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Fluorine in PDB 2hiw: Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor

Enzymatic activity of Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor

All present enzymatic activity of Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor, PDB code: 2hiw was solved by C.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 83.04 / 2.20
Space group P 41
Cell size a, b, c (Å), α, β, γ (°) 41.485, 41.485, 332.602, 90.00, 90.00, 90.00
R / Rfree (%) 24.3 / 30.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor (pdb code 2hiw). 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 Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor, PDB code: 2hiw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2hiw

Go back to Fluorine Binding Sites List in 2hiw
Fluorine binding site 1 out of 6 in the Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor


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 Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F531

b:19.8
occ:1.00
 FBE A:7MP531 0.0 19.8 1.0
CBD A:7MP531 1.3 19.0 1.0
FBF A:7MP531 2.1 19.7 1.0
FBG A:7MP531 2.2 18.5 1.0
CBB A:7MP531 2.3 18.4 1.0
CBC A:7MP531 2.9 17.9 1.0
NE2 A:HIS379 3.2 14.3 1.0
CD2 A:HIS379 3.2 13.7 1.0
CBA A:7MP531 3.4 18.8 1.0
C A:ALA398 3.4 8.5 1.0
O A:ALA398 3.4 8.4 1.0
CA A:ALA398 3.6 7.9 1.0
N A:ALA398 4.0 7.8 1.0
N A:ASP399 4.0 8.9 1.0
CG1 A:VAL397 4.0 7.2 1.0
CB A:ASP399 4.0 9.1 1.0
O A:VAL397 4.1 7.3 1.0
C A:VAL397 4.2 7.5 1.0
CAX A:7MP531 4.2 18.0 1.0
O A:HOH49 4.4 10.4 1.0
CE1 A:HIS379 4.4 13.1 1.0
CG A:HIS379 4.4 13.7 1.0
CD2 A:LEU316 4.6 8.8 1.0
CAZ A:7MP531 4.6 18.4 1.0
CA A:ASP399 4.6 9.1 1.0
CAY A:7MP531 4.9 18.1 1.0
CD2 A:LEU372 4.9 9.1 1.0
CB A:VAL397 4.9 7.8 1.0
ND1 A:HIS379 5.0 13.0 1.0

Fluorine binding site 2 out of 6 in 2hiw

Go back to Fluorine Binding Sites List in 2hiw
Fluorine binding site 2 out of 6 in the Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor


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 Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F531

b:19.7
occ:1.00
 FBF A:7MP531 0.0 19.7 1.0
CBD A:7MP531 1.3 19.0 1.0
FBE A:7MP531 2.1 19.8 1.0
FBG A:7MP531 2.2 18.5 1.0
CBB A:7MP531 2.3 18.4 1.0
CBA A:7MP531 2.7 18.8 1.0
O A:HOH49 3.6 10.4 1.0
CBC A:7MP531 3.6 17.9 1.0
CD2 A:HIS379 3.8 13.7 1.0
CD1 A:ILE311 4.0 13.2 1.0
CAZ A:7MP531 4.1 18.4 1.0
CD2 A:LEU372 4.4 9.1 1.0
NE2 A:HIS379 4.4 14.3 1.0
CG A:HIS379 4.7 13.7 1.0
CD1 A:LEU372 4.7 11.4 1.0
CAX A:7MP531 4.8 18.0 1.0
CG A:LEU372 4.8 11.5 1.0
CAY A:7MP531 4.9 18.1 1.0
CB A:ASP399 5.0 9.1 1.0

Fluorine binding site 3 out of 6 in 2hiw

Go back to Fluorine Binding Sites List in 2hiw
Fluorine binding site 3 out of 6 in the Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor


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 Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F531

b:18.5
occ:1.00
 FBG A:7MP531 0.0 18.5 1.0
CBD A:7MP531 1.3 19.0 1.0
FBE A:7MP531 2.2 19.8 1.0
FBF A:7MP531 2.2 19.7 1.0
CBB A:7MP531 2.3 18.4 1.0
CBC A:7MP531 3.0 17.9 1.0
CD1 A:ILE311 3.4 13.2 1.0
CBA A:7MP531 3.4 18.8 1.0
CD2 A:LEU316 3.8 8.8 1.0
CD1 A:LEU316 4.1 8.9 1.0
O A:VAL397 4.3 7.3 1.0
CAX A:7MP531 4.3 18.0 1.0
CG A:LEU316 4.3 6.9 1.0
CB A:LEU316 4.5 6.7 1.0
CAZ A:7MP531 4.6 18.4 1.0
CA A:ALA398 4.7 7.9 1.0
CG1 A:ILE311 4.7 13.0 1.0
C A:VAL397 4.9 7.5 1.0
CAY A:7MP531 4.9 18.1 1.0
CD2 A:LEU372 5.0 9.1 1.0
C A:ALA398 5.0 8.5 1.0

Fluorine binding site 4 out of 6 in 2hiw

Go back to Fluorine Binding Sites List in 2hiw
Fluorine binding site 4 out of 6 in the Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor


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 Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F531

b:21.5
occ:1.00
 FBE B:7MP531 0.0 21.5 1.0
CBD B:7MP531 1.3 21.4 1.0
FBF B:7MP531 2.1 23.1 1.0
FBG B:7MP531 2.2 22.5 1.0
CBB B:7MP531 2.3 21.6 1.0
CBC B:7MP531 2.9 21.0 1.0
CBA B:7MP531 3.3 21.2 1.0
NE2 B:HIS379 3.3 11.8 1.0
C B:ALA398 3.4 11.7 1.0
CD2 B:HIS379 3.5 11.9 1.0
O B:ALA398 3.5 11.5 1.0
CA B:ALA398 3.6 11.3 1.0
CB B:ASP399 3.9 13.5 1.0
N B:ASP399 4.0 12.4 1.0
N B:ALA398 4.0 10.7 1.0
CG1 B:VAL397 4.1 10.7 1.0
O B:VAL397 4.2 9.9 1.0
CAX B:7MP531 4.2 20.9 1.0
C B:VAL397 4.2 10.3 1.0
CD2 B:LEU316 4.4 6.3 1.0
CE1 B:HIS379 4.5 11.2 1.0
CAZ B:7MP531 4.5 20.9 1.0
CA B:ASP399 4.5 13.1 1.0
CG B:HIS379 4.6 12.9 1.0
CAY B:7MP531 4.8 21.0 1.0
CD1 B:ILE311 4.9 18.0 1.0
CB B:VAL397 5.0 10.1 1.0
CD2 B:LEU372 5.0 12.8 1.0
CG B:ASP399 5.0 13.4 1.0

Fluorine binding site 5 out of 6 in 2hiw

Go back to Fluorine Binding Sites List in 2hiw
Fluorine binding site 5 out of 6 in the Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor


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 Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F531

b:23.1
occ:1.00
 FBF B:7MP531 0.0 23.1 1.0
CBD B:7MP531 1.3 21.4 1.0
FBG B:7MP531 2.1 22.5 1.0
FBE B:7MP531 2.1 21.5 1.0
CBB B:7MP531 2.3 21.6 1.0
CBA B:7MP531 2.8 21.2 1.0
CD1 B:ILE311 3.2 18.0 1.0
CBC B:7MP531 3.6 21.0 1.0
CAZ B:7MP531 4.2 20.9 1.0
O B:HOH213 4.2 28.8 1.0
CD2 B:LEU372 4.3 12.8 1.0
CD1 B:LEU372 4.5 10.6 1.0
CD2 B:HIS379 4.5 11.9 1.0
CD2 B:LEU316 4.5 6.3 1.0
CG1 B:ILE311 4.7 16.7 1.0
CAX B:7MP531 4.7 20.9 1.0
CG B:LEU372 4.9 12.3 1.0
NE2 B:HIS379 4.9 11.8 1.0
CD1 B:LEU316 4.9 7.8 1.0
CAY B:7MP531 5.0 21.0 1.0

Fluorine binding site 6 out of 6 in 2hiw

Go back to Fluorine Binding Sites List in 2hiw
Fluorine binding site 6 out of 6 in the Crystal Structure of Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor


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 Inactive Conformation Abl Kinase Catalytic Domain Complexed with Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F531

b:22.5
occ:1.00
 FBG B:7MP531 0.0 22.5 1.0
CBD B:7MP531 1.3 21.4 1.0
FBF B:7MP531 2.1 23.1 1.0
FBE B:7MP531 2.2 21.5 1.0
CBB B:7MP531 2.3 21.6 1.0
CBC B:7MP531 2.8 21.0 1.0
CD1 B:ILE311 3.2 18.0 1.0
CBA B:7MP531 3.5 21.2 1.0
CD2 B:LEU316 3.7 6.3 1.0
O B:VAL397 3.9 9.9 1.0
O B:HOH42 3.9 11.1 1.0
CAX B:7MP531 4.1 20.9 1.0
CB B:LEU316 4.2 7.9 1.0
CG B:LEU316 4.3 7.7 1.0
CA B:ALA398 4.3 11.3 1.0
CD1 B:LEU316 4.4 7.8 1.0
CG1 B:VAL317 4.4 9.8 1.0
CG1 B:ILE311 4.6 16.7 1.0
C B:VAL397 4.6 10.3 1.0
CAZ B:7MP531 4.6 20.9 1.0
N B:VAL317 4.7 9.0 1.0
C B:ALA398 4.7 11.7 1.0
N B:ALA398 4.8 10.7 1.0
CA B:LEU316 4.8 8.0 1.0
CAY B:7MP531 4.9 21.0 1.0

Reference:

B.Okram, A.Nagle, F.J.Adrian, C.Lee, P.Ren, X.Wang, T.Sim, Y.Xie, X.Wang, G.Xia, G.Spraggon, M.Warmuth, Y.Liu, N.S.Gray. A General Strategy For Creating Chem.Biol. V. 13 779 2006.
ISSN: ISSN 1074-5521
PubMed: 16873026
DOI: 10.1016/J.CHEMBIOL.2006.05.015
Page generated: Sun Dec 13 11:36:51 2020

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