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Chlorine in PDB 3bx1: Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase

Enzymatic activity of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase

All present enzymatic activity of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase:
3.4.21.62;

Protein crystallography data

The structure of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase, PDB code: 3bx1 was solved by P.O.Micheelsen, J.Vevodova, K.Wilson, M.Skjot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.11 / 1.85
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 100.637, 100.637, 216.242, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 23.9

Other elements in 3bx1:

The structure of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase also contains other interesting chemical elements:

Calcium (Ca) 4 atoms
Sodium (Na) 6 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Chlorine atom in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase (pdb code 3bx1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 24 binding sites of Chlorine where determined in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase, PDB code: 3bx1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 24 in 3bx1

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Chlorine binding site 1 out of 24 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl277

b:40.9
occ:1.00
 N A:GLY47 3.2 32.7 1.0
CZ2 A:TRP113 3.8 29.3 1.0
O A:HOH421 3.8 63.6 1.0
O A:GLY47 3.9 30.5 1.0
CA A:GLY46 3.9 32.9 1.0
C A:GLY46 4.0 31.8 1.0
CA A:GLY47 4.1 32.3 1.0
CE2 A:TYR91 4.2 33.5 1.0
CD2 A:TYR91 4.3 30.9 1.0
C A:GLY47 4.4 31.5 1.0
CH2 A:TRP113 4.4 30.6 1.0
O A:HOH350 4.9 50.6 1.0
OD1 A:ASN117 4.9 40.6 1.0
CE2 A:TRP113 4.9 29.2 1.0

Chlorine binding site 2 out of 24 in 3bx1

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Chlorine binding site 2 out of 24 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl278

b:38.4
occ:1.00
 N A:SER56 3.3 36.5 1.0
OG A:SER56 3.4 38.2 1.0
NZ A:LYS94 3.4 28.9 1.0
C A:GLU54 3.4 37.9 1.0
CA A:GLU54 3.6 38.6 1.0
N A:PRO55 3.6 38.4 1.0
CD A:PRO55 3.7 38.3 1.0
CB A:SER56 3.8 36.7 1.0
O A:GLU54 3.8 38.6 1.0
CB A:GLU54 3.9 38.0 1.0
CA A:SER56 3.9 36.1 1.0
O A:SER56 4.0 33.6 1.0
O A:HOH342 4.2 32.8 1.0
C A:SER56 4.3 35.0 1.0
C A:PRO55 4.3 38.0 1.0
CG A:PRO55 4.5 38.4 1.0
CA A:PRO55 4.5 38.1 1.0
O A:HOH433 4.6 35.3 1.0
CG A:GLU54 4.8 40.9 1.0
CE A:LYS94 4.9 28.5 1.0
N A:GLU54 5.0 38.2 1.0

Chlorine binding site 3 out of 24 in 3bx1

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Chlorine binding site 3 out of 24 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl279

b:53.9
occ:1.00
 N A:SER49 3.0 30.1 1.0
O A:HOH486 3.2 54.0 1.0
O A:HOH417 3.3 59.0 1.0
CA A:ALA48 3.5 31.0 1.0
CB A:ALA48 3.7 31.5 1.0
C A:ALA48 3.7 31.1 1.0
O A:SER49 3.8 29.8 1.0
CA A:SER49 4.1 30.0 1.0
O A:PRO55 4.3 37.1 1.0
C A:SER49 4.4 30.3 1.0
CB A:SER49 4.4 30.3 1.0
O A:HOH496 4.5 44.4 1.0
N A:ALA48 4.8 30.9 1.0
O A:GLY47 4.9 30.5 1.0
O A:ALA48 5.0 30.9 1.0

Chlorine binding site 4 out of 24 in 3bx1

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Chlorine binding site 4 out of 24 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl280

b:30.9
occ:1.00
 O A:HOH419 2.9 42.5 1.0
O A:HOH349 3.1 26.7 1.0
O A:HOH451 3.3 28.7 1.0
N A:TRP6 3.3 23.6 1.0
O A:HOH376 3.4 43.9 1.0
CA A:PRO5 3.8 25.6 1.0
CD1 A:TRP6 4.0 26.3 1.0
C A:PRO5 4.0 23.9 1.0
CB A:TRP6 4.3 25.2 1.0
CA A:TRP6 4.3 23.5 1.0
CB A:PRO5 4.5 26.0 1.0
CG A:TRP6 4.6 26.8 1.0
O A:VAL4 4.6 28.2 1.0
OD1 A:ASN204 4.7 26.1 1.0
O A:ASN204 4.8 22.4 1.0
N A:PRO5 4.9 27.1 1.0

Chlorine binding site 5 out of 24 in 3bx1

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Chlorine binding site 5 out of 24 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl281

b:56.2
occ:1.00
 O A:HOH394 3.1 36.6 1.0
N A:GLY80 3.1 29.5 1.0
CB A:ILE79 3.9 32.4 1.0
CA A:ILE79 3.9 31.4 1.0
CA A:GLY80 4.0 29.4 1.0
C A:ILE79 4.0 31.1 1.0
N A:ALA1 4.2 36.0 1.0
O A:ALA1 4.3 36.1 1.0
O A:HOH357 4.4 41.2 1.0
CG2 A:ILE79 4.4 31.6 1.0
O D:HOH208 4.5 59.7 1.0
CE1 A:TYR214 4.5 26.1 1.0
OE1 D:GLU168 4.6 42.6 0.7
OH A:TYR214 4.7 23.5 1.0
CZ A:TYR214 4.9 26.6 1.0
C A:ALA1 4.9 34.8 1.0

Chlorine binding site 6 out of 24 in 3bx1

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Chlorine binding site 6 out of 24 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl282

b:71.8
occ:1.00
 NE2 A:GLN137 3.4 34.0 0.4
CG A:GLN137 3.7 31.8 0.4
CB A:ALA133 3.8 31.3 1.0
CD A:GLN137 4.1 33.2 0.4
O A:HOH423 4.2 42.2 1.0
O A:ALA133 4.3 29.1 1.0
C A:ALA133 4.6 30.3 1.0
CA A:ALA133 4.7 30.0 1.0
O A:HOH374 5.0 59.7 1.0

Chlorine binding site 7 out of 24 in 3bx1

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Chlorine binding site 7 out of 24 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl283

b:27.9
occ:1.00
 OG A:SER216 3.0 23.5 1.0
O A:HOH450 3.2 30.1 1.0
NE2 A:GLN206 3.5 27.2 1.0
NE2 D:GLN149 3.5 25.1 1.0
N A:SER216 3.6 22.1 1.0
CA D:THR167 3.7 26.2 1.0
CA A:ALA215 3.8 20.6 1.0
N D:THR167 3.8 25.5 1.0
O D:ALA166 3.8 23.1 1.0
C A:ALA215 3.9 20.5 1.0
CB A:SER216 3.9 22.7 1.0
C D:THR167 3.9 28.0 1.0
C D:ALA166 3.9 24.9 1.0
N D:GLU168 3.9 28.7 1.0
CG A:GLN206 4.1 23.4 1.0
O A:TYR214 4.2 22.8 1.0
N A:ALA215 4.2 20.5 1.0
CB D:GLU168 4.2 31.4 1.0
CD A:GLN206 4.2 28.1 1.0
CA A:SER216 4.3 23.1 1.0
NA A:NA289 4.3 23.7 1.0
C A:TYR214 4.4 22.3 1.0
CD D:GLN149 4.4 26.3 1.0
OE1 D:GLN149 4.4 26.6 1.0
O D:HOH234 4.5 55.2 1.0
O D:THR167 4.5 27.4 1.0
O A:ALA215 4.6 21.7 1.0
CA D:GLU168 4.7 31.5 1.0
CA D:ALA166 4.8 23.6 1.0
CB A:GLN206 4.8 23.0 1.0

Chlorine binding site 8 out of 24 in 3bx1

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Chlorine binding site 8 out of 24 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl284

b:29.1
occ:1.00
 N A:GLY195 3.3 24.9 1.0
NE A:ARG170 3.4 31.6 1.0
O A:HOH399 3.4 37.8 1.0
N A:ILE165 3.5 24.3 1.0
N A:ALA194 3.7 26.8 1.0
CA A:SER164 3.8 24.5 1.0
CB A:SER164 3.9 24.9 1.0
CG1 A:ILE165 3.9 26.1 1.0
C A:GLY193 3.9 27.5 1.0
CA A:GLY195 3.9 25.7 1.0
CA A:GLY193 4.0 25.3 1.0
CZ A:ARG170 4.0 34.2 1.0
NH2 A:ARG170 4.1 35.1 1.0
CD A:ARG170 4.1 28.7 1.0
C A:SER164 4.1 24.2 1.0
CG A:ARG170 4.2 27.9 1.0
CG2 A:ILE165 4.3 25.2 1.0
C A:ALA194 4.3 26.0 1.0
CB A:ILE165 4.4 25.2 1.0
CA A:ILE165 4.4 24.1 1.0
O A:TYR192 4.4 22.3 1.0
CA A:ALA194 4.5 26.0 1.0
O A:HOH356 4.5 26.9 1.0
O A:GLY193 4.6 27.5 1.0
N A:GLY193 4.9 23.9 1.0
CB A:ALA194 4.9 27.6 1.0
CD1 A:ILE165 4.9 29.3 1.0
O A:GLY159 5.0 25.4 1.0
O A:ILE165 5.0 22.9 1.0
C A:TYR192 5.0 24.0 1.0

Chlorine binding site 9 out of 24 in 3bx1

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Chlorine binding site 9 out of 24 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl285

b:54.0
occ:1.00
 O A:HOH369 3.4 61.7 1.0
NH1 A:ARG10 3.4 33.6 1.0
C A:ASN183 3.6 34.0 1.0
CA A:ASN183 3.7 34.5 1.0
O A:GLN182 3.7 31.2 1.0
CG A:ASN184 3.8 34.6 1.0
O A:ASN183 3.8 33.2 1.0
N A:ASN184 3.9 33.3 1.0
CB A:ASN184 4.0 33.7 1.0
ND2 A:ASN184 4.0 34.7 1.0
OD1 A:ASN184 4.1 32.8 1.0
CZ A:ARG10 4.2 35.4 1.0
C A:GLN182 4.5 32.5 1.0
N A:ASN183 4.6 33.2 1.0
NH2 A:ARG10 4.6 35.0 1.0
CA A:ASN184 4.6 33.3 1.0
CB A:ASN183 4.8 35.0 1.0
ND2 A:ASN183 4.9 39.7 1.0
O A:HOH291 5.0 27.3 1.0

Chlorine binding site 10 out of 24 in 3bx1

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Chlorine binding site 10 out of 24 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl286

b:36.5
occ:1.00
 O A:HOH416 3.3 37.2 1.0
NE A:ARG19 3.4 42.4 1.0
CD A:ARG19 3.6 41.1 1.0
CB A:ARG19 4.1 34.8 1.0
CZ A:ARG19 4.4 45.5 1.0
CG A:ARG19 4.5 39.0 1.0
NH2 A:ARG19 4.8 42.4 1.0
O A:THR274 5.0 40.7 1.0

Reference:

P.O.Micheelsen, J.Vevodova, L.De Maria, P.R.Ostergaard, E.P.Friis, K.Wilson, M.Skjot. Structural and Mutational Analyses of the Interaction Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase Reveal A Novel Mode of Inhibition J.Mol.Biol. V. 380 681 2008.
ISSN: ISSN 0022-2836
PubMed: 18556023
DOI: 10.1016/J.JMB.2008.05.034
Page generated: Sat Jul 20 16:40:51 2024

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