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Fluorine in PDB 6hes: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT050

Protein crystallography data

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT050, PDB code: 6hes 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) 38.23 / 1.13
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 32.672, 106.111, 40.346, 90.00, 108.64, 90.00
R / Rfree (%) 18.1 / 20.5

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 AT050 (pdb code 6hes). 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 AT050, PDB code: 6hes:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6hes

Go back to Fluorine Binding Sites List in 6hes
Fluorine binding site 1 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT050


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 AT050 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:19.5
occ:0.52
 FBI A:G0H1000 0.0 19.5 0.5
FBI A:G0H1000 0.0 19.6 0.5
CBH A:G0H1000 1.1 17.7 0.5
CBH A:G0H1000 1.1 18.2 0.5
FBK A:G0H1000 1.7 21.7 0.5
FBK A:G0H1000 1.7 21.3 0.5
FBJ A:G0H1000 1.9 20.9 0.5
FBJ A:G0H1000 1.9 21.3 0.5
CAM A:G0H1000 2.1 11.7 0.5
CAM A:G0H1000 2.1 11.9 0.5
CAN A:G0H1000 2.6 13.8 0.5
CAN A:G0H1000 2.6 14.7 0.5
CAL A:G0H1000 3.4 11.4 0.5
CAL A:G0H1000 3.4 11.8 0.5
CD1 A:LEU730 3.6 10.8 1.0
CD2 A:LEU730 3.7 13.8 1.0
CE2 A:PHE670 3.7 17.6 1.0
CE2 A:TYR735 3.9 13.4 1.0
CAO A:G0H1000 4.0 14.9 0.5
CAO A:G0H1000 4.0 14.8 0.5
CD2 A:PHE670 4.1 17.3 1.0
CD2 A:TYR735 4.2 10.7 1.0
CG A:LEU730 4.3 10.2 1.0
CD2 A:HIS737 4.5 8.8 1.0
CAK A:G0H1000 4.6 12.4 0.5
CAK A:G0H1000 4.6 12.3 0.5
CG2 A:ILE675 4.6 11.3 1.0
CZ A:TYR735 4.7 13.1 1.0
CZ A:PHE670 4.7 16.8 1.0
CAP A:G0H1000 4.8 14.2 0.5
CAP A:G0H1000 4.8 14.4 0.5
CG1 A:VAL755 4.8 12.4 1.0
O A:VAL755 4.9 10.2 1.0
NE2 A:HIS737 5.0 13.7 1.0
CD1 A:ILE675 5.0 13.8 1.0
O A:HOH1122 5.0 14.2 1.0

Fluorine binding site 2 out of 6 in 6hes

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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 AT050


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 AT050 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:19.6
occ:0.48
 FBI A:G0H1000 0.0 19.6 0.5
FBI A:G0H1000 0.0 19.5 0.5
CBH A:G0H1000 1.1 17.7 0.5
CBH A:G0H1000 1.1 18.2 0.5
FBK A:G0H1000 1.7 21.7 0.5
FBK A:G0H1000 1.7 21.3 0.5
FBJ A:G0H1000 1.9 20.9 0.5
FBJ A:G0H1000 1.9 21.3 0.5
CAM A:G0H1000 2.1 11.7 0.5
CAM A:G0H1000 2.1 11.9 0.5
CAN A:G0H1000 2.6 13.8 0.5
CAN A:G0H1000 2.6 14.7 0.5
CAL A:G0H1000 3.4 11.4 0.5
CAL A:G0H1000 3.4 11.8 0.5
CD1 A:LEU730 3.6 10.8 1.0
CD2 A:LEU730 3.7 13.8 1.0
CE2 A:PHE670 3.7 17.6 1.0
CE2 A:TYR735 3.9 13.4 1.0
CAO A:G0H1000 4.0 14.9 0.5
CAO A:G0H1000 4.0 14.8 0.5
CD2 A:PHE670 4.1 17.3 1.0
CD2 A:TYR735 4.2 10.7 1.0
CG A:LEU730 4.3 10.2 1.0
CD2 A:HIS737 4.5 8.8 1.0
CAK A:G0H1000 4.6 12.4 0.5
CAK A:G0H1000 4.6 12.3 0.5
CG2 A:ILE675 4.6 11.3 1.0
CZ A:TYR735 4.7 13.1 1.0
CZ A:PHE670 4.7 16.8 1.0
CAP A:G0H1000 4.8 14.2 0.5
CAP A:G0H1000 4.8 14.4 0.5
CG1 A:VAL755 4.8 12.4 1.0
O A:VAL755 4.9 10.2 1.0
NE2 A:HIS737 5.0 13.7 1.0
CD1 A:ILE675 5.0 13.8 1.0
O A:HOH1122 5.0 14.2 1.0

Fluorine binding site 3 out of 6 in 6hes

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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 AT050


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 AT050 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:21.3
occ:0.52
 FBJ A:G0H1000 0.0 21.3 0.5
FBJ A:G0H1000 0.0 20.9 0.5
CBH A:G0H1000 1.2 18.2 0.5
CBH A:G0H1000 1.2 17.7 0.5
FBK A:G0H1000 1.7 21.7 0.5
FBK A:G0H1000 1.7 21.3 0.5
FBI A:G0H1000 1.9 19.5 0.5
FBI A:G0H1000 1.9 19.6 0.5
CAM A:G0H1000 2.1 11.9 0.5
CAM A:G0H1000 2.1 11.7 0.5
CAL A:G0H1000 2.9 11.4 0.5
CAL A:G0H1000 2.9 11.8 0.5
CAN A:G0H1000 3.1 14.7 0.5
CAN A:G0H1000 3.1 13.8 0.5
C A:SER756 3.4 9.2 1.0
CA A:SER756 3.4 9.2 1.0
O A:SER756 3.6 9.9 1.0
O A:VAL755 3.6 10.2 1.0
N A:SER756 3.7 9.5 1.0
C A:VAL755 3.8 8.8 1.0
CG1 A:VAL755 3.8 12.4 1.0
N A:ASP757 3.9 9.9 1.0
CD2 A:HIS737 3.9 8.8 1.0
NE2 A:HIS737 4.0 13.7 1.0
CAK A:G0H1000 4.2 12.4 0.5
CAK A:G0H1000 4.2 12.3 0.5
CAO A:G0H1000 4.3 14.9 0.5
CAO A:G0H1000 4.3 14.8 0.5
CD1 A:LEU730 4.4 10.8 1.0
CB A:ASP757 4.4 11.4 1.0
CB A:VAL755 4.6 11.2 1.0
CAP A:G0H1000 4.7 14.2 0.5
CAP A:G0H1000 4.7 14.4 0.5
OAI A:G0H1000 4.7 12.4 0.5
OAI A:G0H1000 4.7 11.1 0.5
CA A:ASP757 4.7 11.0 1.0
CA A:VAL755 4.8 9.6 1.0
CG2 A:ILE675 4.9 11.3 1.0
CB A:SER756 4.9 10.9 1.0
CG2 A:ILE676 5.0 13.3 1.0

Fluorine binding site 4 out of 6 in 6hes

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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 AT050


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 AT050 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:20.9
occ:0.48
 FBJ A:G0H1000 0.0 20.9 0.5
FBJ A:G0H1000 0.0 21.3 0.5
CBH A:G0H1000 1.2 18.2 0.5
CBH A:G0H1000 1.2 17.7 0.5
FBK A:G0H1000 1.7 21.7 0.5
FBK A:G0H1000 1.7 21.3 0.5
FBI A:G0H1000 1.9 19.5 0.5
FBI A:G0H1000 1.9 19.6 0.5
CAM A:G0H1000 2.1 11.9 0.5
CAM A:G0H1000 2.1 11.7 0.5
CAL A:G0H1000 2.9 11.4 0.5
CAL A:G0H1000 2.9 11.8 0.5
CAN A:G0H1000 3.1 14.7 0.5
CAN A:G0H1000 3.1 13.8 0.5
C A:SER756 3.4 9.2 1.0
CA A:SER756 3.4 9.2 1.0
O A:SER756 3.6 9.9 1.0
O A:VAL755 3.6 10.2 1.0
N A:SER756 3.7 9.5 1.0
C A:VAL755 3.8 8.8 1.0
CG1 A:VAL755 3.8 12.4 1.0
N A:ASP757 3.9 9.9 1.0
CD2 A:HIS737 3.9 8.8 1.0
NE2 A:HIS737 4.0 13.7 1.0
CAK A:G0H1000 4.2 12.4 0.5
CAK A:G0H1000 4.2 12.3 0.5
CAO A:G0H1000 4.3 14.9 0.5
CAO A:G0H1000 4.3 14.8 0.5
CD1 A:LEU730 4.4 10.8 1.0
CB A:ASP757 4.4 11.4 1.0
CB A:VAL755 4.6 11.2 1.0
CAP A:G0H1000 4.7 14.2 0.5
CAP A:G0H1000 4.7 14.4 0.5
OAI A:G0H1000 4.7 12.4 0.5
OAI A:G0H1000 4.7 11.1 0.5
CA A:ASP757 4.7 11.0 1.0
CA A:VAL755 4.8 9.6 1.0
CG2 A:ILE675 4.9 11.3 1.0
CB A:SER756 4.9 10.9 1.0
CG2 A:ILE676 5.0 13.3 1.0

Fluorine binding site 5 out of 6 in 6hes

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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 AT050


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 AT050 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:21.7
occ:0.52
 FBK A:G0H1000 0.0 21.7 0.5
FBK A:G0H1000 0.0 21.3 0.5
CBH A:G0H1000 1.0 17.7 0.5
CBH A:G0H1000 1.0 18.2 0.5
FBJ A:G0H1000 1.7 20.9 0.5
FBI A:G0H1000 1.7 19.6 0.5
FBI A:G0H1000 1.7 19.5 0.5
FBJ A:G0H1000 1.7 21.3 0.5
CAM A:G0H1000 2.0 11.7 0.5
CAM A:G0H1000 2.0 11.9 0.5
CAL A:G0H1000 2.6 11.4 0.5
CAL A:G0H1000 2.6 11.8 0.5
CAN A:G0H1000 3.2 13.8 0.5
CAN A:G0H1000 3.2 14.7 0.5
CG2 A:ILE675 3.6 11.3 1.0
O A:VAL755 3.8 10.2 1.0
CAK A:G0H1000 4.0 12.4 0.5
CAK A:G0H1000 4.0 12.3 0.5
CD2 A:PHE670 4.2 17.3 1.0
CG2 A:ILE676 4.2 13.3 1.0
CE2 A:PHE670 4.3 17.6 1.0
CA A:SER756 4.3 9.2 1.0
CAO A:G0H1000 4.4 14.8 0.5
CAO A:G0H1000 4.4 14.9 0.5
C A:VAL755 4.4 8.8 1.0
C A:SER756 4.6 9.2 1.0
N A:SER756 4.6 9.5 1.0
CAP A:G0H1000 4.7 14.2 0.5
CAP A:G0H1000 4.7 14.4 0.5
CD2 A:LEU730 4.7 13.8 1.0
OAI A:G0H1000 4.8 12.4 0.5
OAI A:G0H1000 4.8 11.1 0.5
CD1 A:LEU730 4.8 10.8 1.0
CD1 A:ILE675 4.9 13.8 1.0
N A:ASP757 5.0 9.9 1.0
CG1 A:VAL755 5.0 12.4 1.0
CB A:ILE675 5.0 10.3 1.0

Fluorine binding site 6 out of 6 in 6hes

Go back to Fluorine Binding Sites List in 6hes
Fluorine binding site 6 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative AT050


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 AT050 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:21.3
occ:0.48
 FBK A:G0H1000 0.0 21.3 0.5
FBK A:G0H1000 0.0 21.7 0.5
CBH A:G0H1000 1.0 17.7 0.5
CBH A:G0H1000 1.0 18.2 0.5
FBJ A:G0H1000 1.7 20.9 0.5
FBI A:G0H1000 1.7 19.6 0.5
FBI A:G0H1000 1.7 19.5 0.5
FBJ A:G0H1000 1.7 21.3 0.5
CAM A:G0H1000 2.0 11.7 0.5
CAM A:G0H1000 2.0 11.9 0.5
CAL A:G0H1000 2.6 11.4 0.5
CAL A:G0H1000 2.6 11.8 0.5
CAN A:G0H1000 3.2 13.8 0.5
CAN A:G0H1000 3.2 14.7 0.5
CG2 A:ILE675 3.6 11.3 1.0
O A:VAL755 3.8 10.2 1.0
CAK A:G0H1000 4.0 12.4 0.5
CAK A:G0H1000 4.0 12.3 0.5
CD2 A:PHE670 4.2 17.3 1.0
CG2 A:ILE676 4.2 13.3 1.0
CE2 A:PHE670 4.3 17.6 1.0
CA A:SER756 4.3 9.2 1.0
CAO A:G0H1000 4.4 14.8 0.5
CAO A:G0H1000 4.4 14.9 0.5
C A:VAL755 4.4 8.8 1.0
C A:SER756 4.6 9.2 1.0
N A:SER756 4.6 9.5 1.0
CAP A:G0H1000 4.7 14.2 0.5
CAP A:G0H1000 4.7 14.4 0.5
CD2 A:LEU730 4.7 13.8 1.0
OAI A:G0H1000 4.8 12.4 0.5
OAI A:G0H1000 4.8 11.1 0.5
CD1 A:LEU730 4.8 10.8 1.0
CD1 A:ILE675 4.9 13.8 1.0
N A:ASP757 5.0 9.9 1.0
CG1 A:VAL755 5.0 12.4 1.0
CB A:ILE675 5.0 10.3 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: Tue Jul 15 12:14:32 2025

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