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Fluorine in PDB 6hex: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATMM006

Protein crystallography data

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATMM006, PDB code: 6hex 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) 31.09 / 1.41
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 32.831, 107.218, 40.533, 90.00, 108.76, 90.00
R / Rfree (%) 15.9 / 17.9

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 ATMM006 (pdb code 6hex). 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 ATMM006, PDB code: 6hex:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6hex

Go back to Fluorine Binding Sites List in 6hex
Fluorine binding site 1 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATMM006


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 ATMM006 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:19.8
occ:0.51
 FBI A:G021000 0.0 19.8 0.5
FBI A:G021000 0.1 20.7 0.5
CBG A:G021000 1.1 20.2 0.5
CBG A:G021000 1.1 20.6 0.5
FBJ A:G021000 1.9 22.4 0.5
FBK A:G021000 1.9 18.7 0.5
FBK A:G021000 1.9 19.1 0.5
FBJ A:G021000 2.0 15.6 0.5
CBC A:G021000 2.1 16.0 0.5
CBC A:G021000 2.1 15.4 0.5
CBE A:G021000 2.7 13.4 0.5
CBE A:G021000 2.7 12.5 0.5
CBB A:G021000 3.3 17.3 0.5
CBB A:G021000 3.3 16.5 0.5
O A:VAL755 3.6 10.4 1.0
CG2 A:ILE675 3.6 12.0 1.0
CG2 A:ILE676 3.9 14.7 0.5
CBA A:G021000 4.0 13.0 0.5
CG2 A:ILE676 4.0 13.6 0.5
CBA A:G021000 4.0 12.1 0.5
CA A:SER756 4.2 8.4 1.0
C A:VAL755 4.3 10.2 1.0
CD2 A:PHE670 4.3 22.7 1.0
CBD A:G021000 4.4 14.3 0.5
CBD A:G021000 4.4 16.2 0.5
CE2 A:PHE670 4.5 18.2 1.0
C A:SER756 4.5 11.6 1.0
N A:SER756 4.5 9.3 1.0
OBH A:G021000 4.7 9.3 0.5
CBF A:G021000 4.7 15.6 0.5
CBF A:G021000 4.7 15.6 0.5
OBH A:G021000 4.8 15.1 0.5
N A:ASP757 4.8 11.0 1.0
N A:ILE676 4.9 10.2 0.5
N A:ILE676 4.9 10.0 0.5
CD2 A:LEU730 4.9 11.3 1.0
CD1 A:LEU730 5.0 12.8 1.0
CB A:ILE675 5.0 10.6 1.0
NAZ A:G021000 5.0 14.2 0.5

Fluorine binding site 2 out of 6 in 6hex

Go back to Fluorine Binding Sites List in 6hex
Fluorine binding site 2 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATMM006


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 ATMM006 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:20.7
occ:0.49
 FBI A:G021000 0.0 20.7 0.5
FBI A:G021000 0.1 19.8 0.5
CBG A:G021000 1.1 20.2 0.5
CBG A:G021000 1.2 20.6 0.5
FBK A:G021000 1.9 18.7 0.5
FBK A:G021000 1.9 19.1 0.5
FBJ A:G021000 1.9 22.4 0.5
FBJ A:G021000 2.0 15.6 0.5
CBC A:G021000 2.1 15.4 0.5
CBC A:G021000 2.1 16.0 0.5
CBE A:G021000 2.6 13.4 0.5
CBE A:G021000 2.6 12.5 0.5
CBB A:G021000 3.3 17.3 0.5
CBB A:G021000 3.3 16.5 0.5
O A:VAL755 3.6 10.4 1.0
CG2 A:ILE675 3.6 12.0 1.0
CG2 A:ILE676 3.9 14.7 0.5
CG2 A:ILE676 4.0 13.6 0.5
CBA A:G021000 4.0 13.0 0.5
CBA A:G021000 4.0 12.1 0.5
CA A:SER756 4.1 8.4 1.0
C A:VAL755 4.3 10.2 1.0
CD2 A:PHE670 4.4 22.7 1.0
CBD A:G021000 4.4 14.3 0.5
CBD A:G021000 4.4 16.2 0.5
C A:SER756 4.5 11.6 1.0
N A:SER756 4.5 9.3 1.0
CE2 A:PHE670 4.5 18.2 1.0
OBH A:G021000 4.6 9.3 0.5
CBF A:G021000 4.7 15.6 0.5
CBF A:G021000 4.7 15.6 0.5
OBH A:G021000 4.7 15.1 0.5
N A:ASP757 4.8 11.0 1.0
N A:ILE676 4.8 10.2 0.5
N A:ILE676 4.8 10.0 0.5
NAZ A:G021000 5.0 14.2 0.5
CD2 A:LEU730 5.0 11.3 1.0
CB A:ILE675 5.0 10.6 1.0

Fluorine binding site 3 out of 6 in 6hex

Go back to Fluorine Binding Sites List in 6hex
Fluorine binding site 3 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATMM006


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 ATMM006 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:15.6
occ:0.51
 FBJ A:G021000 0.0 15.6 0.5
FBJ A:G021000 0.2 22.4 0.5
CBG A:G021000 1.2 20.6 0.5
CBG A:G021000 1.3 20.2 0.5
FBK A:G021000 2.0 18.7 0.5
FBK A:G021000 2.0 19.1 0.5
FBI A:G021000 2.0 19.8 0.5
FBI A:G021000 2.0 20.7 0.5
CBC A:G021000 2.2 16.0 0.5
CBC A:G021000 2.3 15.4 0.5
CBB A:G021000 2.5 16.5 0.5
CBB A:G021000 2.6 17.3 0.5
CBE A:G021000 3.5 12.5 0.5
CBE A:G021000 3.6 13.4 0.5
CE2 A:TYR735 3.7 11.6 1.0
CD1 A:LEU730 3.8 12.8 1.0
CE2 A:PHE670 3.8 18.2 1.0
CD2 A:LEU730 3.9 11.3 1.0
CBD A:G021000 3.9 14.3 0.5
CBD A:G021000 4.0 16.2 0.5
CD2 A:TYR735 4.2 11.9 1.0
CD2 A:PHE670 4.2 22.7 1.0
CD2 A:HIS737 4.4 11.7 1.0
CZ A:TYR735 4.5 12.4 1.0
CG A:LEU730 4.5 9.6 1.0
CBA A:G021000 4.6 12.1 0.5
O A:HOH1119 4.7 14.8 1.0
CBA A:G021000 4.7 13.0 0.5
CG2 A:ILE675 4.7 12.0 1.0
OH A:TYR735 4.7 15.4 1.0
CZ A:PHE670 4.8 18.1 1.0
CBF A:G021000 4.8 15.6 0.5
NE2 A:HIS737 4.9 11.8 1.0
CBF A:G021000 4.9 15.6 0.5
CG1 A:VAL755 5.0 11.6 1.0

Fluorine binding site 4 out of 6 in 6hex

Go back to Fluorine Binding Sites List in 6hex
Fluorine binding site 4 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATMM006


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 ATMM006 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:22.4
occ:0.49
 FBJ A:G021000 0.0 22.4 0.5
FBJ A:G021000 0.2 15.6 0.5
CBG A:G021000 1.1 20.6 0.5
CBG A:G021000 1.2 20.2 0.5
FBI A:G021000 1.9 19.8 0.5
FBK A:G021000 1.9 18.7 0.5
FBK A:G021000 1.9 19.1 0.5
FBI A:G021000 1.9 20.7 0.5
CBC A:G021000 2.0 16.0 0.5
CBC A:G021000 2.1 15.4 0.5
CBB A:G021000 2.4 16.5 0.5
CBB A:G021000 2.5 17.3 0.5
CBE A:G021000 3.3 12.5 0.5
CBE A:G021000 3.4 13.4 0.5
CBD A:G021000 3.8 14.3 0.5
CE2 A:PHE670 3.8 18.2 1.0
CE2 A:TYR735 3.8 11.6 1.0
CBD A:G021000 3.9 16.2 0.5
CD1 A:LEU730 4.0 12.8 1.0
CD2 A:LEU730 4.0 11.3 1.0
CD2 A:PHE670 4.2 22.7 1.0
CD2 A:TYR735 4.3 11.9 1.0
CBA A:G021000 4.4 12.1 0.5
CD2 A:HIS737 4.5 11.7 1.0
CZ A:TYR735 4.5 12.4 1.0
CBA A:G021000 4.5 13.0 0.5
CBF A:G021000 4.6 15.6 0.5
CG A:LEU730 4.7 9.6 1.0
CBF A:G021000 4.7 15.6 0.5
O A:HOH1119 4.7 14.8 1.0
OH A:TYR735 4.7 15.4 1.0
CG2 A:ILE675 4.7 12.0 1.0
CZ A:PHE670 4.8 18.1 1.0
NE2 A:HIS737 4.9 11.8 1.0
O A:VAL755 5.0 10.4 1.0

Fluorine binding site 5 out of 6 in 6hex

Go back to Fluorine Binding Sites List in 6hex
Fluorine binding site 5 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATMM006


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 ATMM006 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:18.7
occ:0.51
 FBK A:G021000 0.0 18.7 0.5
FBK A:G021000 0.0 19.1 0.5
CBG A:G021000 1.1 20.6 0.5
CBG A:G021000 1.1 20.2 0.5
FBI A:G021000 1.9 19.8 0.5
FBI A:G021000 1.9 20.7 0.5
FBJ A:G021000 1.9 22.4 0.5
FBJ A:G021000 2.0 15.6 0.5
CBC A:G021000 2.1 16.0 0.5
CBC A:G021000 2.1 15.4 0.5
CBE A:G021000 2.9 12.5 0.5
CBE A:G021000 2.9 13.4 0.5
CBB A:G021000 3.0 17.3 0.5
CBB A:G021000 3.0 16.5 0.5
C A:SER756 3.3 11.6 1.0
CA A:SER756 3.4 8.4 1.0
O A:SER756 3.4 10.5 1.0
N A:SER756 3.7 9.3 1.0
O A:VAL755 3.7 10.4 1.0
N A:ASP757 3.8 11.0 1.0
NE2 A:HIS737 3.8 11.8 1.0
CD2 A:HIS737 3.8 11.7 1.0
C A:VAL755 3.8 10.2 1.0
CG1 A:VAL755 3.9 11.6 1.0
CBA A:G021000 4.2 12.1 0.5
CB A:ASP757 4.2 12.8 1.0
CBA A:G021000 4.2 13.0 0.5
CBD A:G021000 4.2 16.2 0.5
CBD A:G021000 4.2 14.3 0.5
CD1 A:LEU730 4.5 12.8 1.0
CA A:ASP757 4.6 12.6 1.0
CB A:VAL755 4.7 10.7 1.0
CBF A:G021000 4.7 15.6 0.5
CBF A:G021000 4.7 15.6 0.5
OBH A:G021000 4.7 9.3 0.5
OBH A:G021000 4.8 15.1 0.5
O A:HOH1119 4.8 14.8 1.0
CA A:VAL755 4.9 9.5 1.0
CB A:SER756 4.9 11.2 1.0
CE1 A:HIS737 5.0 11.1 1.0
CG2 A:ILE676 5.0 14.7 0.5

Fluorine binding site 6 out of 6 in 6hex

Go back to Fluorine Binding Sites List in 6hex
Fluorine binding site 6 out of 6 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with the Nvp-BHG712 Derivative ATMM006


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 ATMM006 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:19.1
occ:0.49
 FBK A:G021000 0.0 19.1 0.5
FBK A:G021000 0.0 18.7 0.5
CBG A:G021000 1.1 20.6 0.5
CBG A:G021000 1.1 20.2 0.5
FBI A:G021000 1.9 19.8 0.5
FBI A:G021000 1.9 20.7 0.5
FBJ A:G021000 1.9 22.4 0.5
FBJ A:G021000 2.0 15.6 0.5
CBC A:G021000 2.0 16.0 0.5
CBC A:G021000 2.1 15.4 0.5
CBE A:G021000 2.9 12.5 0.5
CBE A:G021000 2.9 13.4 0.5
CBB A:G021000 3.0 17.3 0.5
CBB A:G021000 3.0 16.5 0.5
C A:SER756 3.2 11.6 1.0
CA A:SER756 3.4 8.4 1.0
O A:SER756 3.4 10.5 1.0
N A:SER756 3.7 9.3 1.0
O A:VAL755 3.7 10.4 1.0
N A:ASP757 3.7 11.0 1.0
NE2 A:HIS737 3.8 11.8 1.0
CD2 A:HIS737 3.8 11.7 1.0
C A:VAL755 3.8 10.2 1.0
CG1 A:VAL755 3.9 11.6 1.0
CBA A:G021000 4.2 12.1 0.5
CB A:ASP757 4.2 12.8 1.0
CBA A:G021000 4.2 13.0 0.5
CBD A:G021000 4.2 16.2 0.5
CBD A:G021000 4.2 14.3 0.5
CD1 A:LEU730 4.5 12.8 1.0
CA A:ASP757 4.5 12.6 1.0
CB A:VAL755 4.7 10.7 1.0
CBF A:G021000 4.7 15.6 0.5
CBF A:G021000 4.7 15.6 0.5
OBH A:G021000 4.7 9.3 0.5
OBH A:G021000 4.8 15.1 0.5
O A:HOH1119 4.8 14.8 1.0
CB A:SER756 4.9 11.2 1.0
CA A:VAL755 4.9 9.5 1.0
CE1 A:HIS737 5.0 11.1 1.0
CG2 A:ILE676 5.0 14.7 0.5

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 21:04:24 2024

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