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Fluorine in PDB 3c49: Human Poly(Adp-Ribose) Polymerase 3, Catalytic Fragment in Complex with An Inhibitor KU0058948

Enzymatic activity of Human Poly(Adp-Ribose) Polymerase 3, Catalytic Fragment in Complex with An Inhibitor KU0058948

All present enzymatic activity of Human Poly(Adp-Ribose) Polymerase 3, Catalytic Fragment in Complex with An Inhibitor KU0058948:
2.4.2.30;

Protein crystallography data

The structure of Human Poly(Adp-Ribose) Polymerase 3, Catalytic Fragment in Complex with An Inhibitor KU0058948, PDB code: 3c49 was solved by L.Lehtio, T.Karlberg, C.H.Arrowsmith, H.Berglund, C.Bountra, R.Busam, R.Collins, L.G.Dahlgren, A.M.Edwards, S.Flodin, A.Flores, S.Graslund, M.Hammarstrom, T.Helleday, M.D.Herman, A.Johansson, I.Johansson, A.Kallas, T.Kotenyova, M.Moche, M.E.Nilsson, P.Nordlund, T.Nyman, C.Persson, J.Sagemark, L.Svensson, A.G.Thorsell, L.Tresaugues, S.Van Den Berg, M.Welin, J.Weigelt, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.790, 57.190, 56.470, 90.00, 112.05, 90.00
R / Rfree (%) 18.6 / 25.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Poly(Adp-Ribose) Polymerase 3, Catalytic Fragment in Complex with An Inhibitor KU0058948 (pdb code 3c49). 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 Poly(Adp-Ribose) Polymerase 3, Catalytic Fragment in Complex with An Inhibitor KU0058948, PDB code: 3c49:

Fluorine binding site 1 out of 1 in 3c49

Go back to Fluorine Binding Sites List in 3c49
Fluorine binding site 1 out of 1 in the Human Poly(Adp-Ribose) Polymerase 3, Catalytic Fragment in Complex with An Inhibitor KU0058948


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Poly(Adp-Ribose) Polymerase 3, Catalytic Fragment in Complex with An Inhibitor KU0058948 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:20.3
occ:1.00
 F1C A:KU8601 0.0 20.3 1.0
C1V A:KU8601 1.3 20.3 1.0
C1G A:KU8601 2.3 20.3 1.0
C1W A:KU8601 2.4 20.3 1.0
C1N A:KU8601 2.4 20.3 1.0
C1T A:KU8601 3.1 20.3 1.0
N2B A:KU8601 3.1 20.3 1.0
O A:HOH704 3.5 27.9 1.0
O A:GLY412 3.6 16.4 1.0
C1F A:KU8601 3.6 20.3 1.0
C1J A:KU8601 3.6 20.3 1.0
C1K A:KU8601 3.6 20.3 1.0
CE2 A:TYR414 3.7 15.2 1.0
CD2 A:TYR414 3.8 15.2 1.0
CB A:SER405 3.8 15.0 1.0
OG A:SER405 3.9 15.0 1.0
C1U A:KU8601 4.1 20.3 1.0
O1A A:KU8601 4.3 20.3 1.0
O A:GLY406 4.3 33.7 1.0
C1O A:KU8601 4.5 20.3 1.0
C A:SER405 4.6 15.0 1.0
O A:SER405 4.7 15.0 1.0
CA A:SER405 4.8 15.0 1.0
C A:GLY412 4.8 16.4 1.0
C A:GLY406 4.8 33.7 1.0
N A:GLY406 4.8 33.7 1.0
CZ A:TYR414 4.8 15.2 1.0
C1L A:KU8601 4.9 20.3 1.0
CG A:TYR414 5.0 15.2 1.0

Reference:

L.Lehtio, A.S.Jemth, R.Collins, O.Loseva, A.Johansson, N.Markova, M.Hammarstrom, A.Flores, L.Holmberg-Schiavone, J.Weigelt, T.Helleday, H.Schuler, T.Karlberg. Structural Basis For Inhibitor Specificity in Human Poly(Adp-Ribose) Polymerase-3. J.Med.Chem. V. 52 3108 2009.
ISSN: ISSN 0022-2623
PubMed: 19354255
DOI: 10.1021/JM900052J
Page generated: Sun Dec 13 11:43:35 2020

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