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
Go back to
Fluorine Binding Sites List in 6hew
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 Sites List in 6hew
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 Sites List in 6hew
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 Sites List in 6hew
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
Go back to
Fluorine Binding Sites List in 6hew
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
Go back to
Fluorine Binding Sites List in 6hew
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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