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Chlorine in PDB 4a7d: X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure

Enzymatic activity of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure

All present enzymatic activity of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure:
3.2.1.17;

Protein crystallography data

The structure of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure, PDB code: 4a7d was solved by A.Burkhardt, M.Warmer, S.Panneerselvam, A.Wagner, R.Reimer, H.Hohenberg, A.Meents, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.305 / 1.50
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 77.222, 77.222, 37.007, 90.00, 90.00, 90.00
R / Rfree (%) 17.52 / 20.34

Other elements in 4a7d:

The structure of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure (pdb code 4a7d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure, PDB code: 4a7d:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 4a7d

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Chlorine binding site 1 out of 9 in the X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1130

b:23.1
occ:1.00
 HH A:TYR23 2.8 20.7 1.0
OH A:TYR23 2.9 17.2 1.0
HE2 A:TYR23 3.1 16.3 1.0
HA3 A:GLY104 3.4 19.9 1.0
CE2 A:TYR23 3.6 13.6 1.0
CZ A:TYR23 3.6 15.4 1.0
HA2 A:GLY104 4.1 19.9 1.0
CA A:GLY104 4.2 16.5 1.0
O A:ARG21 4.5 23.5 1.0
H A:MET105 4.7 18.0 1.0
HB3 A:ARG21 4.7 23.3 1.0
N A:GLY104 4.8 17.6 1.0
CE1 A:TYR23 4.8 13.4 1.0
CD2 A:TYR23 4.8 15.4 1.0

Chlorine binding site 2 out of 9 in 4a7d

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Chlorine binding site 2 out of 9 in the X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1131

b:16.8
occ:1.00
 H A:THR69 2.4 15.9 1.0
O A:HOH2105 3.0 12.0 1.0
O A:HOH2113 3.1 22.0 1.0
H A:GLY67 3.2 16.5 1.0
HA2 A:GLY67 3.2 16.9 1.0
O A:HOH2119 3.2 19.8 1.0
N A:THR69 3.3 13.3 1.0
HG A:SER72 3.3 22.6 1.0
O A:HOH2108 3.3 26.7 1.0
HD21 A:ASN65 3.3 17.4 1.0
HD22 A:ASN65 3.4 17.4 1.0
O A:THR69 3.4 16.2 1.0
H A:ARG68 3.4 17.7 1.0
OG A:SER72 3.5 18.8 1.0
N A:ARG68 3.5 14.8 1.0
C A:GLY67 3.6 15.2 1.0
CA A:GLY67 3.6 14.1 1.0
N A:GLY67 3.6 13.7 1.0
C A:THR69 3.7 15.4 1.0
ND2 A:ASN65 3.7 14.5 1.0
HB A:THR69 3.7 17.5 1.0
CA A:THR69 3.9 14.0 1.0
O A:HOH2107 3.9 15.6 1.0
H A:ASP66 4.1 15.7 1.0
O A:GLY67 4.2 17.8 1.0
OD1 A:ASP66 4.3 11.7 1.0
C A:ARG68 4.3 14.3 1.0
CB A:THR69 4.3 14.6 1.0
HA A:PRO70 4.3 21.3 1.0
CA A:ARG68 4.4 14.5 1.0
N A:PRO70 4.4 16.2 1.0
HG1 A:THR69 4.4 15.9 1.0
HA3 A:GLY67 4.5 16.9 1.0
HA A:ARG68 4.5 17.4 1.0
O A:HOH2048 4.6 31.7 1.0
H A:SER72 4.6 22.9 1.0
NA A:NA1139 4.6 15.2 1.0
C A:ASP66 4.7 12.5 1.0
HA A:ASN65 4.8 15.6 1.0
HA A:THR69 4.8 16.7 1.0
CB A:SER72 4.8 21.5 1.0
N A:ASP66 4.8 13.1 1.0
CA A:PRO70 4.8 17.8 1.0
O A:HOH2115 4.9 19.7 0.5
OG1 A:THR69 4.9 13.2 1.0
CG A:ASN65 5.0 20.5 1.0
HB3 A:SER72 5.0 25.8 1.0

Chlorine binding site 3 out of 9 in 4a7d

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Chlorine binding site 3 out of 9 in the X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1132

b:29.4
occ:1.00
 H A:GLY26 2.4 18.4 1.0
HG A:SER24 2.6 30.5 1.0
HA3 A:GLY26 2.8 21.1 1.0
HA A:GLN121 2.8 36.3 1.0
OG A:SER24 3.0 25.4 1.0
HB2 A:SER24 3.0 26.3 1.0
N A:GLY26 3.1 15.3 1.0
HG2 A:GLN121 3.1 69.4 1.0
CD1 A:ILE124 3.3 40.9 1.0
CA A:GLY26 3.4 17.6 1.0
HG23 A:VAL120 3.4 32.4 1.0
CB A:SER24 3.5 21.9 1.0
CA A:GLN121 3.6 30.2 1.0
N A:GLN121 3.9 23.6 1.0
CG A:GLN121 4.0 57.9 1.0
HA2 A:GLY26 4.0 21.1 1.0
O A:VAL120 4.1 24.3 1.0
H A:ASN27 4.1 18.9 1.0
H A:LEU25 4.1 29.6 1.0
HB3 A:SER24 4.1 26.3 1.0
N A:LEU25 4.2 24.6 1.0
C A:VAL120 4.2 21.1 1.0
CB A:GLN121 4.3 35.9 1.0
HG3 A:GLN121 4.3 69.4 1.0
C A:SER24 4.3 20.9 1.0
H A:GLN121 4.3 28.3 1.0
CG2 A:VAL120 4.3 27.0 1.0
C A:LEU25 4.3 14.5 1.0
HB3 A:LEU25 4.4 22.0 1.0
HB3 A:GLN121 4.4 43.0 1.0
CG1 A:ILE124 4.4 35.2 1.0
C A:GLY26 4.4 18.0 1.0
HG21 A:VAL120 4.5 32.4 1.0
HB A:VAL120 4.5 30.6 1.0
HG23 A:ILE124 4.5 31.0 1.0
CA A:SER24 4.5 24.1 1.0
N A:ASN27 4.6 15.7 1.0
HE21 A:GLN121 4.6 59.3 1.0
HG21 A:ILE124 4.6 31.0 1.0
CA A:LEU25 4.7 18.8 1.0
C A:GLN121 4.8 25.7 1.0
O A:SER24 4.8 19.4 1.0
HD21 A:ASN27 4.9 20.8 1.0
CB A:VAL120 4.9 25.5 1.0
O A:GLN121 5.0 25.8 1.0
CG2 A:ILE124 5.0 25.8 1.0
HG22 A:VAL120 5.0 32.4 1.0

Chlorine binding site 4 out of 9 in 4a7d

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Chlorine binding site 4 out of 9 in the X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1133

b:26.5
occ:1.00
 HB3 A:PRO79 2.9 17.9 1.0
HB3 A:ASN65 3.0 17.0 1.0
O A:HOH2106 3.0 28.6 1.0
O A:HOH2127 3.1 19.7 1.0
HA A:PRO79 3.1 19.0 1.0
OD1 A:ASN65 3.2 20.7 1.0
CB A:PRO79 3.6 14.9 1.0
CA A:PRO79 3.7 15.8 1.0
HD3 A:PRO79 3.7 20.7 1.0
N A:PRO79 3.8 15.4 1.0
CB A:ASN65 3.8 14.2 1.0
CG A:ASN65 3.9 20.5 1.0
CD A:PRO79 4.2 17.3 1.0
O A:ASN65 4.3 12.7 1.0
HD22 A:ASN74 4.3 21.3 1.0
HB2 A:ASN65 4.3 17.0 1.0
HB2 A:PRO79 4.3 17.9 1.0
C A:ILE78 4.4 18.9 1.0
CG A:PRO79 4.4 21.6 1.0
HG3 A:PRO79 4.5 25.9 1.0
O A:ILE78 4.6 15.3 1.0
HD21 A:ASN74 4.6 21.3 1.0
O A:HOH2132 4.7 34.9 1.0
ND2 A:ASN74 4.7 17.8 1.0
H A:ASN65 4.8 15.4 1.0
C A:ASN65 4.9 14.6 1.0
CA A:ASN65 4.9 13.0 1.0

Chlorine binding site 5 out of 9 in 4a7d

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Chlorine binding site 5 out of 9 in the X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1134

b:42.1
occ:1.00
 H A:ASN74 2.2 26.1 1.0
O A:HOH2123 2.6 36.0 1.0
O A:HOH2124 2.9 32.8 1.0
HB3 A:ARG73 3.1 25.3 1.0
N A:ASN74 3.1 21.8 1.0
HD22 A:LEU75 3.3 54.2 1.0
HD2 A:ARG73 3.5 36.5 1.0
HA A:ARG73 3.6 23.4 1.0
HB3 A:ASN74 3.6 20.9 1.0
C A:ASN74 3.7 18.7 1.0
O A:ASN74 3.7 21.0 1.0
CA A:ASN74 3.9 18.9 1.0
CB A:ARG73 3.9 21.1 1.0
HA A:LEU75 3.9 24.4 1.0
CA A:ARG73 4.0 19.6 1.0
C A:ARG73 4.0 20.4 1.0
CD2 A:LEU75 4.2 45.2 1.0
N A:LEU75 4.2 19.0 1.0
HD23 A:LEU75 4.2 54.2 1.0
CB A:ASN74 4.2 17.4 1.0
O A:HOH2125 4.3 35.4 1.0
CD A:ARG73 4.3 30.4 1.0
HD3 A:ARG73 4.4 36.5 1.0
HH11 A:ARG73 4.5 45.3 1.0
HG A:LEU75 4.5 38.6 1.0
CA A:LEU75 4.6 20.3 1.0
HB2 A:ARG73 4.6 25.3 1.0
H A:LEU75 4.6 22.8 1.0
CG A:ARG73 4.7 26.6 1.0
HB2 A:ASN74 4.7 20.9 1.0
HA A:ASN74 4.8 22.7 1.0
HD21 A:LEU75 4.8 54.2 1.0
O A:HOH2120 4.8 27.9 1.0
CG A:LEU75 4.9 32.2 1.0
HG3 A:ARG73 4.9 31.9 1.0

Chlorine binding site 6 out of 9 in 4a7d

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Chlorine binding site 6 out of 9 in the X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1135

b:27.6
occ:1.00
 H A:ILE88 2.4 22.5 1.0
HE1 A:HIS15 2.8 34.3 1.0
HH22 A:ARG14 2.9 51.0 1.0
HA A:ASP87 2.9 24.3 1.0
N A:ILE88 3.2 18.8 1.0
HB1 A:ALA11 3.3 26.6 1.0
O A:HOH2003 3.3 25.4 1.0
HZ A:PHE3 3.5 20.8 1.0
O A:HOH2145 3.5 46.1 1.0
HH21 A:ARG14 3.5 51.0 1.0
NH2 A:ARG14 3.5 42.5 1.0
CG1 A:ILE88 3.5 18.3 1.0
HG23 A:ILE88 3.6 26.5 1.0
CE1 A:HIS15 3.7 28.6 1.0
CA A:ASP87 3.8 20.2 1.0
OD1 A:ASP87 4.0 23.0 1.0
C A:ASP87 4.0 17.9 1.0
O A:SER86 4.1 22.0 1.0
HB2 A:ALA11 4.1 26.6 1.0
CB A:ALA11 4.1 22.1 1.0
CB A:ILE88 4.2 16.9 1.0
CA A:ILE88 4.2 16.7 1.0
O A:HOH2029 4.3 39.1 1.0
CG A:ASP87 4.3 37.6 1.0
CG2 A:ILE88 4.3 22.1 1.0
H A:THR89 4.3 24.2 1.0
CZ A:PHE3 4.3 17.3 1.0
HD1 A:HIS15 4.4 37.5 1.0
ND1 A:HIS15 4.5 31.2 1.0
CD1 A:ILE88 4.5 19.2 1.0
HE2 A:PHE3 4.6 20.7 1.0
CB A:ASP87 4.6 22.3 1.0
HB3 A:ALA11 4.6 26.6 1.0
NE2 A:HIS15 4.6 32.7 1.0
HG1 A:THR89 4.7 28.1 1.0
HE2 A:HIS15 4.7 39.2 1.0
HG21 A:ILE88 4.7 26.5 1.0
CZ A:ARG14 4.7 48.8 1.0
N A:THR89 4.8 20.1 1.0
HH12 A:ARG14 4.8 63.2 1.0
N A:ASP87 4.8 21.0 1.0
HB2 A:ASP87 4.9 26.8 1.0
C A:SER86 4.9 23.0 1.0
OD2 A:ASP87 4.9 47.9 1.0
CE2 A:PHE3 4.9 17.2 1.0
C A:ILE88 4.9 17.6 1.0
O A:HOH2004 4.9 35.5 1.0
HZ3 A:LYS1 5.0 32.0 1.0

Chlorine binding site 7 out of 9 in 4a7d

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Chlorine binding site 7 out of 9 in the X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1136

b:37.6
occ:1.00
 HE2 A:PHE38 2.8 18.1 1.0
HZ3 A:TRP123 3.0 31.7 1.0
HZ3 A:LYS33 3.2 32.9 1.0
HD3 A:ARG5 3.2 26.6 1.0
O A:HOH2016 3.2 40.6 1.0
HB2 A:ARG5 3.3 28.3 1.0
HD3 A:LYS33 3.5 19.5 1.0
HE2 A:LYS33 3.6 37.5 1.0
CE2 A:PHE38 3.7 15.0 1.0
CZ3 A:TRP123 3.9 26.5 1.0
NZ A:LYS33 3.9 27.5 1.0
O A:HOH2014 4.1 33.6 1.0
CD A:ARG5 4.1 22.1 1.0
CE A:LYS33 4.1 31.3 1.0
HZ A:PHE38 4.1 16.0 1.0
HE A:ARG5 4.1 30.6 1.0
HZ1 A:LYS33 4.2 32.9 1.0
CD A:LYS33 4.2 16.2 1.0
CB A:ARG5 4.3 23.6 1.0
CZ A:PHE38 4.3 13.3 1.0
HE3 A:TRP123 4.5 25.8 1.0
HH22 A:ARG125 4.5 49.7 1.0
HD2 A:PHE38 4.5 21.2 1.0
NE A:ARG5 4.6 25.5 1.0
HG3 A:ARG5 4.6 28.6 1.0
CG A:ARG5 4.6 23.9 1.0
CD2 A:PHE38 4.6 17.7 1.0
HH2 A:TRP123 4.6 27.4 1.0
HZ2 A:LYS33 4.6 32.9 1.0
CE3 A:TRP123 4.6 21.5 1.0
HB3 A:ARG5 4.6 28.3 1.0
CH2 A:TRP123 4.7 22.8 1.0
HD2 A:ARG5 4.7 26.6 1.0
HG2 A:LYS33 4.8 20.6 1.0
HH12 A:ARG125 4.8 50.0 1.0
HD2 A:LYS33 4.9 19.5 1.0

Chlorine binding site 8 out of 9 in 4a7d

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Chlorine binding site 8 out of 9 in the X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1137

b:24.3
occ:1.00
 HG23 A:VAL2 2.8 15.2 1.0
O A:HOH2001 2.9 12.3 1.0
O A:HOH2010 3.4 19.5 1.0
H A:VAL2 3.5 20.4 1.0
CG2 A:VAL2 3.6 12.7 1.0
HA A:LYS1 3.7 19.2 1.0
H2 A:LYS1 3.8 20.9 1.0
HG21 A:VAL2 3.8 15.2 1.0
N A:VAL2 4.0 17.1 1.0
O A:HOH2008 4.1 35.4 1.0
HB A:VAL2 4.1 19.1 1.0
HE21 A:GLN41 4.1 15.8 1.0
HG22 A:VAL2 4.3 15.2 1.0
CA A:LYS1 4.4 16.0 1.0
CB A:VAL2 4.4 15.9 1.0
C A:LYS1 4.4 14.6 1.0
N A:LYS1 4.5 17.4 1.0
CA A:VAL2 4.8 16.0 1.0
NE2 A:GLN41 4.8 13.2 1.0
HE22 A:GLN41 4.9 15.8 1.0

Chlorine binding site 9 out of 9 in 4a7d

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Chlorine binding site 9 out of 9 in the X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of X-Ray Crystal Structure of Hewl Flash-Cooled at High Pressure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1138

b:38.1
occ:1.00
 H A:GLU7 2.4 25.1 1.0
HA3 A:GLY4 2.8 22.9 1.0
H A:CYS6 3.0 27.9 1.0
HB2 A:GLU7 3.0 28.9 1.0
HB2 A:CYS6 3.1 29.8 1.0
N A:GLU7 3.1 20.9 1.0
O A:HOH2015 3.3 25.2 1.0
HB3 A:GLU7 3.5 28.9 1.0
N A:CYS6 3.5 23.3 1.0
CA A:GLY4 3.6 19.1 1.0
CB A:GLU7 3.6 24.1 1.0
C A:GLY4 3.6 20.5 1.0
N A:ARG5 3.8 20.6 1.0
H A:ARG5 3.8 24.7 1.0
CB A:CYS6 3.9 24.8 1.0
CA A:GLU7 3.9 20.4 1.0
C A:CYS6 4.0 20.7 1.0
CA A:CYS6 4.0 25.0 1.0
O A:GLY4 4.1 21.2 1.0
HA2 A:GLY4 4.2 22.9 1.0
H A:GLY4 4.3 30.8 1.0
HA A:GLU7 4.3 24.5 1.0
C A:ARG5 4.4 22.9 1.0
HB3 A:CYS6 4.5 29.8 1.0
N A:GLY4 4.5 25.6 1.0
CA A:ARG5 4.6 20.7 1.0
HB3 A:ARG5 4.8 28.3 1.0
H A:LEU8 4.9 21.6 1.0
OE1 A:GLU7 4.9 21.8 1.0
HA A:CYS6 4.9 30.0 1.0
CG A:GLU7 5.0 24.9 1.0

Reference:

A.Burkhardt, M.Warmer, S.Pannerselvam, A.Wagner, A.Zouni, R.Reimer, H.Hohenberg, A.Meents. Fast High-Pressure Freezing of Protein Crystals in Their Mother Liquor Acta Crystallogr.,Sect.F V. 68 495 2012.
ISSN: ISSN 1744-3091
PubMed: 22505429
DOI: 10.1107/S1744309112009670
Page generated: Sun Jul 21 08:55:28 2024

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