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Chlorine in PDB 2oaw: Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3

Protein crystallography data

The structure of Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3, PDB code: 2oaw was solved by A.G.Gabdoulkhakov, L.V.Gushchina, A.D.Nikulin, S.V.Nikonov, A.R.Viguera, L.Serrano, V.V.Filimonov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.64 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.470, 57.550, 101.390, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 26.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3 (pdb code 2oaw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3, PDB code: 2oaw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 2oaw

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Chlorine binding site 1 out of 9 in the Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl5005

b:32.1
occ:1.00
 O B:HOH5044 2.9 28.7 1.0
N A:ASP1014 3.3 20.0 1.0
CA A:TYR1013 3.8 19.0 1.0
CG A:ASP1014 3.9 24.2 1.0
CB A:TYR1013 3.9 18.5 1.0
C A:TYR1013 4.0 19.0 1.0
OD1 A:ASP1014 4.0 23.1 1.0
CB A:ASP1014 4.1 22.0 1.0
CB A:LYS1027 4.2 22.9 1.0
CD A:LYS1027 4.2 27.5 1.0
OD2 A:ASP1014 4.2 28.8 1.0
CA A:ASP1014 4.3 21.4 1.0
CG A:LYS1027 4.6 24.5 1.0
O B:HOH5021 4.7 24.6 1.0
NZ B:LYS2018 4.7 15.5 1.0
O B:HOH5043 4.8 36.6 1.0
CD1 A:TYR1013 4.9 18.6 1.0
CG A:TYR1013 5.0 19.8 1.0

Chlorine binding site 2 out of 9 in 2oaw

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Chlorine binding site 2 out of 9 in the Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl5006

b:38.8
occ:1.00
 N A:LYS1068 3.0 23.5 1.0
O A:HOH5009 3.7 23.9 1.0
CH2 A:TRP1042 3.7 21.5 1.0
CA A:LYS1067 3.7 22.9 1.0
CD A:LYS1068 3.8 27.2 1.0
CB A:LYS1068 3.8 24.8 1.0
C A:LYS1067 3.8 22.3 1.0
CA A:LYS1068 4.0 24.3 1.0
CZ3 A:TRP1042 4.1 22.1 1.0
NZ A:LYS1067 4.1 37.3 1.0
O A:VAL1066 4.2 19.6 1.0
CG A:LYS1068 4.2 25.9 1.0
CG A:LYS1067 4.3 27.5 1.0
O B:HOH5023 4.4 36.8 1.0
CB A:LYS1067 4.6 23.9 1.0
N A:LYS1067 4.8 21.4 1.0
O A:HOH5024 4.8 25.1 1.0
C A:VAL1066 4.9 21.1 1.0
O A:LYS1068 4.9 24.9 1.0
CZ2 A:TRP1042 4.9 21.9 1.0
C A:LYS1068 5.0 25.8 1.0

Chlorine binding site 3 out of 9 in 2oaw

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Chlorine binding site 3 out of 9 in the Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl5001

b:28.3
occ:1.00
 OG1 B:THR2049 3.0 22.7 1.0
N B:GLY2052 3.3 28.4 1.0
O B:THR2049 3.7 23.9 1.0
CB B:THR2049 3.7 22.9 1.0
N B:ASN2051 3.8 24.7 1.0
C B:THR2049 3.8 23.7 1.0
CA B:GLY2052 3.9 29.6 1.0
N B:VAL2050 4.1 23.4 1.0
C B:VAL2050 4.2 23.9 1.0
CA B:VAL2050 4.2 23.7 1.0
C B:ASN2051 4.3 28.3 1.0
CA B:ASN2051 4.4 27.1 1.0
CA B:THR2049 4.4 23.4 1.0
C B:GLY2052 4.9 30.6 1.0

Chlorine binding site 4 out of 9 in 2oaw

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Chlorine binding site 4 out of 9 in the Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl5003

b:29.3
occ:1.00
 N B:ASP2014 3.2 19.0 1.0
O C:HOH5024 3.2 25.6 1.0
O C:HOH5012 3.2 19.0 1.0
CG B:ASP2014 3.7 21.4 1.0
CB B:ASP2014 3.7 19.3 1.0
OD1 B:ASP2014 3.8 21.8 1.0
CA B:TYR2013 3.8 19.0 1.0
C B:TYR2013 4.0 18.8 1.0
CA B:ASP2014 4.0 18.7 1.0
CB B:TYR2013 4.1 19.1 1.0
O C:HOH5025 4.1 61.1 1.0
CB B:LYS2027 4.2 23.7 1.0
OD2 B:ASP2014 4.2 24.9 1.0
CD B:LYS2027 4.3 27.1 1.0
O B:HOH5010 4.6 21.2 1.0
NZ C:LYS3039 4.6 27.0 0.5
OD1 C:ASP3040 4.7 22.0 1.0
CG B:LYS2027 4.8 24.0 1.0
CE C:LYS3039 4.8 27.3 0.5
O B:ASP2014 5.0 19.0 1.0
NZ A:LYS1018 5.0 18.1 1.0

Chlorine binding site 5 out of 9 in 2oaw

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Chlorine binding site 5 out of 9 in the Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl5007

b:35.5
occ:1.00
 N B:GLN2016 2.9 21.2 1.0
O B:HOH5050 3.1 25.4 1.0
O A:HOH5008 3.4 31.1 1.0
CB B:GLN2016 3.6 24.9 1.0
CA B:TYR2015 3.7 17.7 1.0
C B:TYR2015 3.8 19.6 1.0
CA B:GLN2016 3.8 23.5 1.0
O B:HOH5030 4.1 35.9 1.0
O B:GLN2016 4.1 22.6 1.0
CD1 B:TYR2015 4.1 18.6 1.0
O B:ASP2014 4.2 19.0 1.0
OE1 B:GLN2016 4.4 36.9 0.5
CD B:GLN2016 4.5 34.9 1.0
C B:GLN2016 4.5 23.4 1.0
N B:TYR2015 4.6 18.1 1.0
O B:HOH5010 4.6 21.2 1.0
CG B:GLN2016 4.6 30.9 1.0
CG B:TYR2015 4.6 19.6 1.0
C B:ASP2014 4.7 18.8 1.0
CE1 B:TYR2015 4.7 19.2 1.0
CB B:TYR2015 4.7 17.7 1.0
O B:HOH5021 4.9 24.6 1.0
O B:HOH5043 4.9 36.6 1.0
O B:TYR2015 5.0 17.4 1.0

Chlorine binding site 6 out of 9 in 2oaw

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Chlorine binding site 6 out of 9 in the Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl5008

b:40.7
occ:1.00
 N B:LYS2068 3.2 23.8 1.0
O B:HOH5012 3.3 22.4 1.0
CA B:LYS2067 3.7 22.8 1.0
CH2 B:TRP2042 3.8 19.9 1.0
CG B:LYS2068 3.9 27.5 1.0
CB B:LYS2068 4.0 26.6 1.0
C B:LYS2067 4.0 23.0 1.0
O B:VAL2066 4.1 22.5 1.0
CZ3 B:TRP2042 4.1 20.0 1.0
CG B:LYS2067 4.1 27.2 1.0
CA B:LYS2068 4.2 25.9 1.0
CD B:LYS2068 4.4 31.5 1.0
CB B:LYS2067 4.5 24.0 1.0
O A:HOH5010 4.7 28.7 1.0
O B:HOH5028 4.7 29.3 1.0
N B:LYS2067 4.8 21.5 1.0
C B:VAL2066 4.8 21.0 1.0
CZ2 B:TRP2042 5.0 20.9 1.0

Chlorine binding site 7 out of 9 in 2oaw

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Chlorine binding site 7 out of 9 in the Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl5009

b:38.0
occ:1.00
 O C:HOH5019 3.2 31.6 1.0
N C:LYS3068 3.4 22.2 1.0
CB C:LYS3068 3.9 24.9 1.0
CG C:LYS3068 4.1 24.6 1.0
CA C:LYS3067 4.1 21.5 1.0
CH2 C:TRP3042 4.1 20.2 1.0
C C:LYS3067 4.2 21.8 1.0
CA C:LYS3068 4.2 23.6 1.0
CD C:LYS3068 4.4 26.2 1.0
CG C:LYS3067 4.4 23.4 1.0
O C:HOH5022 4.4 33.8 1.0
O C:VAL3066 4.7 21.0 1.0
CZ3 C:TRP3042 4.8 20.5 1.0
O C:LYS3068 4.8 23.6 1.0
CB C:LYS3067 4.8 21.5 1.0

Chlorine binding site 8 out of 9 in 2oaw

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Chlorine binding site 8 out of 9 in the Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl5002

b:25.5
occ:1.00
 OG1 D:THR4049 2.9 24.0 1.0
N D:GLY4052 3.4 17.8 1.0
O D:THR4049 3.7 19.9 1.0
C D:THR4049 3.8 20.9 1.0
CB D:THR4049 3.8 23.1 1.0
N D:ASN4051 3.8 17.2 1.0
CA D:GLY4052 4.0 18.6 1.0
N D:VAL4050 4.0 19.1 1.0
C D:VAL4050 4.1 17.1 1.0
CA D:VAL4050 4.2 17.1 1.0
C D:ASN4051 4.4 18.0 1.0
CA D:THR4049 4.4 22.4 1.0
CA D:ASN4051 4.4 18.2 1.0
O D:VAL4050 4.9 17.4 1.0
C D:GLY4052 4.9 19.4 1.0

Chlorine binding site 9 out of 9 in 2oaw

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Chlorine binding site 9 out of 9 in the Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Structure of Shh Variant of "Bergerac" Chimera of Spectrin SH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl5004

b:40.6
occ:1.00
 N D:LYS4068 3.4 24.6 1.0
CB D:LYS4068 4.0 25.4 1.0
CA D:LYS4067 4.0 27.7 1.0
CG D:LYS4068 4.1 25.8 1.0
O D:HOH5009 4.1 31.6 1.0
CH2 D:TRP4042 4.1 22.7 1.0
C D:LYS4067 4.2 25.4 1.0
CA D:LYS4068 4.3 24.6 1.0
CG D:LYS4067 4.3 31.7 1.0
CD D:LYS4068 4.4 29.3 1.0
O D:VAL4066 4.6 26.5 1.0
CZ3 D:TRP4042 4.7 22.9 1.0
CB D:LYS4067 4.7 27.0 1.0
O D:LYS4068 4.8 23.9 1.0

Reference:

L.V.Gushchina, A.G.Gabdulkhakov, S.V.Nikonov, P.L.Mateo, V.V.Filimonov. Structural and Thermodynamic Studies of Bergerac-SH3 Chimeras. Biophys.Chem. V. 139 106 2009.
ISSN: ISSN 0301-4622
PubMed: 19042078
DOI: 10.1016/J.BPC.2008.10.011
Page generated: Sat Dec 12 09:13:01 2020

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