.6 1.0
FAD B:XAV1103 2.1 76.0 1.0
CAQ B:XAV1103 2.3 67.9 1.0
FAC B:XAV1103 2.3 73.1 1.0
CAH B:XAV1103 2.7 65.3 1.0
CB B:ASP766 3.0 32.0 1.0
OD2 B:ASP766 3.1 49.3 1.0
CAG B:XAV1103 3.4 64.7 1.0
CG B:ASP766 3.5 43.1 1.0
CAF B:XAV1103 4.0 63.0 1.0
ND2 B:ASN767 4.1 34.4 1.0
O B:GLU763 4.1 39.8 1.0
OD1 B:ASN767 4.3 45.7 1.0
CA B:ASP766 4.3 28.9 1.0
CG B:ASN767 4.3 42.7 1.0
C B:ASP766 4.4 27.7 1.0
N B:ASN767 4.4 23.1 1.0
CAE B:XAV1103 4.5 61.0 1.0
OD1 B:ASP766 4.8 43.0 1.0
CAP B:XAV1103 4.8 58.4 1.0
CA B:GLU763 4.9 34.5 1.0
CG B:GLU763 4.9 58.2 1.0
O B:ASP766 4.9 26.4 1.0
C B:GLU763 4.9 38.6 1.0

Fluorine binding site 5 out of 6 in 4r5w

Go back to Fluorine Binding Sites List in 4r5w
Fluorine binding site 5 out of 6 in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1103

b:73.1
occ:1.00
 FAC B:XAV1103 0.0 73.1 1.0
CAU B:XAV1103 1.4 72.6 1.0
FAD B:XAV1103 2.2 76.0 1.0
FAB B:XAV1103 2.3 71.6 1.0
CAQ B:XAV1103 2.4 67.9 1.0
CAH B:XAV1103 3.0 65.3 1.0
CAG B:XAV1103 3.4 64.7 1.0
O B:HOH1201 3.5 12.9 1.0
CB B:ASP766 3.8 32.0 1.0
O B:HOH1202 4.1 24.9 1.0
OD2 B:ASP766 4.2 49.3 1.0
OD2 B:ASP770 4.2 60.7 1.0
O B:ASP766 4.3 26.4 1.0
CAF B:XAV1103 4.3 63.0 1.0
C B:ASP766 4.4 27.7 1.0
CG B:ASP766 4.4 43.1 1.0
ND2 B:ASN868 4.4 26.7 1.0
CAE B:XAV1103 4.6 61.0 1.0
CA B:ASP766 4.6 28.9 1.0
OD1 B:ASN767 4.7 45.7 1.0
OG B:SER864 4.7 37.5 1.0
N B:ASN767 4.8 23.1 1.0
CAP B:XAV1103 5.0 58.4 1.0

Fluorine binding site 6 out of 6 in 4r5w

Go back to Fluorine Binding Sites List in 4r5w
Fluorine binding site 6 out of 6 in the Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human ARTD1 (PARP1) - Catalytic Domain in Complex with Inhibitor XAV939 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1103

b:76.0
occ:1.00
 FAD B:XAV1103 0.0 76.0 1.0
CAU B:XAV1103 1.3 72.6 1.0
FAB B:XAV1103 2.1 71.6 1.0
FAC B:XAV1103 2.2 73.1 1.0
CAQ B:XAV1103 2.4 67.9 1.0
OD1 B:ASN767 2.7 45.7 1.0
CAG B:XAV1103 2.8 64.7 1.0
ND2 B:ASN868 3.1 26.7 1.0
CG B:ASN767 3.3 42.7 1.0
ND2 B:ASN767 3.6 34.4 1.0
CAH B:XAV1103 3.6 65.3 1.0
OG B:SER864 4.1 37.5 1.0
CG B:ASN868 4.1 36.5 1.0
N B:ASN767 4.2 23.1 1.0
CAE B:XAV1103 4.2 61.0 1.0
CB B:ASP766 4.2 32.0 1.0
CA B:ASN767 4.2 22.2 1.0
CB B:ASN767 4.3 19.9 1.0
C B:ASP766 4.4 27.7 1.0
O B:HOH1201 4.4 12.9 1.0
OD1 B:ASN868 4.5 29.6 1.0
O B:ASP766 4.6 26.4 1.0
CAF B:XAV1103 4.8 63.0 1.0
OD2 B:ASP770 4.8 60.7 1.0
O B:GLU763 4.8 39.8 1.0
CA B:ASP766 5.0 28.9 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. 2016.
ISSN: ISSN 0022-2623
PubMed: 28001384
Page generated: Thu Aug 1 05:31:48 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy