Fluorine in PDB 6hey: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATNK002

Enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATNK002

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATNK002:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATNK002, PDB code: 6hey was solved by D.Kudlinzki, A.Troester, K.Witt, V.L.Linhard, S.L.Gande, K.Saxena, H.Schwalbe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.37 / 1.37
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 32.804, 107.120, 40.516, 90.00, 108.72, 90.00
R / Rfree (%) 18 / 20

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATNK002 (pdb code 6hey). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATNK002, PDB code: 6hey:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6hey

Go back to Fluorine Binding Sites List in 6hey
Fluorine binding site 1 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATNK002


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATNK002 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:29.0
occ:1.00
FBI A:FZW1000 0.0 29.0 1.0
CBH A:FZW1000 1.3 25.0 1.0
FBK A:FZW1000 2.1 24.5 1.0
FBJ A:FZW1000 2.1 27.2 1.0
CBD A:FZW1000 2.3 16.6 1.0
CBC A:FZW1000 2.6 22.4 1.0
CBF A:FZW1000 3.6 13.2 1.0
CE2 A:PHE670 3.6 22.5 1.0
CD1 A:LEU730 3.6 17.7 1.0
CD2 A:LEU730 3.7 16.1 1.0
CE2 A:TYR735 3.7 14.5 1.0
CBE A:FZW1000 4.0 22.5 1.0
CD2 A:PHE670 4.0 25.2 1.0
CD2 A:TYR735 4.1 16.0 1.0
CG A:LEU730 4.3 14.8 1.0
CD2 A:HIS737 4.4 13.8 1.0
CZ A:TYR735 4.5 18.9 1.0
CZ A:PHE670 4.7 21.7 1.0
CG2 A:ILE675 4.7 13.7 1.0
CBB A:FZW1000 4.7 15.7 1.0
OH A:TYR735 4.8 22.6 1.0
O A:HOH1122 4.9 19.0 1.0
CBG A:FZW1000 4.9 18.7 1.0
CG1 A:VAL755 4.9 15.7 1.0
NE2 A:HIS737 4.9 13.6 1.0

Fluorine binding site 2 out of 3 in 6hey

Go back to Fluorine Binding Sites List in 6hey
Fluorine binding site 2 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATNK002


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATNK002 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:27.2
occ:1.00
FBJ A:FZW1000 0.0 27.2 1.0
CBH A:FZW1000 1.3 25.0 1.0
FBK A:FZW1000 2.1 24.5 1.0
FBI A:FZW1000 2.1 29.0 1.0
CBD A:FZW1000 2.2 16.6 1.0
CBF A:FZW1000 2.8 13.2 1.0
CBC A:FZW1000 3.4 22.4 1.0
CG2 A:ILE675 3.4 13.7 1.0
O A:VAL755 3.6 13.2 1.0
CG2 A:ILE676 4.0 15.0 1.0
CBB A:FZW1000 4.2 15.7 1.0
CD2 A:PHE670 4.2 25.2 1.0
CA A:SER756 4.2 11.3 1.0
C A:VAL755 4.3 13.4 1.0
CE2 A:PHE670 4.5 22.5 1.0
N A:SER756 4.6 13.0 1.0
CBE A:FZW1000 4.6 22.5 1.0
C A:SER756 4.6 12.5 1.0
OBL A:FZW1000 4.7 14.5 1.0
N A:ILE676 4.8 12.8 1.0
CB A:ILE675 4.8 13.7 1.0
CBG A:FZW1000 4.9 18.7 1.0
CD2 A:LEU730 4.9 16.1 1.0
CD1 A:ILE675 4.9 19.9 1.0
N A:ASP757 4.9 13.0 1.0
CD1 A:LEU730 5.0 17.7 1.0
CG1 A:VAL755 5.0 15.7 1.0

Fluorine binding site 3 out of 3 in 6hey

Go back to Fluorine Binding Sites List in 6hey
Fluorine binding site 3 out of 3 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATNK002


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATNK002 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:24.5
occ:1.00
FBK A:FZW1000 0.0 24.5 1.0
CBH A:FZW1000 1.3 25.0 1.0
FBJ A:FZW1000 2.1 27.2 1.0
FBI A:FZW1000 2.1 29.0 1.0
CBD A:FZW1000 2.2 16.6 1.0
CBF A:FZW1000 3.0 13.2 1.0
CBC A:FZW1000 3.2 22.4 1.0
C A:SER756 3.2 12.5 1.0
O A:SER756 3.3 13.4 1.0
CA A:SER756 3.4 11.3 1.0
N A:SER756 3.6 13.0 1.0
NE2 A:HIS737 3.6 13.6 1.0
CD2 A:HIS737 3.7 13.8 1.0
N A:ASP757 3.7 13.0 1.0
CG1 A:VAL755 3.7 15.7 1.0
O A:VAL755 3.7 13.2 1.0
C A:VAL755 3.8 13.4 1.0
CB A:ASP757 4.2 15.2 1.0
CBB A:FZW1000 4.3 15.7 1.0
CBE A:FZW1000 4.4 22.5 1.0
CD1 A:LEU730 4.4 17.7 1.0
CA A:ASP757 4.5 16.4 1.0
CB A:VAL755 4.7 12.3 1.0
OBL A:FZW1000 4.8 14.5 1.0
CBG A:FZW1000 4.8 18.7 1.0
O A:HOH1122 4.8 19.0 1.0
CE1 A:HIS737 4.8 15.0 1.0
CA A:VAL755 4.9 11.8 1.0
CB A:SER756 4.9 14.3 1.0
CG A:HIS737 4.9 13.7 1.0

Reference:

A.Troester, D.Kudlinzki, K.Saxena, S.Gande, H.Schwalbe. Effects of Nvp-BHG712 Chemical Modifications on EPHA2 Binding and Affinity To Be Published.
Page generated: Sun Dec 13 12:53:12 2020

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