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Fluorine in PDB 5hu9: Crystal Structure of ABL1 in Complex with Chmfl-074

Enzymatic activity of Crystal Structure of ABL1 in Complex with Chmfl-074

All present enzymatic activity of Crystal Structure of ABL1 in Complex with Chmfl-074:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of ABL1 in Complex with Chmfl-074, PDB code: 5hu9 was solved by L.L.Kong, C.H.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.56 / 1.53
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 37.852, 108.435, 146.295, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 19.6

Other elements in 5hu9:

The structure of Crystal Structure of ABL1 in Complex with Chmfl-074 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of ABL1 in Complex with Chmfl-074 (pdb code 5hu9). 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 ABL1 in Complex with Chmfl-074, PDB code: 5hu9:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5hu9

Go back to Fluorine Binding Sites List in 5hu9
Fluorine binding site 1 out of 6 in the Crystal Structure of ABL1 in Complex with Chmfl-074


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 ABL1 in Complex with Chmfl-074 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:27.9
occ:0.97
 FAF A:66K601 0.0 27.9 1.0
CBQ A:66K601 1.3 24.4 1.0
FAG A:66K601 2.2 30.2 1.0
FAE A:66K601 2.2 23.3 0.9
CBL A:66K601 2.2 19.0 1.0
CAQ A:66K601 2.6 20.4 1.0
O A:VAL379 3.3 19.0 1.0
CD2 A:LEU298 3.4 23.2 1.0
CBJ A:66K601 3.5 23.0 1.0
CA A:ALA380 3.7 16.0 1.0
C A:VAL379 3.8 19.1 1.0
O A:HOH731 3.8 40.0 1.0
N A:ALA380 4.0 16.4 1.0
CBI A:66K601 4.0 19.8 1.0
CAZ A:66K601 4.1 25.8 1.0
C A:ALA380 4.1 17.7 1.0
CG1 A:VAL379 4.2 18.3 1.0
CG1 A:VAL299 4.3 22.1 1.0
O A:ALA380 4.5 17.6 1.0
CG A:LEU298 4.5 22.9 1.0
CB A:LEU298 4.6 20.9 1.0
CAN A:66K601 4.6 26.4 1.0
N A:ASP381 4.6 18.1 1.0
CB A:VAL379 4.7 15.4 1.0
N A:VAL299 4.7 19.3 1.0
OAC A:66K601 4.8 20.4 1.0
CAM A:66K601 4.8 24.3 1.0
CD2 A:HIS361 4.8 19.9 1.0
CBD A:66K601 4.8 21.1 1.0
CA A:VAL379 4.9 15.7 1.0
CB A:ALA380 4.9 17.3 1.0
CD1 A:ILE293 4.9 27.8 1.0
NE2 A:HIS361 5.0 21.6 1.0

Fluorine binding site 2 out of 6 in 5hu9

Go back to Fluorine Binding Sites List in 5hu9
Fluorine binding site 2 out of 6 in the Crystal Structure of ABL1 in Complex with Chmfl-074


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 ABL1 in Complex with Chmfl-074 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:30.2
occ:1.00
 FAG A:66K601 0.0 30.2 1.0
CBQ A:66K601 1.3 24.4 1.0
FAF A:66K601 2.2 27.9 1.0
FAE A:66K601 2.2 23.3 0.9
CBL A:66K601 2.3 19.0 1.0
CBJ A:66K601 2.9 23.0 1.0
CAZ A:66K601 3.0 25.8 1.0
CD2 A:HIS361 3.1 19.9 1.0
CAQ A:66K601 3.3 20.4 1.0
NE2 A:HIS361 3.6 21.6 1.0
NBO A:66K601 4.0 24.2 1.0
CAX A:66K601 4.0 21.9 1.0
CD1 A:LEU354 4.0 20.4 1.0
CG A:HIS361 4.1 18.2 1.0
CG1 A:VAL379 4.1 18.3 1.0
CAN A:66K601 4.2 26.4 1.0
CD2 A:LEU298 4.3 23.2 1.0
O A:ALA380 4.4 17.6 1.0
C A:ALA380 4.5 17.7 1.0
CBI A:66K601 4.5 19.8 1.0
CE1 A:HIS361 4.6 21.2 1.0
CA A:ALA380 4.7 16.0 1.0
CAY A:66K601 4.7 24.1 1.0
CB A:ASP381 4.8 21.1 1.0
CB A:HIS361 4.8 23.2 1.0
CAM A:66K601 4.8 24.3 1.0
ND1 A:HIS361 4.8 20.7 1.0
N A:ASP381 4.9 18.1 1.0
N A:ALA380 4.9 16.4 1.0
O A:VAL379 4.9 19.0 1.0
C A:VAL379 5.0 19.1 1.0
CD2 A:LEU354 5.0 22.3 1.0

Fluorine binding site 3 out of 6 in 5hu9

Go back to Fluorine Binding Sites List in 5hu9
Fluorine binding site 3 out of 6 in the Crystal Structure of ABL1 in Complex with Chmfl-074


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 ABL1 in Complex with Chmfl-074 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:23.3
occ:0.89
 FAE A:66K601 0.0 23.3 0.9
CBQ A:66K601 1.3 24.4 1.0
FAG A:66K601 2.2 30.2 1.0
FAF A:66K601 2.2 27.9 1.0
CBL A:66K601 2.3 19.0 1.0
CAZ A:66K601 2.7 25.8 1.0
CBJ A:66K601 2.8 23.0 1.0
CD1 A:ILE293 3.1 27.8 1.0
CAQ A:66K601 3.4 20.4 1.0
CD2 A:LEU298 3.9 23.2 1.0
CD2 A:LEU354 4.0 22.3 1.0
O A:HOH731 4.0 40.0 1.0
CAN A:66K601 4.1 26.4 1.0
NBO A:66K601 4.1 24.2 1.0
CD1 A:LEU354 4.2 20.4 1.0
CG1 A:ILE293 4.4 28.8 1.0
CG2 A:ILE293 4.5 31.6 1.0
CBI A:66K601 4.6 19.8 1.0
CG A:LEU354 4.7 21.9 1.0
CAY A:66K601 4.7 24.1 1.0
CG A:LEU298 4.8 22.9 1.0
CAX A:66K601 4.8 21.9 1.0
CAM A:66K601 4.8 24.3 1.0
CD1 A:LEU298 4.9 27.2 1.0
CB A:ILE293 5.0 30.1 1.0

Fluorine binding site 4 out of 6 in 5hu9

Go back to Fluorine Binding Sites List in 5hu9
Fluorine binding site 4 out of 6 in the Crystal Structure of ABL1 in Complex with Chmfl-074


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 ABL1 in Complex with Chmfl-074 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:36.3
occ:1.00
 FAF A:66K602 0.0 36.3 1.0
CBQ A:66K602 1.3 28.1 1.0
FAG A:66K602 2.2 26.2 1.0
FAE A:66K602 2.2 31.5 1.0
CBL A:66K602 2.2 28.2 1.0
CAQ A:66K602 2.6 22.2 1.0
CBJ A:66K602 3.5 24.4 1.0
O A:HOH733 3.6 28.4 1.0
O A:HOH907 3.9 45.6 1.0
CBI A:66K602 4.0 22.1 1.0
CAZ A:66K602 4.0 31.9 1.0
CD2 A:TYR449 4.1 28.4 1.0
CB A:TYR449 4.6 26.5 1.0
CAN A:66K602 4.6 27.3 1.0
OAC A:66K602 4.6 23.5 1.0
CG A:TYR449 4.7 22.5 1.0
CAM A:66K602 4.7 22.7 1.0
CBD A:66K602 4.8 22.5 1.0
CE2 A:TYR449 4.8 24.5 1.0

Fluorine binding site 5 out of 6 in 5hu9

Go back to Fluorine Binding Sites List in 5hu9
Fluorine binding site 5 out of 6 in the Crystal Structure of ABL1 in Complex with Chmfl-074


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 ABL1 in Complex with Chmfl-074 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:26.2
occ:1.00
 FAG A:66K602 0.0 26.2 1.0
CBQ A:66K602 1.3 28.1 1.0
FAF A:66K602 2.2 36.3 1.0
FAE A:66K602 2.2 31.5 1.0
CBL A:66K602 2.3 28.2 1.0
CBJ A:66K602 2.9 24.4 1.0
CAZ A:66K602 3.0 31.9 1.0
CAQ A:66K602 3.2 22.2 1.0
CAX A:66K602 3.6 26.5 1.0
NBO A:66K602 3.8 29.6 1.0
CAN A:66K602 4.2 27.3 1.0
CBI A:66K602 4.4 22.1 1.0
CAY A:66K602 4.7 32.5 1.0
CAM A:66K602 4.8 22.7 1.0

Fluorine binding site 6 out of 6 in 5hu9

Go back to Fluorine Binding Sites List in 5hu9
Fluorine binding site 6 out of 6 in the Crystal Structure of ABL1 in Complex with Chmfl-074


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 ABL1 in Complex with Chmfl-074 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:31.5
occ:1.00
 FAE A:66K602 0.0 31.5 1.0
CBQ A:66K602 1.3 28.1 1.0
FAF A:66K602 2.2 36.3 1.0
FAG A:66K602 2.2 26.2 1.0
CBL A:66K602 2.2 28.2 1.0
CAZ A:66K602 2.5 31.9 1.0
CBJ A:66K602 2.7 24.4 1.0
CD2 A:TYR449 3.1 28.4 1.0
CE2 A:TYR449 3.2 24.5 1.0
CAQ A:66K602 3.4 22.2 1.0
NBO A:66K602 3.8 29.6 1.0
CG A:TYR449 4.0 22.5 1.0
CAN A:66K602 4.0 27.3 1.0
CZ A:TYR449 4.2 27.8 1.0
CAX A:66K602 4.4 26.5 1.0
CAY A:66K602 4.5 32.5 1.0
CBI A:66K602 4.6 22.1 1.0
CB A:TYR449 4.6 26.5 1.0
OE1 A:GLU453 4.7 26.0 1.0
CAM A:66K602 4.8 22.7 1.0
CD1 A:TYR449 4.8 22.9 1.0
OH A:TYR449 4.9 29.6 1.0
CE1 A:TYR449 4.9 23.0 1.0

Reference:

F.Liu, B.Wang, Q.Wang, Z.Qi, C.Chen, L.L.Kong, J.Y.Chen, X.Liu, A.Wang, C.Hu, W.Wang, H.Wang, F.Wu, Y.Ruan, S.Qi, J.Liu, F.Zou, Z.Hu, W.Wang, L.Wang, S.Zhang, C.H.Yun, Z.Zhai, J.Liu, Q.Liu. Discovery and Characterization of A Novel Potent Type II Native and Mutant Bcr-Abl Inhibitor (Chmfl-074) For Chronic Myeloid Leukemia (Cml) Oncotarget V. 7 45562 2016.
ISSN: ESSN 1949-2553
PubMed: 27322145
DOI: 10.18632/ONCOTARGET.10037
Page generated: Thu Aug 1 10:03:52 2024

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