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Fluorine in PDB 3ipx: X-Ray Structure of Human Deoxycytidine Kinase in Complex with Adp and An Inhibitor

Enzymatic activity of X-Ray Structure of Human Deoxycytidine Kinase in Complex with Adp and An Inhibitor

All present enzymatic activity of X-Ray Structure of Human Deoxycytidine Kinase in Complex with Adp and An Inhibitor:
2.7.1.74;

Protein crystallography data

The structure of X-Ray Structure of Human Deoxycytidine Kinase in Complex with Adp and An Inhibitor, PDB code: 3ipx was solved by L.W.Tari, R.V.Swanson, M.Hunter, I.Hoffman, T.R.Stouch, K.G.Carson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 60.97 / 2.00
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.238, 80.238, 93.950, 90.00, 90.00, 90.00
R / Rfree (%) 22 / 27.8

Other elements in 3ipx:

The structure of X-Ray Structure of Human Deoxycytidine Kinase in Complex with Adp and An Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Structure of Human Deoxycytidine Kinase in Complex with Adp and An Inhibitor (pdb code 3ipx). 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 X-Ray Structure of Human Deoxycytidine Kinase in Complex with Adp and An Inhibitor, PDB code: 3ipx:

Fluorine binding site 1 out of 1 in 3ipx

Go back to Fluorine Binding Sites List in 3ipx
Fluorine binding site 1 out of 1 in the X-Ray Structure of Human Deoxycytidine Kinase in Complex with Adp and An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Human Deoxycytidine Kinase in Complex with Adp and An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F262

b:38.6
occ:1.00
F8 A:B86262 0.0 38.6 1.0
C6 A:B86262 1.3 38.9 1.0
C5 A:B86262 2.4 37.9 1.0
C1 A:B86262 2.4 38.0 1.0
NH2 A:ARG104 2.7 34.6 1.0
N7 A:B86262 2.7 38.0 1.0
OD1 A:ASP133 2.9 41.2 1.0
OE1 A:GLU53 3.3 41.2 1.0
N4 A:B86262 3.6 39.3 1.0
N2 A:B86262 3.6 40.2 1.0
CH2 A:TRP58 3.8 45.8 1.0
CZ A:ARG104 4.0 37.0 1.0
CD A:ARG128 4.1 40.0 1.0
C3 A:B86262 4.1 38.6 1.0
CD A:GLU53 4.1 41.5 1.0
CZ3 A:TRP58 4.1 46.5 1.0
CG A:ASP133 4.1 39.8 1.0
CD1 A:PHE137 4.2 33.1 1.0
NH1 A:ARG128 4.2 44.6 1.0
CE1 A:PHE137 4.2 32.3 1.0
OE2 A:GLU53 4.6 35.3 1.0
CG A:PHE137 4.7 33.9 1.0
CZ A:PHE137 4.7 35.0 1.0
O16 A:B86262 4.7 42.7 1.0
NE A:ARG104 4.8 38.0 1.0
C10 A:B86262 4.8 38.2 1.0
OD2 A:ASP133 4.9 37.0 1.0
NE A:ARG128 4.9 42.7 1.0
NH1 A:ARG104 4.9 35.9 1.0
CZ2 A:TRP58 4.9 47.1 1.0
CZ A:ARG128 4.9 43.1 1.0
CG A:GLU53 4.9 40.9 1.0
O11 A:B86262 5.0 38.4 1.0
CA A:ASP133 5.0 38.9 1.0

Reference:

T.C.Jessop, J.E.Tarver, M.Carlsen, A.Xu, J.P.Healy, A.Heim-Riether, Q.Fu, J.A.Taylor, D.J.Augeri, M.Shen, T.R.Stouch, R.V.Swanson, L.W.Tari, M.Hunter, I.Hoffman, P.E.Keyes, X.C.Yu, M.Miranda, Q.Liu, J.C.Swaffield, S.David Kimball, A.Nouraldeen, A.G.Wilson, A.M.Foushee, K.Jhaver, R.Finch, S.Anderson, T.Oravecz, K.G.Carson. Lead Optimization and Structure-Based Design of Potent and Bioavailable Deoxycytidine Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 19 6784 2009.
ISSN: ISSN 0960-894X
PubMed: 19836232
DOI: 10.1016/J.BMCL.2009.09.081
Page generated: Sun Dec 13 11:48:35 2020

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