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Fluorine in PDB 2r4b: ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor

Enzymatic activity of ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor

All present enzymatic activity of ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor:
2.7.10.1;

Protein crystallography data

The structure of ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor, PDB code: 2r4b was solved by L.M.Shewchuk, D.E.Uehling, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.89 / 2.40
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 63.872, 63.872, 163.607, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 26.3

Other elements in 2r4b:

The structure of ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor (pdb code 2r4b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor, PDB code: 2r4b:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2r4b

Go back to Fluorine Binding Sites List in 2r4b
Fluorine binding site 1 out of 2 in the ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:58.1
occ:1.00
F1 A:GW71 0.0 58.1 1.0
C1 A:GW71 1.3 57.4 1.0
C21 A:GW71 2.3 57.5 1.0
C2 A:GW71 2.4 57.3 1.0
N A:LEU783 3.2 61.0 1.0
CA A:LEU783 3.4 60.6 1.0
C A:ARG782 3.5 60.9 1.0
CG2 A:VAL781 3.6 56.3 1.0
C5 A:GW71 3.6 57.3 1.0
C3 A:GW71 3.6 57.8 1.0
OG1 A:THR796 3.6 62.6 1.0
CB A:LEU783 3.7 60.5 1.0
O A:ARG782 3.8 61.2 1.0
CD1 A:LEU783 3.9 59.2 1.0
CB A:THR796 4.0 61.5 1.0
C4 A:GW71 4.1 57.4 1.0
CA A:ARG782 4.3 61.0 1.0
N A:ARG782 4.3 59.5 1.0
CG A:LEU783 4.4 59.9 1.0
CB A:VAL781 4.4 56.6 1.0
C A:VAL781 4.5 58.0 1.0
O A:VAL781 4.7 58.2 1.0
CB A:MET772 4.7 56.8 1.0
O A:HOH1011 4.8 53.6 1.0
O A:MET772 4.8 58.2 1.0
CG2 A:THR796 4.8 61.2 1.0
O1 A:GW71 4.8 58.0 1.0
C6 A:GW71 4.8 57.6 1.0
C A:LEU783 4.9 60.6 1.0

Fluorine binding site 2 out of 2 in 2r4b

Go back to Fluorine Binding Sites List in 2r4b
Fluorine binding site 2 out of 2 in the ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:58.2
occ:1.00
F1 B:GW71 0.0 58.2 1.0
C1 B:GW71 1.3 57.4 1.0
C21 B:GW71 2.3 57.4 1.0
C2 B:GW71 2.4 57.3 1.0
N B:LEU783 3.1 60.7 1.0
CA B:LEU783 3.2 60.6 1.0
C B:ARG782 3.4 60.5 1.0
CB B:LEU783 3.4 60.6 1.0
C3 B:GW71 3.6 58.0 1.0
C5 B:GW71 3.6 57.4 1.0
CG2 B:VAL781 3.6 55.5 1.0
O B:ARG782 3.7 60.5 1.0
OG1 B:THR796 3.7 62.5 1.0
CB B:THR796 3.9 61.6 1.0
CD1 B:LEU783 4.0 60.1 1.0
C4 B:GW71 4.1 57.4 1.0
CA B:ARG782 4.2 60.5 1.0
N B:ARG782 4.3 58.8 1.0
CB B:VAL781 4.3 55.9 1.0
CG B:LEU783 4.4 60.3 1.0
C B:VAL781 4.4 57.2 1.0
O B:MET772 4.6 59.0 1.0
O B:VAL781 4.6 57.6 1.0
CG2 B:THR796 4.7 61.5 1.0
C B:LEU783 4.7 60.6 1.0
O1 B:GW71 4.8 57.9 1.0
C6 B:GW71 4.8 57.6 1.0
O B:HOH1019 4.8 50.8 1.0
CB B:MET772 4.9 58.0 1.0

Reference:

E.R.Wood, L.M.Shewchuk, B.Ellis, P.Brignola, R.L.Brashear, T.R.Caferro, S.H.Dickerson, H.D.Dickson, K.H.Donaldson, M.Gaul, R.J.Griffin, A.M.Hassell, B.Keith, R.Mullin, K.G.Petrov, M.J.Reno, D.W.Rusnak, S.M.Tadepalli, J.C.Ulrich, C.D.Wagner, D.E.Vanderwall, A.G.Waterson, J.D.Williams, W.L.White, D.E.Uehling. 6-Ethynylthieno[3,2-D]- and 6-Ethynylthieno[2,3-D]Pyrimidin-4-Anilines As Tunable Covalent Modifiers of Erbb Kinases. Proc.Natl.Acad.Sci.Usa V. 105 2773 2008.
ISSN: ISSN 0027-8424
PubMed: 18287036
DOI: 10.1073/PNAS.0708281105
Page generated: Sun Dec 13 11:39:48 2020

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