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Chlorine in PDB 3pj1: Crystal Structure of Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One

Enzymatic activity of Crystal Structure of Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One

All present enzymatic activity of Crystal Structure of Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One, PDB code: 3pj1 was solved by A.Kuglstatter, A.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.00
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 71.728, 104.818, 38.170, 90.00, 90.00, 90.00
R / Rfree (%) 22.1 / 25.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One (pdb code 3pj1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One, PDB code: 3pj1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3pj1

Go back to Chlorine Binding Sites List in 3pj1
Chlorine binding site 1 out of 4 in the Crystal Structure of Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One


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 Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:26.5
occ:1.00
 CL72 A:LHL1 0.0 26.5 1.0
C72 A:LHL1 1.8 26.8 1.0
C71 A:LHL1 2.8 26.4 1.0
C73 A:LHL1 2.8 27.2 1.0
N7 A:LHL1 2.9 25.9 1.0
C8 A:LHL1 3.2 26.4 1.0
N A:LYS430 3.5 34.4 1.0
O A:ALA428 3.5 30.3 1.0
C A:ALA428 3.5 30.9 1.0
C6 A:LHL1 3.6 26.1 1.0
CB A:ALA428 3.6 30.5 1.0
CB A:LYS430 3.7 35.7 1.0
OG1 A:THR474 3.7 21.1 1.0
N A:ILE429 3.7 31.6 1.0
C A:ILE429 3.8 33.4 1.0
O A:ILE472 3.9 25.5 1.0
CG1 A:VAL416 4.0 31.6 1.0
O6 A:LHL1 4.0 25.9 1.0
CA A:ILE429 4.0 32.5 1.0
C76 A:LHL1 4.0 27.0 1.0
CA A:LYS430 4.1 35.7 1.0
C74 A:LHL1 4.1 27.1 1.0
C9 A:LHL1 4.1 26.0 1.0
CA A:ALA428 4.2 30.5 1.0
CG2 A:THR474 4.4 21.6 1.0
N5 A:LHL1 4.4 25.9 1.0
O A:ILE429 4.5 33.4 1.0
C75 A:LHL1 4.6 27.1 1.0
CB A:THR474 4.6 21.6 1.0
C4 A:LHL1 4.6 25.8 1.0
N A:THR474 4.6 22.3 1.0
CG2 A:VAL416 4.8 31.4 1.0
C A:ILE472 4.9 25.8 1.0
CG A:LYS430 5.0 36.0 1.0
CB A:VAL416 5.0 31.7 1.0
C10 A:LHL1 5.0 25.7 1.0

Chlorine binding site 2 out of 4 in 3pj1

Go back to Chlorine Binding Sites List in 3pj1
Chlorine binding site 2 out of 4 in the Crystal Structure of Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One


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 Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:29.3
occ:1.00
 CL76 A:LHL1 0.0 29.3 1.0
C76 A:LHL1 1.8 27.0 1.0
C71 A:LHL1 2.7 26.4 1.0
C75 A:LHL1 2.8 27.1 1.0
OG A:SER538 2.8 23.6 1.0
N7 A:LHL1 3.0 25.9 1.0
OD2 A:ASP539 3.4 32.3 1.0
C6 A:LHL1 3.5 26.1 1.0
O6 A:LHL1 3.5 25.9 1.0
O A:HOH80 3.7 37.9 1.0
C8 A:LHL1 3.8 26.4 1.0
N A:ASP539 3.8 25.7 1.0
C72 A:LHL1 4.0 26.8 1.0
C74 A:LHL1 4.1 27.1 1.0
CB A:SER538 4.2 22.1 1.0
O A:HOH77 4.2 29.7 1.0
CG A:ASP539 4.4 30.0 1.0
CA A:ASP539 4.4 27.8 1.0
OE2 A:GLU445 4.4 36.6 1.0
N5 A:LHL1 4.5 25.9 1.0
C73 A:LHL1 4.6 27.2 1.0
CG1 A:VAL458 4.7 19.2 1.0
C9 A:LHL1 4.7 26.0 1.0
CA A:SER538 4.7 22.3 1.0
C A:SER538 4.8 23.6 1.0
CD1 A:LEU528 4.8 16.3 1.0
C4 A:LHL1 5.0 25.8 1.0

Chlorine binding site 3 out of 4 in 3pj1

Go back to Chlorine Binding Sites List in 3pj1
Chlorine binding site 3 out of 4 in the Crystal Structure of Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2

b:58.5
occ:1.00
 CL72 A:LHL2 0.0 58.5 1.0
C72 A:LHL2 1.8 58.3 1.0
C73 A:LHL2 2.8 58.4 1.0
C71 A:LHL2 2.8 57.9 1.0
N7 A:LHL2 3.0 57.8 1.0
C8 A:LHL2 3.3 57.7 1.0
CE1 A:TYR425 3.4 35.9 1.0
C6 A:LHL2 3.8 57.7 1.0
CD1 A:TYR425 4.0 35.4 1.0
C74 A:LHL2 4.1 58.3 1.0
C76 A:LHL2 4.1 58.3 1.0
CZ A:TYR425 4.2 35.9 1.0
C9 A:LHL2 4.2 57.6 1.0
O6 A:LHL2 4.3 57.6 1.0
OH A:TYR425 4.4 36.0 1.0
C75 A:LHL2 4.6 58.3 1.0
OE1 A:GLN424 4.6 38.8 1.0
N5 A:LHL2 4.7 57.6 1.0
C4 A:LHL2 4.8 57.6 1.0

Chlorine binding site 4 out of 4 in 3pj1

Go back to Chlorine Binding Sites List in 3pj1
Chlorine binding site 4 out of 4 in the Crystal Structure of Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Btk Kinase Domain Complexed with 3-(2,6-Dichloro- Phenyl)-7-[4-(2-Diethylamino-Ethoxy)-Phenylamino]-1-Methyl-3,4- Dihydro-1H-Pyrimido[4,5-D]Pyrimidin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2

b:58.4
occ:1.00
 CL76 A:LHL2 0.0 58.4 1.0
C76 A:LHL2 1.8 58.3 1.0
C75 A:LHL2 2.8 58.3 1.0
C71 A:LHL2 2.8 57.9 1.0
O A:HOH83 2.8 46.3 1.0
N7 A:LHL2 3.1 57.8 1.0
O6 A:LHL2 3.4 57.6 1.0
C6 A:LHL2 3.4 57.7 1.0
OH A:TYR461 3.7 25.3 1.0
C8 A:LHL2 3.9 57.7 1.0
O A:HOH24 3.9 24.8 1.0
C74 A:LHL2 4.1 58.3 1.0
C72 A:LHL2 4.1 58.3 1.0
O A:HOH1080 4.2 37.8 1.0
O A:HOH1060 4.3 36.8 1.0
N5 A:LHL2 4.4 57.6 1.0
C73 A:LHL2 4.6 58.4 1.0
C9 A:LHL2 4.8 57.6 1.0
CZ A:TYR461 4.9 24.8 1.0

Reference:

A.Kuglstatter, A.Wong, S.Tsing, S.W.Lee, Y.Lou, A.G.Villasenor, J.M.Bradshaw, D.Shaw, J.W.Barnett, M.F.Browner. Insights Into the Conformational Flexibility of Bruton'S Tyrosine Kinase From Multiple Ligand Complex Structures. Protein Sci. V. 20 428 2011.
ISSN: ISSN 0961-8368
PubMed: 21280133
DOI: 10.1002/PRO.575
Page generated: Sun Jul 21 02:25:39 2024

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