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Chlorine in PDB 1wok: Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor

Enzymatic activity of Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor

All present enzymatic activity of Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor, PDB code: 1wok was solved by A.Iwashita, K.Hattori, H.Yamamoto, J.Ishida, Y.Kido, K.Kamijo, K.Murano, H.Miyake, T.Kinoshita, M.Warizaya, M.Ohkubo, N.Matsuoka, S.Mutoh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.25 / 3.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 90.050, 77.080, 113.720, 90.00, 117.43, 90.00
R / Rfree (%) n/a / n/a

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor (pdb code 1wok). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor, PDB code: 1wok:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 1wok

Go back to Chlorine Binding Sites List in 1wok
Chlorine binding site 1 out of 4 in the Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:32.0
occ:1.00
 CL24 A:CNQ1 0.0 32.0 1.0
C17 A:CNQ1 1.7 54.2 1.0
C18 A:CNQ1 2.7 59.2 1.0
C16 A:CNQ1 2.7 62.8 1.0
OD1 A:ASP766 2.9 70.7 1.0
CA A:GLU763 3.2 50.7 1.0
CG A:ASP766 3.6 65.7 1.0
CB A:GLU763 3.8 58.0 1.0
CG A:GLU763 3.8 70.9 1.0
CB A:ASP766 3.8 48.5 1.0
N A:GLU763 3.8 50.4 1.0
C15 A:CNQ1 4.0 67.5 1.0
C19 A:CNQ1 4.0 65.8 1.0
O A:VAL762 4.2 46.1 1.0
O A:GLU763 4.2 50.2 1.0
C A:GLU763 4.2 50.5 1.0
C A:VAL762 4.2 46.1 1.0
C14 A:CNQ1 4.5 64.6 1.0
OD2 A:ASP766 4.6 71.4 1.0
CD A:GLU763 5.0 78.8 1.0
CG1 A:VAL762 5.0 48.3 1.0

Chlorine binding site 2 out of 4 in 1wok

Go back to Chlorine Binding Sites List in 1wok
Chlorine binding site 2 out of 4 in the Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:37.4
occ:1.00
 CL24 B:CNQ2 0.0 37.4 1.0
C17 B:CNQ2 1.7 40.5 1.0
C16 B:CNQ2 2.7 44.3 1.0
C18 B:CNQ2 2.7 48.9 1.0
OD2 B:ASP766 2.9 40.9 1.0
CB B:ASP766 3.4 53.0 1.0
CA B:GLU763 3.4 48.1 1.0
CG B:ASP766 3.6 56.9 1.0
O B:GLU763 3.7 45.1 1.0
CB B:GLU763 3.9 49.5 1.0
OE1 B:GLU763 3.9 57.9 1.0
C B:GLU763 3.9 51.5 1.0
CD B:GLU763 4.0 56.5 1.0
C15 B:CNQ2 4.0 49.0 1.0
C19 B:CNQ2 4.0 50.0 1.0
OE2 B:GLU763 4.3 57.5 1.0
CG B:GLU763 4.5 55.5 1.0
C14 B:CNQ2 4.6 49.5 1.0
N B:GLU763 4.6 43.4 1.0
OD1 B:ASP766 4.8 61.4 1.0
CA B:ASP766 4.8 48.0 1.0
O B:VAL762 4.9 37.2 1.0

Chlorine binding site 3 out of 4 in 1wok

Go back to Chlorine Binding Sites List in 1wok
Chlorine binding site 3 out of 4 in the Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl3

b:47.7
occ:1.00
 CL24 C:CNQ3 0.0 47.7 1.0
C17 C:CNQ3 1.7 52.2 1.0
C16 C:CNQ3 2.7 52.9 1.0
C18 C:CNQ3 2.7 58.4 1.0
OD1 C:ASP766 3.2 42.3 1.0
OE1 C:GLU763 3.3 57.6 1.0
CA C:GLU763 3.4 37.9 1.0
CB C:ASP766 3.5 31.9 1.0
O C:GLU763 3.7 34.8 1.0
CG C:ASP766 3.7 41.2 1.0
CD C:GLU763 3.9 54.0 1.0
CB C:GLU763 4.0 43.8 1.0
C15 C:CNQ3 4.0 55.3 1.0
C C:GLU763 4.0 36.5 1.0
C19 C:CNQ3 4.0 56.8 1.0
OD1 C:ASN767 4.2 52.1 1.0
O C:VAL762 4.2 46.7 1.0
OE2 C:GLU763 4.4 56.6 1.0
N C:GLU763 4.5 38.6 1.0
CG C:GLU763 4.5 54.1 1.0
C14 C:CNQ3 4.6 54.4 1.0
C C:VAL762 4.7 42.5 1.0
OD2 C:ASP766 4.9 41.7 1.0
CA C:ASP766 4.9 26.8 1.0

Chlorine binding site 4 out of 4 in 1wok

Go back to Chlorine Binding Sites List in 1wok
Chlorine binding site 4 out of 4 in the Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Catalytic Domain of Human Poly(Adp-Ribose) Polymerase Complexed with A Quinoxaline-Type Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl4

b:97.3
occ:1.00
 CL24 D:CNQ4 0.0 97.3 1.0
C17 D:CNQ4 1.7 0.1 1.0
C16 D:CNQ4 2.7 0.1 1.0
C18 D:CNQ4 2.7 0.3 1.0
CB D:ASP766 3.1 60.5 1.0
CG D:ASP766 3.5 68.9 1.0
OD2 D:ASP766 3.6 69.1 1.0
OD1 D:ASN767 4.0 79.2 1.0
C15 D:CNQ4 4.0 0.6 1.0
C19 D:CNQ4 4.0 0.6 1.0
O D:GLU763 4.1 48.0 1.0
CA D:GLU763 4.3 50.5 1.0
OD1 D:ASP766 4.4 74.2 1.0
CA D:ASP766 4.5 50.8 1.0
C14 D:CNQ4 4.5 97.1 1.0
N D:ASN767 4.6 55.4 1.0
CG D:ASN767 4.6 75.0 1.0
C D:GLU763 4.7 49.1 1.0
C D:ASP766 4.8 50.0 1.0
CB D:GLU763 4.9 56.1 1.0
CG D:GLU763 4.9 57.8 1.0
ND2 D:ASN767 4.9 74.0 1.0
O D:VAL762 4.9 38.9 1.0

Reference:

A.Iwashita, K.Hattori, H.Yamamoto, J.Ishida, Y.Kido, K.Kamijo, K.Murano, H.Miyake, T.Kinoshita, M.Warizaya, M.Ohkubo, N.Matsuoka, S.Mutoh. Discovery of Quinazolinone and Quinoxaline Derivatives As Potent and Selective Poly(Adp-Ribose) Polymerase-1/2 Inhibitors. Febs Lett. V. 579 1389 2005.
ISSN: ISSN 0014-5793
PubMed: 15733846
DOI: 10.1016/J.FEBSLET.2005.01.036
Page generated: Sat Jul 20 03:42:45 2024

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