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Chlorine in PDB 5ixe: 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus

Enzymatic activity of 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus

All present enzymatic activity of 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus:
3.2.1.23;

Protein crystallography data

The structure of 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus, PDB code: 5ixe was solved by S.Lovell, K.P.Battaile, N.Mehzabeen, S.J.Budiardjo, J.Karanicolas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.06 / 1.75
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 167.706, 167.706, 95.871, 90.00, 90.00, 120.00
R / Rfree (%) 15.3 / 17.3

Other elements in 5ixe:

The structure of 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus (pdb code 5ixe). 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 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus, PDB code: 5ixe:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5ixe

Go back to Chlorine Binding Sites List in 5ixe
Chlorine binding site 1 out of 6 in the 1.75A Resolution Structure of 5-Fluoroindole 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 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:31.8
occ:1.00
 NE A:ARG286 3.1 30.6 1.0
O A:HOH767 3.1 35.4 1.0
N A:SER265 3.4 26.1 1.0
ND2 A:ASN264 3.4 26.1 1.0
NH2 A:ARG286 3.4 29.9 1.0
CA A:ASN264 3.6 21.3 1.0
O A:SER265 3.6 27.2 1.0
CZ A:ARG286 3.7 33.6 1.0
CB A:ARG286 3.8 29.0 1.0
CE2 A:PHE267 3.8 27.1 1.0
CB A:ASN264 3.9 22.4 1.0
C A:ASN264 4.0 25.5 1.0
CG A:ARG286 4.0 27.6 1.0
CD A:ARG286 4.1 33.8 1.0
CG A:ASN264 4.2 23.0 1.0
O A:ALA263 4.2 25.3 1.0
C A:SER265 4.4 32.1 1.0
CA A:SER265 4.4 27.1 1.0
CZ A:PHE267 4.5 27.7 1.0
O A:ASN285 4.5 33.0 1.0
CA A:ARG286 4.6 29.1 1.0
CD2 A:PHE267 4.6 29.2 1.0
CE2 A:TYR262 4.7 28.5 1.0
N A:ASN264 4.7 23.7 1.0
C A:ASN285 4.7 31.4 1.0
CB A:ASN285 4.7 35.9 1.0
N A:ARG286 4.8 30.6 1.0
C A:ALA263 4.9 21.5 1.0
CB A:SER265 4.9 29.2 1.0
CD2 A:TYR262 4.9 25.9 1.0

Chlorine binding site 2 out of 6 in 5ixe

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Chlorine binding site 2 out of 6 in the 1.75A Resolution Structure of 5-Fluoroindole 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 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:38.6
occ:1.00
 N A:TYR448 3.1 23.4 1.0
NH2 A:ARG440 3.2 27.5 1.0
O A:HOH739 3.6 42.1 1.0
O A:VAL446 3.7 22.5 1.0
CD2 A:TYR448 3.8 26.7 1.0
CA A:ASP447 3.9 22.3 1.0
CB A:TYR448 3.9 27.5 1.0
C A:ASP447 3.9 22.2 1.0
CA A:TYR448 4.1 24.6 1.0
OD1 A:ASP447 4.1 31.2 1.0
CZ A:ARG440 4.2 29.6 1.0
CG A:TYR448 4.3 24.2 1.0
NH1 A:ARG440 4.5 23.9 1.0
C A:VAL446 4.6 19.6 1.0
CG A:ASP447 4.7 28.8 1.0
N A:ASN449 4.7 27.1 1.0
N A:ASP447 4.8 21.2 1.0
CE2 A:TYR448 4.8 22.6 1.0
CB A:ASP447 4.8 25.7 1.0
C A:TYR448 4.9 32.4 1.0

Chlorine binding site 3 out of 6 in 5ixe

Go back to Chlorine Binding Sites List in 5ixe
Chlorine binding site 3 out of 6 in the 1.75A Resolution Structure of 5-Fluoroindole 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 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:44.3
occ:1.00
 O A:HOH727 2.9 40.8 1.0
NE A:ARG295 3.2 44.5 1.0
NH2 A:ARG295 3.3 37.4 1.0
CZ A:ARG295 3.7 32.3 1.0
CD1 A:TYR379 3.9 27.4 1.0
O A:ARG378 4.1 35.4 1.0
CG2 A:ILE294 4.1 38.2 1.0
CG A:ARG295 4.3 34.6 1.0
CA A:TYR379 4.3 35.5 1.0
CD A:ARG295 4.3 37.5 1.0
O A:HOH625 4.3 42.1 1.0
CE1 A:TYR379 4.6 29.6 1.0
O A:TYR379 4.6 33.2 1.0
CB A:TYR379 4.7 30.9 1.0
CG A:TYR379 4.8 29.3 1.0
O A:HOH883 4.8 40.8 1.0
C A:TYR379 5.0 33.0 1.0

Chlorine binding site 4 out of 6 in 5ixe

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Chlorine binding site 4 out of 6 in the 1.75A Resolution Structure of 5-Fluoroindole 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 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:29.4
occ:1.00
 NE B:ARG286 3.0 30.7 1.0
O B:HOH742 3.1 31.6 1.0
ND2 B:ASN264 3.3 26.3 1.0
NH2 B:ARG286 3.3 27.3 1.0
N B:SER265 3.4 25.9 1.0
CA B:ASN264 3.5 21.3 1.0
O B:SER265 3.6 28.8 1.0
CZ B:ARG286 3.6 29.9 1.0
CB B:ARG286 3.8 22.9 1.0
CE2 B:PHE267 3.9 26.9 1.0
CB B:ASN264 3.9 24.4 1.0
C B:ASN264 4.0 25.3 1.0
CG B:ARG286 4.0 26.5 1.0
CD B:ARG286 4.1 30.2 1.0
CG B:ASN264 4.1 25.2 1.0
O B:ALA263 4.2 22.8 1.0
C B:SER265 4.5 28.7 1.0
CA B:SER265 4.5 26.2 1.0
O B:ASN285 4.5 30.9 1.0
CZ B:PHE267 4.6 25.8 1.0
CA B:ARG286 4.6 24.3 1.0
N B:ASN264 4.6 20.5 1.0
CE2 B:TYR262 4.7 23.4 1.0
C B:ASN285 4.7 25.7 1.0
CD2 B:PHE267 4.7 27.1 1.0
CB B:ASN285 4.7 26.1 1.0
C B:ALA263 4.9 22.4 1.0
N B:ARG286 4.9 27.4 1.0
CD2 B:TYR262 4.9 24.6 1.0
NH1 B:ARG286 5.0 31.1 1.0

Chlorine binding site 5 out of 6 in 5ixe

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Chlorine binding site 5 out of 6 in the 1.75A Resolution Structure of 5-Fluoroindole 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 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:41.9
occ:1.00
 NE B:ARG295 3.2 30.7 1.0
O B:HOH661 3.2 36.0 1.0
NH2 B:ARG295 3.3 33.6 1.0
CZ B:ARG295 3.7 29.4 1.0
CD1 B:TYR379 3.9 27.5 1.0
O B:ARG378 4.0 33.4 1.0
O B:HOH770 4.0 47.4 1.0
CG2 B:ILE294 4.1 31.7 1.0
CG B:ARG295 4.2 35.8 1.0
CD B:ARG295 4.3 37.0 1.0
CA B:TYR379 4.3 29.3 1.0
O B:TYR379 4.6 31.8 1.0
CE1 B:TYR379 4.7 26.2 1.0
CB B:TYR379 4.7 31.4 1.0
CG B:TYR379 4.8 27.8 1.0
O B:HOH884 4.9 40.0 1.0
C B:TYR379 4.9 31.7 1.0
C B:ARG378 5.0 29.3 1.0

Chlorine binding site 6 out of 6 in 5ixe

Go back to Chlorine Binding Sites List in 5ixe
Chlorine binding site 6 out of 6 in the 1.75A Resolution Structure of 5-Fluoroindole 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 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:35.0
occ:1.00
 N B:TYR448 3.1 20.1 1.0
NH2 B:ARG440 3.1 25.8 1.0
CD2 B:TYR448 3.7 21.8 1.0
O B:HOH747 3.7 36.8 1.0
O B:VAL446 3.8 21.5 1.0
CB B:TYR448 3.9 21.7 1.0
CA B:ASP447 3.9 19.5 1.0
C B:ASP447 3.9 20.5 1.0
OD1 B:ASP447 4.0 28.0 1.0
CA B:TYR448 4.0 19.8 1.0
CZ B:ARG440 4.2 24.8 1.0
CG B:TYR448 4.2 21.7 1.0
NH1 B:ARG440 4.5 19.2 1.0
N B:ASN449 4.6 22.0 1.0
C B:VAL446 4.7 20.8 1.0
CE2 B:TYR448 4.7 21.3 1.0
CG B:ASP447 4.7 26.1 1.0
N B:ASP447 4.8 18.3 1.0
ND2 B:ASN449 4.8 37.5 1.0
C B:TYR448 4.8 25.3 1.0
CB B:ASP447 4.9 21.8 1.0

Reference:

S.J.Budiardjo, T.J.Licknack, M.B.Cory, D.Kapros, A.Roy, S.Lovell, J.Douglas, J.Karanicolas. Full and Partial Agonism of A Designed Enzyme Switch. Acs Synth Biol V. 5 1475 2016.
ISSN: ESSN 2161-5063
PubMed: 27389009
DOI: 10.1021/ACSSYNBIO.6B00097
Page generated: Fri Jul 26 09:37:42 2024

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