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Chlorine in PDB 3bbt: Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib

Enzymatic activity of Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib

All present enzymatic activity of Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib, PDB code: 3bbt was solved by C.Qiu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.64 / 2.80
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 102.682, 102.682, 185.124, 90.00, 90.00, 120.00
R / Rfree (%) 25.1 / 28.9

Other elements in 3bbt:

The structure of Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib (pdb code 3bbt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib, PDB code: 3bbt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3bbt

Go back to Chlorine Binding Sites List in 3bbt
Chlorine binding site 1 out of 2 in the Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl91

b:0.9
occ:1.00
CL3 B:FMM91 0.0 0.9 1.0
C36 B:FMM91 1.8 0.9 1.0
C26 B:FMM91 2.8 0.8 1.0
C38 B:FMM91 2.8 0.9 1.0
O27 B:FMM91 3.0 0.5 1.0
O B:ALA724 3.2 38.3 1.0
O B:LEU769 3.3 23.7 1.0
N B:LYS726 3.4 38.4 1.0
CB B:LYS726 3.4 38.4 1.0
C B:ALA724 3.5 38.3 1.0
CB B:THR771 3.7 23.8 1.0
N B:ILE725 3.8 38.4 1.0
C B:ILE725 3.9 38.4 1.0
CB B:ALA724 3.9 38.3 1.0
CA B:LYS726 4.0 38.5 1.0
CA B:ILE725 4.0 38.4 1.0
C25 B:FMM91 4.1 0.8 1.0
C28 B:FMM91 4.1 0.9 1.0
C23 B:FMM91 4.1 0.8 1.0
C B:LEU769 4.2 23.6 1.0
OG1 B:THR771 4.2 23.7 1.0
CG2 B:THR771 4.3 23.8 1.0
N B:THR771 4.3 23.9 1.0
CA B:ALA724 4.3 38.3 1.0
C24 B:FMM91 4.6 0.8 1.0
CA B:THR771 4.6 24.0 1.0
O B:ILE725 4.7 38.6 1.0
C B:VAL770 4.7 23.8 1.0
CG B:LYS726 4.7 38.4 1.0
CA B:VAL770 4.8 23.6 1.0
CB B:LEU769 4.9 23.5 1.0
N B:VAL770 4.9 23.6 1.0
CG1 B:VAL707 4.9 38.4 1.0
CD B:LYS726 4.9 38.4 1.0

Chlorine binding site 2 out of 2 in 3bbt

Go back to Chlorine Binding Sites List in 3bbt
Chlorine binding site 2 out of 2 in the Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl91

b:0.8
occ:1.00
CL3 D:FMM91 0.0 0.8 1.0
C36 D:FMM91 1.8 0.7 1.0
C26 D:FMM91 2.7 0.6 1.0
C38 D:FMM91 2.8 0.7 1.0
O27 D:FMM91 2.9 0.3 1.0
OG1 D:THR771 3.1 23.6 1.0
O D:ALA724 3.1 38.3 1.0
O D:LEU769 3.3 23.8 1.0
N D:LYS726 3.6 38.4 1.0
CB D:LYS726 3.6 38.5 1.0
C D:ALA724 3.7 38.3 1.0
N D:THR771 3.8 24.1 1.0
C D:LEU769 3.9 23.7 1.0
CB D:THR771 4.0 23.9 1.0
C25 D:FMM91 4.1 0.7 1.0
CG2 D:THR771 4.1 24.0 1.0
C23 D:FMM91 4.1 0.6 1.0
C28 D:FMM91 4.1 99.7 1.0
CB D:ALA724 4.2 38.3 1.0
CA D:LYS726 4.2 38.5 1.0
C D:ILE725 4.2 38.3 1.0
CA D:VAL770 4.2 23.8 1.0
N D:ILE725 4.2 38.2 1.0
CA D:ILE725 4.3 38.3 1.0
N D:VAL770 4.3 23.7 1.0
C D:VAL770 4.3 23.9 1.0
CA D:THR771 4.5 24.1 1.0
CB D:LEU769 4.5 23.5 1.0
CA D:ALA724 4.6 38.5 1.0
C24 D:FMM91 4.6 0.7 1.0
CA D:LEU769 4.9 23.6 1.0
CG D:LYS726 4.9 38.5 1.0

Reference:

C.Qiu, M.K.Tarrant, S.H.Choi, A.Sathyamurthy, R.Bose, S.Banjade, A.Pal, W.G.Bornmann, M.A.Lemmon, P.A.Cole, D.J.Leahy. Mechanism of Activation and Inhibition of the HER4/ERBB4 Kinase. Structure V. 16 460 2008.
ISSN: ISSN 0969-2126
PubMed: 18334220
DOI: 10.1016/J.STR.2007.12.016
Page generated: Sat Dec 12 09:33:03 2020

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