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Fluorine in PDB 6hew: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT069

Protein crystallography data

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT069, PDB code: 6hew 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) 38.42 / 1.27
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 32.788, 107.240, 40.538, 90.00, 108.61, 90.00
R / Rfree (%) 19.7 / 22.1

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 AT069 (pdb code 6hew). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT069, PDB code: 6hew:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6hew

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Fluorine binding site 1 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT069


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 AT069 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:25.4
occ:0.52
 FAQ A:G0E1000 0.0 25.4 0.5
FAQ A:G0E1000 0.0 25.3 0.5
CAP A:G0E1000 1.2 25.1 0.5
CAP A:G0E1000 1.2 25.1 0.5
FAS A:G0E1000 1.9 25.9 0.5
FAS A:G0E1000 1.9 25.9 0.5
FAR A:G0E1000 1.9 25.8 0.5
FAR A:G0E1000 1.9 24.0 0.5
CAN A:G0E1000 2.1 19.9 0.5
CAN A:G0E1000 2.1 19.9 0.5
CAL A:G0E1000 3.0 17.6 0.5
CAL A:G0E1000 3.0 17.6 0.5
CAO A:G0E1000 3.1 22.6 0.5
CAO A:G0E1000 3.1 23.3 0.5
C A:SER756 3.3 15.7 1.0
CA A:SER756 3.4 13.5 1.0
O A:SER756 3.5 15.7 1.0
N A:SER756 3.7 15.4 1.0
O A:VAL755 3.7 14.9 1.0
N A:ASP757 3.8 16.1 1.0
NE2 A:HIS737 3.8 16.0 1.0
CD2 A:HIS737 3.9 14.9 1.0
C A:VAL755 3.9 15.8 1.0
CG1 A:VAL755 4.0 15.7 1.0
CAJ A:G0E1000 4.2 18.3 0.5
CAJ A:G0E1000 4.2 18.6 0.5
CB A:ASP757 4.2 15.4 1.0
CAM A:G0E1000 4.3 22.1 0.5
CAM A:G0E1000 4.3 22.9 0.5
CD1 A:LEU730 4.5 17.8 1.0
CA A:ASP757 4.6 16.2 1.0
CB A:VAL755 4.7 12.8 1.0
OAI A:G0E1000 4.7 17.0 0.5
OAI A:G0E1000 4.7 17.8 0.5
CAK A:G0E1000 4.7 21.3 0.5
CAK A:G0E1000 4.7 22.1 0.5
O A:HOH1128 4.9 20.9 1.0
CA A:VAL755 4.9 12.4 1.0
CB A:SER756 4.9 15.3 1.0
CG2 A:ILE676 5.0 17.4 1.0

Fluorine binding site 2 out of 6 in 6hew

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Fluorine binding site 2 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT069


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 AT069 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:25.3
occ:0.48
 FAQ A:G0E1000 0.0 25.3 0.5
FAQ A:G0E1000 0.0 25.4 0.5
CAP A:G0E1000 1.2 25.1 0.5
CAP A:G0E1000 1.2 25.1 0.5
FAS A:G0E1000 1.9 25.9 0.5
FAS A:G0E1000 1.9 25.9 0.5
FAR A:G0E1000 1.9 25.8 0.5
FAR A:G0E1000 1.9 24.0 0.5
CAN A:G0E1000 2.1 19.9 0.5
CAN A:G0E1000 2.2 19.9 0.5
CAL A:G0E1000 3.0 17.6 0.5
CAL A:G0E1000 3.0 17.6 0.5
CAO A:G0E1000 3.1 22.6 0.5
CAO A:G0E1000 3.1 23.3 0.5
C A:SER756 3.3 15.7 1.0
CA A:SER756 3.4 13.5 1.0
O A:SER756 3.5 15.7 1.0
N A:SER756 3.7 15.4 1.0
O A:VAL755 3.7 14.9 1.0
N A:ASP757 3.8 16.1 1.0
NE2 A:HIS737 3.8 16.0 1.0
CD2 A:HIS737 3.9 14.9 1.0
C A:VAL755 3.9 15.8 1.0
CG1 A:VAL755 3.9 15.7 1.0
CAJ A:G0E1000 4.2 18.3 0.5
CAJ A:G0E1000 4.2 18.6 0.5
CB A:ASP757 4.2 15.4 1.0
CAM A:G0E1000 4.3 22.1 0.5
CAM A:G0E1000 4.3 22.9 0.5
CD1 A:LEU730 4.6 17.8 1.0
CA A:ASP757 4.6 16.2 1.0
CB A:VAL755 4.7 12.8 1.0
OAI A:G0E1000 4.7 17.0 0.5
OAI A:G0E1000 4.7 17.8 0.5
CAK A:G0E1000 4.7 21.3 0.5
CAK A:G0E1000 4.7 22.1 0.5
O A:HOH1128 4.9 20.9 1.0
CB A:SER756 4.9 15.3 1.0
CA A:VAL755 4.9 12.4 1.0
CG2 A:ILE676 5.0 17.4 1.0

Fluorine binding site 3 out of 6 in 6hew

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Fluorine binding site 3 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT069


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 AT069 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:25.8
occ:0.52
 FAR A:G0E1000 0.0 25.8 0.5
FAR A:G0E1000 0.0 24.0 0.5
CAP A:G0E1000 1.2 25.1 0.5
CAP A:G0E1000 1.2 25.1 0.5
FAQ A:G0E1000 1.9 25.4 0.5
FAQ A:G0E1000 1.9 25.3 0.5
FAS A:G0E1000 2.0 25.9 0.5
FAS A:G0E1000 2.0 25.9 0.5
CAN A:G0E1000 2.2 19.9 0.5
CAN A:G0E1000 2.2 19.9 0.5
CAO A:G0E1000 2.6 22.6 0.5
CAO A:G0E1000 2.6 23.3 0.5
CAL A:G0E1000 3.5 17.6 0.5
CAL A:G0E1000 3.5 17.6 0.5
CE2 A:TYR735 3.8 16.4 1.0
CE2 A:PHE670 3.8 23.5 1.0
CD1 A:LEU730 3.9 17.8 1.0
CD2 A:LEU730 3.9 16.7 1.0
CAM A:G0E1000 4.0 22.1 0.5
CAM A:G0E1000 4.0 22.9 0.5
CD2 A:TYR735 4.2 16.1 1.0
CD2 A:PHE670 4.2 25.9 1.0
CD2 A:HIS737 4.5 14.9 1.0
CZ A:TYR735 4.5 19.4 1.0
CG A:LEU730 4.5 16.0 1.0
CAJ A:G0E1000 4.7 18.3 0.5
CAJ A:G0E1000 4.7 18.6 0.5
OH A:TYR735 4.7 20.7 1.0
O A:HOH1128 4.8 20.9 1.0
CG2 A:ILE675 4.8 14.7 1.0
CZ A:PHE670 4.8 22.4 1.0
CAK A:G0E1000 4.9 21.3 0.5
CAK A:G0E1000 4.9 22.1 0.5
NE2 A:HIS737 4.9 16.0 1.0

Fluorine binding site 4 out of 6 in 6hew

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Fluorine binding site 4 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT069


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT069 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:24.0
occ:0.48
 FAR A:G0E1000 0.0 24.0 0.5
FAR A:G0E1000 0.0 25.8 0.5
CAP A:G0E1000 1.2 25.1 0.5
CAP A:G0E1000 1.2 25.1 0.5
FAQ A:G0E1000 1.9 25.4 0.5
FAQ A:G0E1000 1.9 25.3 0.5
FAS A:G0E1000 2.0 25.9 0.5
FAS A:G0E1000 2.0 25.9 0.5
CAN A:G0E1000 2.2 19.9 0.5
CAN A:G0E1000 2.2 19.9 0.5
CAO A:G0E1000 2.6 22.6 0.5
CAO A:G0E1000 2.6 23.3 0.5
CAL A:G0E1000 3.5 17.6 0.5
CAL A:G0E1000 3.5 17.6 0.5
CE2 A:TYR735 3.8 16.4 1.0
CE2 A:PHE670 3.8 23.5 1.0
CD1 A:LEU730 3.9 17.8 1.0
CD2 A:LEU730 3.9 16.7 1.0
CAM A:G0E1000 4.0 22.1 0.5
CAM A:G0E1000 4.0 22.9 0.5
CD2 A:TYR735 4.2 16.1 1.0
CD2 A:PHE670 4.2 25.9 1.0
CD2 A:HIS737 4.5 14.9 1.0
CZ A:TYR735 4.5 19.4 1.0
CG A:LEU730 4.5 16.0 1.0
CAJ A:G0E1000 4.7 18.3 0.5
CAJ A:G0E1000 4.7 18.6 0.5
OH A:TYR735 4.7 20.7 1.0
O A:HOH1128 4.8 20.9 1.0
CG2 A:ILE675 4.8 14.7 1.0
CZ A:PHE670 4.8 22.4 1.0
CAK A:G0E1000 4.9 21.3 0.5
CAK A:G0E1000 4.9 22.1 0.5
NE2 A:HIS737 4.9 16.0 1.0

Fluorine binding site 5 out of 6 in 6hew

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Fluorine binding site 5 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT069


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT069 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:25.9
occ:0.52
 FAS A:G0E1000 0.0 25.9 0.5
FAS A:G0E1000 0.0 25.9 0.5
CAP A:G0E1000 1.2 25.1 0.5
CAP A:G0E1000 1.2 25.1 0.5
FAQ A:G0E1000 1.9 25.4 0.5
FAQ A:G0E1000 1.9 25.3 0.5
FAR A:G0E1000 2.0 25.8 0.5
FAR A:G0E1000 2.0 24.0 0.5
CAN A:G0E1000 2.2 19.9 0.5
CAN A:G0E1000 2.2 19.9 0.5
CAL A:G0E1000 2.7 17.6 0.5
CAL A:G0E1000 2.7 17.6 0.5
CAO A:G0E1000 3.3 23.3 0.5
CAO A:G0E1000 3.3 22.6 0.5
CG2 A:ILE675 3.6 14.7 1.0
O A:VAL755 3.7 14.9 1.0
CG2 A:ILE676 3.9 17.4 1.0
CAJ A:G0E1000 4.1 18.3 0.5
CAJ A:G0E1000 4.1 18.6 0.5
CD2 A:PHE670 4.2 25.9 1.0
CA A:SER756 4.3 13.5 1.0
C A:VAL755 4.4 15.8 1.0
CE2 A:PHE670 4.4 23.5 1.0
CAM A:G0E1000 4.5 22.9 0.5
CAM A:G0E1000 4.5 22.1 0.5
N A:SER756 4.6 15.4 1.0
C A:SER756 4.6 15.7 1.0
OAI A:G0E1000 4.7 17.0 0.5
OAI A:G0E1000 4.7 17.8 0.5
CAK A:G0E1000 4.8 21.3 0.5
CAK A:G0E1000 4.8 22.1 0.5
CD2 A:LEU730 4.9 16.7 1.0
N A:ASP757 4.9 16.1 1.0
N A:ILE676 5.0 15.8 1.0
CB A:ILE675 5.0 15.3 1.0

Fluorine binding site 6 out of 6 in 6hew

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Fluorine binding site 6 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT069


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT069 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:25.9
occ:0.48
 FAS A:G0E1000 0.0 25.9 0.5
FAS A:G0E1000 0.0 25.9 0.5
CAP A:G0E1000 1.2 25.1 0.5
CAP A:G0E1000 1.2 25.1 0.5
FAQ A:G0E1000 1.9 25.4 0.5
FAQ A:G0E1000 1.9 25.3 0.5
FAR A:G0E1000 2.0 25.8 0.5
FAR A:G0E1000 2.0 24.0 0.5
CAN A:G0E1000 2.2 19.9 0.5
CAN A:G0E1000 2.2 19.9 0.5
CAL A:G0E1000 2.7 17.6 0.5
CAL A:G0E1000 2.7 17.6 0.5
CAO A:G0E1000 3.3 23.3 0.5
CAO A:G0E1000 3.3 22.6 0.5
CG2 A:ILE675 3.6 14.7 1.0
O A:VAL755 3.7 14.9 1.0
CG2 A:ILE676 3.9 17.4 1.0
CAJ A:G0E1000 4.1 18.3 0.5
CAJ A:G0E1000 4.1 18.6 0.5
CD2 A:PHE670 4.2 25.9 1.0
CA A:SER756 4.3 13.5 1.0
C A:VAL755 4.4 15.8 1.0
CE2 A:PHE670 4.4 23.5 1.0
CAM A:G0E1000 4.5 22.9 0.5
CAM A:G0E1000 4.5 22.1 0.5
N A:SER756 4.6 15.4 1.0
C A:SER756 4.7 15.7 1.0
OAI A:G0E1000 4.7 17.0 0.5
OAI A:G0E1000 4.7 17.8 0.5
CAK A:G0E1000 4.8 21.3 0.5
CAK A:G0E1000 4.8 22.1 0.5
CD2 A:LEU730 4.9 16.7 1.0
N A:ASP757 4.9 16.1 1.0
N A:ILE676 4.9 15.8 1.0
CB A:ILE675 5.0 15.3 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: Thu Aug 1 21:04:05 2024

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