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Chlorine in PDB 4ean: 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus

Enzymatic activity of 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus

All present enzymatic activity of 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus:
3.2.1.23;

Protein crystallography data

The structure of 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus, PDB code: 4ean was solved by S.Lovell, K.P.Battaile, K.Deckert, L.C.Brunner, S.J.Budiardjo, J.Karanicolas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.93 / 1.75
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 167.544, 167.544, 95.232, 90.00, 90.00, 120.00
R / Rfree (%) 17.4 / 19.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus (pdb code 4ean). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus, PDB code: 4ean:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4ean

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Chlorine binding site 1 out of 6 in the 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:23.4
occ:1.00
 NE A:ARG286 3.1 23.3 1.0
OD1 A:ASN264 3.2 23.3 1.0
O A:HOH794 3.3 29.1 1.0
NH2 A:ARG286 3.3 19.0 1.0
N A:SER265 3.4 21.8 1.0
CA A:ASN264 3.5 13.5 1.0
O A:SER265 3.6 21.1 1.0
CZ A:ARG286 3.7 25.0 1.0
CB A:ASN264 3.8 14.5 1.0
CB A:ARG286 3.8 21.0 1.0
CG A:ASN264 3.9 20.6 1.0
CE2 A:PHE267 3.9 19.3 1.0
C A:ASN264 4.0 19.0 1.0
CG A:ARG286 4.0 21.2 1.0
CD A:ARG286 4.1 23.1 1.0
O A:ALA263 4.2 18.7 1.0
C A:SER265 4.4 19.1 1.0
CA A:SER265 4.4 20.9 1.0
O A:ASN285 4.6 28.1 1.0
CA A:ARG286 4.6 22.5 1.0
N A:ASN264 4.7 16.2 1.0
CZ A:PHE267 4.7 18.8 1.0
CB A:ASN285 4.7 20.9 1.0
CE2 A:TYR262 4.7 21.1 1.0
C A:ASN285 4.7 16.9 1.0
CD2 A:PHE267 4.8 19.7 1.0
C A:ALA263 4.9 18.9 1.0
N A:ARG286 4.9 21.5 1.0
CD2 A:TYR262 4.9 18.9 1.0
NH1 A:ARG286 5.0 22.7 1.0
CB A:SER265 5.0 22.2 1.0

Chlorine binding site 2 out of 6 in 4ean

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Chlorine binding site 2 out of 6 in the 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:31.4
occ:1.00
 NH2 A:ARG440 3.2 16.3 1.0
N A:TYR448 3.2 16.3 1.0
O A:HOH734 3.7 42.1 1.0
CD2 A:TYR448 3.7 15.1 1.0
O A:VAL446 3.8 16.9 1.0
CA A:ASP447 3.9 18.0 1.0
CB A:TYR448 3.9 15.5 1.0
C A:ASP447 4.0 20.1 1.0
OD1 A:ASP447 4.0 21.4 1.0
CA A:TYR448 4.1 15.7 1.0
CZ A:ARG440 4.2 21.0 1.0
CG A:TYR448 4.3 16.3 1.0
NH1 A:ARG440 4.5 15.1 1.0
N A:ASN449 4.6 16.6 1.0
CG A:ASP447 4.7 25.1 1.0
C A:VAL446 4.7 17.0 1.0
CE2 A:TYR448 4.7 15.3 1.0
N A:ASP447 4.8 16.1 1.0
C A:TYR448 4.9 17.7 1.0
CB A:ASP447 4.9 19.0 1.0
ND2 A:ASN449 5.0 37.3 1.0

Chlorine binding site 3 out of 6 in 4ean

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Chlorine binding site 3 out of 6 in the 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:36.6
occ:1.00
 O A:HOH829 3.1 33.7 1.0
NE A:ARG295 3.2 30.0 1.0
NH2 A:ARG295 3.3 27.3 1.0
CZ A:ARG295 3.7 28.3 1.0
CD1 A:TYR379 3.8 20.8 1.0
O A:HOH724 4.0 31.6 1.0
O A:ARG378 4.0 22.7 1.0
CG2 A:ILE294 4.1 23.0 1.0
CG A:ARG295 4.2 31.0 1.0
CA A:TYR379 4.3 23.9 1.0
CD A:ARG295 4.3 25.0 1.0
O A:TYR379 4.6 26.1 1.0
CE1 A:TYR379 4.6 21.1 1.0
CB A:TYR379 4.7 20.6 1.0
CG A:TYR379 4.7 20.5 1.0
O A:HOH802 4.9 45.9 1.0
C A:TYR379 4.9 25.5 1.0
O A:HOH891 4.9 32.7 1.0
C A:ARG378 4.9 21.9 1.0

Chlorine binding site 4 out of 6 in 4ean

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Chlorine binding site 4 out of 6 in the 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:26.3
occ:1.00
 NE B:ARG286 3.1 24.5 1.0
O B:HOH804 3.1 32.0 1.0
OD1 B:ASN264 3.3 27.3 1.0
N B:SER265 3.4 22.2 1.0
NH2 B:ARG286 3.5 23.4 1.0
CA B:ASN264 3.5 15.3 1.0
O B:SER265 3.6 21.9 1.0
CB B:ARG286 3.7 25.3 1.0
CZ B:ARG286 3.7 29.1 1.0
CE2 B:PHE267 3.8 20.8 1.0
CB B:ASN264 3.8 17.1 1.0
C B:ASN264 4.0 18.0 1.0
CG B:ASN264 4.0 20.1 1.0
CG B:ARG286 4.0 22.2 1.0
CD B:ARG286 4.1 22.7 1.0
O B:ALA263 4.2 19.9 1.0
C B:SER265 4.4 20.6 1.0
CA B:SER265 4.4 21.8 1.0
CZ B:PHE267 4.5 23.3 1.0
CA B:ARG286 4.6 23.9 1.0
CE2 B:TYR262 4.6 22.2 1.0
N B:ASN264 4.6 17.9 1.0
O B:ASN285 4.7 29.0 1.0
CB B:ASN285 4.7 30.1 1.0
CD2 B:PHE267 4.7 21.1 1.0
C B:ASN285 4.8 26.8 1.0
C B:ALA263 4.8 22.5 1.0
N B:ARG286 4.8 28.8 1.0
CD2 B:TYR262 4.9 27.4 1.0
CB B:SER265 5.0 21.8 1.0

Chlorine binding site 5 out of 6 in 4ean

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Chlorine binding site 5 out of 6 in the 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:37.6
occ:1.00
 O B:HOH750 2.9 32.4 1.0
NE B:ARG295 3.1 30.6 1.0
NH2 B:ARG295 3.2 29.4 1.0
CZ B:ARG295 3.6 29.2 1.0
CD1 B:TYR379 3.9 25.0 1.0
O B:ARG378 4.0 26.9 1.0
CG B:ARG295 4.1 33.9 1.0
O B:HOH718 4.2 38.6 1.0
CG2 B:ILE294 4.2 25.3 1.0
CD B:ARG295 4.2 33.7 1.0
CA B:TYR379 4.3 25.7 1.0
CE1 B:TYR379 4.6 25.5 1.0
O B:TYR379 4.7 25.2 1.0
CB B:TYR379 4.8 23.9 1.0
CG B:TYR379 4.8 23.3 1.0
NH1 B:ARG295 4.9 30.1 1.0
C B:ARG378 5.0 26.4 1.0
C B:TYR379 5.0 24.8 1.0

Chlorine binding site 6 out of 6 in 4ean

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Chlorine binding site 6 out of 6 in the 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of 1.75A Resolution Structure of Indole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:34.9
occ:1.00
 NH2 B:ARG440 3.1 20.4 1.0
N B:TYR448 3.2 17.6 1.0
O B:HOH831 3.6 36.4 1.0
O B:VAL446 3.7 18.1 1.0
CD2 B:TYR448 3.8 17.4 1.0
CA B:ASP447 3.9 16.9 1.0
CB B:TYR448 4.0 20.0 1.0
C B:ASP447 4.0 21.4 1.0
CA B:TYR448 4.1 18.9 1.0
CZ B:ARG440 4.1 24.6 1.0
OD1 B:ASP447 4.2 25.8 1.0
CG B:TYR448 4.3 18.3 1.0
NH1 B:ARG440 4.4 17.7 1.0
C B:VAL446 4.6 13.7 1.0
N B:ASN449 4.7 19.7 1.0
CG B:ASP447 4.8 22.6 1.0
N B:ASP447 4.8 15.0 1.0
CE2 B:TYR448 4.8 14.9 1.0
CB B:ASP447 4.9 17.7 1.0
C B:TYR448 4.9 21.8 1.0

Reference:

K.Deckert, S.J.Budiardjo, L.C.Brunner, S.Lovell, J.Karanicolas. Designing Allosteric Control Into Enzymes By Chemical Rescue of Structure. J.Am.Chem.Soc. V. 134 10055 2012.
ISSN: ISSN 0002-7863
PubMed: 22655749
DOI: 10.1021/JA301409G
Page generated: Sun Jul 21 12:42:40 2024

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