Chlorine in PDB 6f91: Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron

Protein crystallography data

The structure of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron, PDB code: 6f91 was solved by A.J.Thompson, R.J.Spears, Y.Zhu, M.D.L.Suits, S.J.Williams, H.J.Gilbert, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.08 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 111.919, 184.542, 183.661, 90.00, 90.80, 90.00
R / Rfree (%) 16 / 18.5

Other elements in 6f91:

The structure of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron also contains other interesting chemical elements:

Calcium (Ca) 8 atoms
Sodium (Na) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron (pdb code 6f91). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron, PDB code: 6f91:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6f91

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Chlorine binding site 1 out of 8 in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:34.4
occ:1.00
 O A:HOH1086 3.0 34.2 1.0
O A:HOH1021 3.1 26.7 1.0
N A:ASN656 3.2 30.6 1.0
NZ A:LYS408 3.3 37.4 1.0
N A:SER654 3.4 22.9 1.0
CA A:PRO653 3.7 23.9 1.0
CA A:ASN656 3.7 33.2 1.0
N A:SER655 3.8 31.0 1.0
OD1 A:ASP404 3.9 31.4 1.0
N A:ILE657 3.9 32.1 1.0
OG A:SER655 4.0 32.3 1.0
O A:ALA652 4.0 31.4 1.0
C A:PRO653 4.0 25.8 1.0
O A:ILE657 4.1 29.6 1.0
CB A:PRO650 4.2 31.3 1.0
CA A:SER654 4.2 27.0 1.0
C A:SER655 4.2 36.1 1.0
C A:SER654 4.3 28.7 1.0
C A:ASN656 4.3 32.1 1.0
CA A:SER655 4.5 32.2 1.0
N A:PRO653 4.5 27.1 1.0
C A:ALA652 4.5 27.3 1.0
OD1 A:ASN656 4.5 35.4 1.0
CE A:LYS408 4.5 34.9 1.0
CB A:PRO653 4.7 25.5 1.0
CG A:ASP404 4.7 32.8 1.0
OD2 A:ASP404 4.8 30.1 1.0
CB A:SER655 4.8 30.4 1.0
C A:ILE657 4.8 35.1 1.0
CZ A:TYR658 4.9 34.4 1.0
CE1 A:TYR658 4.9 35.0 1.0
OH A:TYR658 4.9 35.3 1.0

Chlorine binding site 2 out of 8 in 6f91

Go back to Chlorine Binding Sites List in 6f91
Chlorine binding site 2 out of 8 in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:22.8
occ:1.00
 NZ B:LYS408 3.2 21.8 1.0
O B:HOH1283 3.2 22.4 1.0
O B:HOH1065 3.2 19.5 1.0
N B:ASN656 3.2 19.7 1.0
N B:SER654 3.3 18.6 1.0
CA B:PRO653 3.7 19.6 1.0
CA B:ASN656 3.7 20.7 1.0
N B:SER655 3.8 20.5 1.0
OD1 B:ASP404 3.8 22.0 1.0
C B:PRO653 4.0 19.4 1.0
N B:ILE657 4.0 21.0 1.0
O B:ALA652 4.0 20.4 1.0
OG B:SER655 4.0 19.0 1.0
CA B:SER654 4.2 20.6 1.0
O B:ILE657 4.2 21.8 1.0
C B:SER654 4.2 21.0 1.0
CB B:PRO650 4.3 24.2 1.0
C B:SER655 4.3 20.9 1.0
C B:ASN656 4.3 22.7 1.0
CE B:LYS408 4.4 22.4 1.0
CA B:SER655 4.5 19.4 1.0
N B:PRO653 4.5 19.3 1.0
OD1 B:ASN656 4.5 22.9 1.0
C B:ALA652 4.6 20.7 1.0
CG B:ASP404 4.6 21.1 1.0
CB B:PRO653 4.6 19.1 1.0
OD2 B:ASP404 4.6 21.4 1.0
CZ B:TYR658 4.8 29.7 1.0
CB B:SER655 4.9 19.6 1.0
OH B:TYR658 4.9 31.3 1.0
C B:ILE657 4.9 21.8 1.0
CE1 B:TYR658 4.9 25.9 1.0
CB B:ASN656 5.0 22.5 1.0

Chlorine binding site 3 out of 8 in 6f91

Go back to Chlorine Binding Sites List in 6f91
Chlorine binding site 3 out of 8 in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:21.8
occ:1.00
 O C:HOH1021 3.1 18.8 1.0
O C:HOH956 3.1 19.5 1.0
NZ C:LYS408 3.2 22.7 1.0
N C:ASN656 3.2 20.5 1.0
N C:SER654 3.3 18.6 1.0
CA C:ASN656 3.7 20.3 1.0
CA C:PRO653 3.7 17.9 1.0
N C:SER655 3.7 19.6 1.0
OD1 C:ASP404 3.8 22.1 1.0
N C:ILE657 4.0 21.1 1.0
O C:ALA652 4.0 17.9 1.0
OG C:SER655 4.0 20.0 1.0
C C:PRO653 4.0 17.8 1.0
CA C:SER654 4.1 18.4 1.0
C C:SER654 4.2 20.7 1.0
O C:ILE657 4.2 23.1 1.0
C C:SER655 4.2 21.7 1.0
CB C:PRO650 4.2 19.8 1.0
C C:ASN656 4.3 21.8 1.0
CA C:SER655 4.4 20.3 1.0
CE C:LYS408 4.4 22.4 1.0
OD1 C:ASN656 4.5 24.1 1.0
N C:PRO653 4.5 18.5 1.0
C C:ALA652 4.6 19.7 1.0
CG C:ASP404 4.6 22.7 1.0
CB C:PRO653 4.7 18.1 1.0
OD2 C:ASP404 4.7 23.5 1.0
CZ C:TYR658 4.8 28.4 1.0
CB C:SER655 4.8 18.6 1.0
C C:ILE657 4.9 22.5 1.0
OH C:TYR658 4.9 30.3 1.0
CE1 C:TYR658 4.9 23.4 1.0
CB C:ASN656 5.0 20.3 1.0

Chlorine binding site 4 out of 8 in 6f91

Go back to Chlorine Binding Sites List in 6f91
Chlorine binding site 4 out of 8 in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:20.6
occ:1.00
 O D:HOH1004 3.1 23.9 1.0
O D:HOH1079 3.2 19.6 1.0
NZ D:LYS408 3.2 19.9 1.0
N D:ASN656 3.3 21.3 1.0
N D:SER654 3.3 17.8 1.0
CA D:PRO653 3.6 17.0 1.0
CA D:ASN656 3.7 21.9 1.0
N D:SER655 3.8 17.9 1.0
OD1 D:ASP404 3.8 19.8 1.0
C D:PRO653 4.0 18.6 1.0
N D:ILE657 4.0 20.5 1.0
O D:ALA652 4.0 19.1 1.0
OG D:SER655 4.0 16.4 1.0
CA D:SER654 4.1 16.7 1.0
CB D:PRO650 4.2 18.3 1.0
O D:ILE657 4.2 21.3 1.0
C D:SER654 4.2 17.3 1.0
C D:SER655 4.3 20.2 1.0
C D:ASN656 4.4 21.0 1.0
N D:PRO653 4.5 17.5 1.0
CA D:SER655 4.5 17.9 1.0
CE D:LYS408 4.5 20.0 1.0
OD1 D:ASN656 4.5 22.7 1.0
C D:ALA652 4.5 17.8 1.0
CG D:ASP404 4.6 18.6 1.0
CB D:PRO653 4.6 17.3 1.0
OD2 D:ASP404 4.7 20.4 1.0
CB D:SER655 4.8 18.3 1.0
CZ D:TYR658 4.8 25.8 1.0
C D:ILE657 4.9 19.9 1.0
OH D:TYR658 4.9 25.2 1.0
CE1 D:TYR658 4.9 22.1 1.0

Chlorine binding site 5 out of 8 in 6f91

Go back to Chlorine Binding Sites List in 6f91
Chlorine binding site 5 out of 8 in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl803

b:19.5
occ:1.00
 O E:HOH1077 3.1 18.9 1.0
O E:HOH1152 3.1 17.5 1.0
NZ E:LYS408 3.2 19.1 1.0
N E:ASN656 3.2 17.9 1.0
N E:SER654 3.3 16.6 1.0
CA E:ASN656 3.7 21.2 1.0
CA E:PRO653 3.7 16.1 1.0
N E:SER655 3.7 15.5 1.0
OD1 E:ASP404 3.8 18.5 1.0
N E:ILE657 4.0 20.7 1.0
OG E:SER655 4.0 16.6 1.0
C E:PRO653 4.0 17.4 1.0
O E:ALA652 4.0 16.7 1.0
CA E:SER654 4.1 16.2 1.0
C E:SER654 4.2 17.5 1.0
O E:ILE657 4.2 21.3 1.0
C E:SER655 4.2 18.0 1.0
CB E:PRO650 4.3 17.7 1.0
C E:ASN656 4.3 21.0 1.0
OD1 E:ASN656 4.4 20.2 1.0
CA E:SER655 4.4 16.9 1.0
CE E:LYS408 4.4 18.1 1.0
N E:PRO653 4.5 17.8 1.0
C E:ALA652 4.6 18.0 1.0
CG E:ASP404 4.6 19.1 1.0
CB E:PRO653 4.7 16.5 1.0
OD2 E:ASP404 4.7 20.0 1.0
CB E:SER655 4.8 16.5 1.0
CZ E:TYR658 4.8 26.2 1.0
C E:ILE657 4.9 22.1 1.0
OH E:TYR658 4.9 23.4 1.0
CE1 E:TYR658 4.9 22.0 1.0
CB E:ASN656 5.0 20.6 1.0

Chlorine binding site 6 out of 8 in 6f91

Go back to Chlorine Binding Sites List in 6f91
Chlorine binding site 6 out of 8 in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl803

b:36.9
occ:1.00
 O F:HOH1111 2.9 41.4 1.0
O F:HOH1143 3.1 32.1 1.0
N F:ASN656 3.2 38.1 1.0
NZ F:LYS408 3.3 39.7 1.0
N F:SER654 3.4 26.0 1.0
CA F:PRO653 3.7 29.1 1.0
CA F:ASN656 3.7 35.0 1.0
N F:SER655 3.8 30.2 1.0
OD1 F:ASP404 3.8 34.7 1.0
N F:ILE657 4.0 35.9 1.0
O F:ALA652 4.0 27.8 1.0
OG F:SER655 4.0 35.8 1.0
C F:PRO653 4.0 25.9 1.0
O F:ILE657 4.2 40.6 1.0
CB F:PRO650 4.2 38.6 1.0
CA F:SER654 4.2 27.1 1.0
C F:SER654 4.3 28.4 1.0
C F:SER655 4.3 40.7 1.0
C F:ASN656 4.3 38.6 1.0
N F:PRO653 4.5 29.1 1.0
CA F:SER655 4.5 37.5 1.0
CE F:LYS408 4.5 33.0 1.0
C F:ALA652 4.5 32.9 1.0
OD1 F:ASN656 4.5 42.7 1.0
CG F:ASP404 4.6 42.0 1.0
CB F:PRO653 4.7 31.6 1.0
OD2 F:ASP404 4.7 37.5 1.0
C F:ILE657 4.8 42.7 1.0
CB F:SER655 4.8 34.0 1.0
CZ F:TYR658 4.8 46.1 1.0
CE1 F:TYR658 4.9 40.5 1.0
OH F:TYR658 4.9 44.1 1.0

Chlorine binding site 7 out of 8 in 6f91

Go back to Chlorine Binding Sites List in 6f91
Chlorine binding site 7 out of 8 in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl803

b:21.6
occ:1.00
 O G:HOH1083 3.1 19.1 1.0
O G:HOH973 3.2 21.4 1.0
N G:ASN656 3.2 18.7 1.0
NZ G:LYS408 3.2 22.8 1.0
N G:SER654 3.3 19.4 1.0
CA G:PRO653 3.7 18.9 1.0
CA G:ASN656 3.7 22.1 1.0
N G:SER655 3.8 18.1 1.0
OD1 G:ASP404 3.8 20.3 1.0
OG G:SER655 4.0 19.3 1.0
N G:ILE657 4.0 21.1 1.0
O G:ALA652 4.0 18.6 1.0
C G:PRO653 4.0 18.8 1.0
CA G:SER654 4.2 19.5 1.0
O G:ILE657 4.2 19.1 1.0
CB G:PRO650 4.2 17.3 1.0
C G:SER654 4.2 21.1 1.0
C G:SER655 4.3 18.3 1.0
C G:ASN656 4.3 22.1 1.0
CA G:SER655 4.5 18.2 1.0
N G:PRO653 4.5 17.9 1.0
CE G:LYS408 4.5 22.1 1.0
OD1 G:ASN656 4.5 20.1 1.0
C G:ALA652 4.5 20.4 1.0
CG G:ASP404 4.6 20.1 1.0
CB G:PRO653 4.7 17.8 1.0
OD2 G:ASP404 4.7 21.9 1.0
CB G:SER655 4.8 18.9 1.0
C G:ILE657 4.8 21.1 1.0
CZ G:TYR658 4.9 25.1 1.0
CE1 G:TYR658 4.9 20.9 1.0
OH G:TYR658 4.9 28.0 1.0

Chlorine binding site 8 out of 8 in 6f91

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Chlorine binding site 8 out of 8 in the Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of the Family GH92 Alpha-Mannosidase BT3965 From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl803

b:21.6
occ:1.00
 O H:HOH3340 3.1 18.5 1.0
O H:HOH3141 3.2 18.9 1.0
N H:ASN656 3.3 18.6 1.0
NZ H:LYS408 3.3 21.2 1.0
N H:SER654 3.3 19.1 1.0
CA H:PRO653 3.6 18.8 1.0
CA H:ASN656 3.7 20.7 1.0
N H:SER655 3.8 20.8 1.0
OD1 H:ASP404 3.8 22.2 1.0
N H:ILE657 4.0 20.7 1.0
O H:ALA652 4.0 19.2 1.0
C H:PRO653 4.0 18.6 1.0
OG H:SER655 4.0 20.3 1.0
O H:ILE657 4.2 22.8 1.0
CA H:SER654 4.2 21.4 1.0
CB H:PRO650 4.2 19.1 1.0
C H:SER654 4.2 20.4 1.0
C H:SER655 4.3 21.6 1.0
C H:ASN656 4.3 22.1 1.0
N H:PRO653 4.5 18.7 1.0
CA H:SER655 4.5 20.1 1.0
CE H:LYS408 4.5 19.8 1.0
C H:ALA652 4.5 19.3 1.0
OD1 H:ASN656 4.5 23.2 1.0
CG H:ASP404 4.6 21.0 1.0
CB H:PRO653 4.6 21.2 1.0
OD2 H:ASP404 4.7 21.6 1.0
C H:ILE657 4.8 21.3 1.0
CB H:SER655 4.8 19.9 1.0
CE1 H:TYR658 4.9 25.6 1.0
CZ H:TYR658 4.9 28.0 1.0
OH H:TYR658 5.0 29.5 1.0

Reference:

A.J.Thompson, R.J.Spears, Y.Zhu, M.D.L.Suits, S.J.Williams, H.J.Gilbert, G.J.Davies. Bacteroides Thetaiotaomicron Generates Diverse Alpha-Mannosidase Activities Through Subtle Evolution of A Distal Substrate-Binding Motif. Acta Crystallogr D Struct V. 74 394 2018BIOL.
ISSN: ISSN 2059-7983
PubMed: 29717710
DOI: 10.1107/S2059798318002942
Page generated: Sat Dec 12 12:58:03 2020

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