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Chlorine in PDB 3ls8: Crystal Structure of Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol

Enzymatic activity of Crystal Structure of Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol

All present enzymatic activity of Crystal Structure of Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol:
2.7.1.137;

Protein crystallography data

The structure of Crystal Structure of Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol, PDB code: 3ls8 was solved by L.Tresaugues, M.Welin, C.H.Arrowsmith, H.Berglund, C.Bountra, R.Collins, A.M.Edwards, S.Flodin, A.Flores, S.Graslund, M.Hammarstrom, I.Johansson, T.Karlberg, T.Kotenyova, P.Kraulis, M.Moche, T.Nyman, C.Persson, H.Schuler, P.Schutz, M.I.Siponen, A.G.Thorsell, S.Van Den Berg, E.Wahlberg, J.Weigelt, M.Wisniewska, P.Nordlund, Structural Genomics Consortium(Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 70.90 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 61.686, 141.151, 163.975, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 25.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol (pdb code 3ls8). 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 Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol, PDB code: 3ls8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3ls8

Go back to Chlorine Binding Sites List in 3ls8
Chlorine binding site 1 out of 4 in the Crystal Structure of Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol


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 Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:60.7
occ:1.00
 OG1 A:THR610 3.6 26.2 1.0
OE1 A:GLN620 4.0 24.1 1.0
CE1 A:PHE612 4.2 25.8 1.0
CD1 A:PHE612 4.3 26.8 1.0
O A:LEU611 4.3 24.2 1.0
O A:HOH2057 4.4 37.6 1.0
CZ A:PHE612 4.5 23.8 1.0
CG A:PHE612 4.6 24.7 1.0
CD A:GLN620 4.7 23.2 1.0
CE2 A:PHE612 4.7 23.3 1.0
CB A:GLN620 4.8 18.7 1.0
CB A:THR610 4.8 25.1 1.0
CA A:PHE612 4.8 25.8 1.0
CD2 A:PHE612 4.8 23.2 1.0
O A:HOH2058 4.8 24.2 1.0
C A:LEU611 4.8 23.4 1.0
N A:PHE612 5.0 23.6 1.0

Chlorine binding site 2 out of 4 in 3ls8

Go back to Chlorine Binding Sites List in 3ls8
Chlorine binding site 2 out of 4 in the Crystal Structure of Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol


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 Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1002

b:49.5
occ:1.00
 N A:ASN373 3.6 28.9 1.0
N A:THR372 3.7 29.1 1.0
CB A:ASN373 3.8 29.9 1.0
OG1 A:THR372 4.0 32.5 1.0
CD1 A:TRP339 4.0 35.2 1.0
CG A:TRP339 4.1 37.7 1.0
NE1 A:TRP339 4.1 32.7 1.0
CA A:TYR371 4.2 28.9 1.0
CD2 A:TRP339 4.3 35.7 1.0
CE2 A:TRP339 4.3 32.6 1.0
CA A:ASN373 4.3 29.1 1.0
O A:HIS370 4.4 31.3 1.0
C A:TYR371 4.4 28.3 1.0
O A:HOH2132 4.5 44.0 1.0
CA A:THR372 4.5 29.0 1.0
C A:THR372 4.5 28.8 1.0
CD1 A:TYR371 4.6 33.1 1.0
CB A:TRP339 4.7 41.6 1.0
CB A:TYR371 4.8 28.5 1.0
CB A:THR372 4.9 30.5 1.0
CE3 A:TRP339 5.0 36.7 1.0
CZ2 A:TRP339 5.0 30.9 1.0

Chlorine binding site 3 out of 4 in 3ls8

Go back to Chlorine Binding Sites List in 3ls8
Chlorine binding site 3 out of 4 in the Crystal Structure of Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol


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 Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1005

b:74.0
occ:1.00
 O B:HOH2229 3.8 35.8 1.0
CE1 B:PHE612 4.0 23.9 1.0
CD1 B:PHE612 4.0 25.5 1.0
OG1 B:THR610 4.1 28.3 1.0
OE1 B:GLN620 4.5 29.0 1.0
CZ B:PHE612 4.6 23.5 1.0
CG B:PHE612 4.6 26.0 1.0
O B:LEU611 4.7 26.9 1.0
CA B:PHE612 4.8 27.8 1.0
CD B:GLN620 5.0 27.5 1.0

Chlorine binding site 4 out of 4 in 3ls8

Go back to Chlorine Binding Sites List in 3ls8
Chlorine binding site 4 out of 4 in the Crystal Structure of Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol


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 Human PIK3C3 in Complex with 3-[4-(4- Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]-Phenol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1006

b:72.3
occ:1.00
 CD1 B:TRP339 3.8 77.2 1.0
N B:THR372 3.8 50.8 1.0
NE1 B:TRP339 3.8 72.3 1.0
N B:ASN373 3.8 53.3 1.0
CG B:TRP339 4.0 78.3 1.0
CB B:ASN373 4.1 56.9 1.0
CE2 B:TRP339 4.1 70.6 1.0
O B:HIS370 4.1 54.8 1.0
CD1 B:TYR371 4.1 55.2 1.0
OG1 B:THR372 4.2 57.0 1.0
CD2 B:TRP339 4.2 73.9 1.0
CA B:TYR371 4.2 49.8 1.0
C B:TYR371 4.5 48.4 1.0
CA B:ASN373 4.6 54.6 1.0
CA B:THR372 4.7 50.5 1.0
CB B:TRP339 4.7 84.0 1.0
C B:THR372 4.7 51.5 1.0
CZ2 B:TRP339 4.8 66.7 1.0
CE1 B:TYR371 4.8 58.4 1.0
CB B:TYR371 4.9 48.6 1.0
CG B:TYR371 4.9 51.4 1.0
CE3 B:TRP339 5.0 73.1 1.0

Reference:

L.Tresaugues, M.Welin, C.H.Arrowsmith, H.Berglund, C.Bountra, R.Collins, A.M.Edwards, S.Flodin, A.Flores, S.Graslund, M.Hammarstrom, I.Johansson, T.Karlberg, T.Kotenyova, P.Kraulis, M.Moche, T.Nyman, C.Persson, H.Schuler, P.Schutz, M.I.Siponen, A.G.Thorsell, S.Van Den Berg, E.Wahlberg, J.Weigelt, M.Wisniewska, P.Nordlund. Crystal Structure of Human PIK3C3 in Complex with 3-[4-(4-Morpholinyl)Thieno[3,2-D]Pyrimidin-2-Yl]- Phenol To Be Published.
Page generated: Sat Dec 12 09:53:42 2020

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