Chlorine in PDB 6std: Scytalone Dehydratase Plus Inhibitor 3

Enzymatic activity of Scytalone Dehydratase Plus Inhibitor 3

All present enzymatic activity of Scytalone Dehydratase Plus Inhibitor 3:
4.2.1.94;

Protein crystallography data

The structure of Scytalone Dehydratase Plus Inhibitor 3, PDB code: 6std was solved by Z.Wawrzak, T.Sandalova, J.J.Steffens, G.S.Basarab, T.Lundqvist, Y.Lindqvist, D.B.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 1.80
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 80.680, 91.410, 161.020, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 22.4

Other elements in 6std:

The structure of Scytalone Dehydratase Plus Inhibitor 3 also contains other interesting chemical elements:

Bromine (Br) 3 atoms
Calcium (Ca) 5 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Scytalone Dehydratase Plus Inhibitor 3 (pdb code 6std). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Scytalone Dehydratase Plus Inhibitor 3, PDB code: 6std:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6std

Go back to Chlorine Binding Sites List in 6std
Chlorine binding site 1 out of 6 in the Scytalone Dehydratase Plus Inhibitor 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Scytalone Dehydratase Plus Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:22.6
occ:1.00
 CL15 A:MS2601 0.0 22.6 1.0
C9A A:MS2601 1.8 23.7 1.0
C17 A:MS2601 2.8 22.8 1.0
C8 A:MS2601 2.9 22.4 1.0
CL16 A:MS2601 3.0 21.1 1.0
C7 A:MS2601 3.2 22.1 1.0
O1 A:MS2601 3.2 22.5 1.0
OD1 A:ASN131 3.6 20.9 1.0
CH2 A:TRP26 3.7 19.3 1.0
CD2 A:LEU106 3.7 27.2 1.0
CZ2 A:TRP26 3.8 16.2 1.0
CD1 A:LEU147 3.9 19.1 1.0
N1 A:MS2601 4.1 17.6 1.0
CD2 A:HIS85 4.1 14.7 1.0
C A:MS2601 4.1 21.3 1.0
H99 A:MS2601 4.4 0.0 0.0
O A:HOH621 4.4 20.1 1.0
S9B A:MS2601 4.5 24.9 1.0
CG A:ASN131 4.6 16.4 1.0
NE2 A:HIS85 4.7 16.9 1.0
ND2 A:ASN131 4.7 14.5 1.0
CE2 A:TYR30 4.9 13.5 1.0
C12 A:MS2601 4.9 21.9 1.0
C5 A:MS2601 5.0 17.2 1.0
CZ3 A:TRP26 5.0 15.9 1.0

Chlorine binding site 2 out of 6 in 6std

Go back to Chlorine Binding Sites List in 6std
Chlorine binding site 2 out of 6 in the Scytalone Dehydratase Plus Inhibitor 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Scytalone Dehydratase Plus Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:21.1
occ:1.00
 CL16 A:MS2601 0.0 21.1 1.0
C9A A:MS2601 1.8 23.7 1.0
C8 A:MS2601 2.9 22.4 1.0
C17 A:MS2601 2.9 22.8 1.0
CL15 A:MS2601 3.0 22.6 1.0
C A:MS2601 3.2 21.3 1.0
S9B A:MS2601 3.3 24.9 1.0
ND2 A:ASN131 3.6 14.5 1.0
CB A:PRO149 3.8 20.3 1.0
OG A:SER129 3.8 23.4 1.0
CB A:SER129 3.9 18.6 1.0
C12 A:MS2601 4.1 21.9 1.0
C7 A:MS2601 4.1 22.1 1.0
OD1 A:ASN131 4.1 20.9 1.0
CG1 A:ILE151 4.2 22.7 1.0
CD2 A:LEU106 4.2 27.2 1.0
CG A:ASN131 4.3 16.4 1.0
CD1 A:ILE151 4.3 29.7 1.0
O1 A:MS2601 4.4 22.5 1.0
O9B A:MS2601 4.6 25.4 1.0
CG A:PRO149 4.7 22.7 1.0
CG2 A:VAL108 4.9 17.6 1.0

Chlorine binding site 3 out of 6 in 6std

Go back to Chlorine Binding Sites List in 6std
Chlorine binding site 3 out of 6 in the Scytalone Dehydratase Plus Inhibitor 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Scytalone Dehydratase Plus Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl600

b:28.7
occ:1.00
 CL15 B:MS2600 0.0 28.7 1.0
C9A B:MS2600 1.8 25.8 1.0
C17 B:MS2600 2.8 26.0 1.0
C8 B:MS2600 2.9 24.8 1.0
CL16 B:MS2600 3.0 25.0 1.0
O1 B:MS2600 3.1 26.2 1.0
C7 B:MS2600 3.1 24.4 1.0
CH2 B:TRP26 3.7 20.7 1.0
CD2 B:LEU106 3.7 26.0 1.0
OD1 B:ASN131 3.8 25.6 1.0
CZ2 B:TRP26 3.8 18.2 1.0
CD1 B:LEU147 4.0 23.6 1.0
CD2 B:HIS85 4.0 14.3 1.0
N1 B:MS2600 4.1 19.5 1.0
C B:MS2600 4.2 24.6 1.0
O B:HOH603 4.3 24.0 1.0
S9B B:MS2600 4.4 27.3 1.0
H99 B:MS2600 4.5 0.0 0.0
NE2 B:HIS85 4.6 17.2 1.0
CG B:ASN131 4.7 22.1 1.0
ND2 B:ASN131 4.8 19.1 1.0
CE2 B:TYR30 4.8 19.3 1.0
C12 B:MS2600 4.8 24.9 1.0
CZ3 B:TRP26 4.9 20.2 1.0
C5 B:MS2600 5.0 19.7 1.0

Chlorine binding site 4 out of 6 in 6std

Go back to Chlorine Binding Sites List in 6std
Chlorine binding site 4 out of 6 in the Scytalone Dehydratase Plus Inhibitor 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Scytalone Dehydratase Plus Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl600

b:25.0
occ:1.00
 CL16 B:MS2600 0.0 25.0 1.0
C9A B:MS2600 1.8 25.8 1.0
C8 B:MS2600 2.9 24.8 1.0
C17 B:MS2600 2.9 26.0 1.0
CL15 B:MS2600 3.0 28.7 1.0
S9B B:MS2600 3.2 27.3 1.0
C B:MS2600 3.2 24.6 1.0
ND2 B:ASN131 3.6 19.1 1.0
CB B:PRO149 3.7 22.0 1.0
OG B:SER129 3.8 26.8 1.0
CB B:SER129 3.9 21.4 1.0
C12 B:MS2600 4.0 24.9 1.0
CD1 B:ILE151 4.0 36.0 1.0
CG1 B:ILE151 4.1 24.3 1.0
C7 B:MS2600 4.1 24.4 1.0
OD1 B:ASN131 4.1 25.6 1.0
CD2 B:LEU106 4.3 26.0 1.0
CG B:ASN131 4.3 22.1 1.0
O1 B:MS2600 4.4 26.2 1.0
O9B B:MS2600 4.6 23.7 1.0
CG B:PRO149 4.6 26.0 1.0

Chlorine binding site 5 out of 6 in 6std

Go back to Chlorine Binding Sites List in 6std
Chlorine binding site 5 out of 6 in the Scytalone Dehydratase Plus Inhibitor 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Scytalone Dehydratase Plus Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl602

b:24.9
occ:1.00
 CL15 C:MS2602 0.0 24.9 1.0
C9A C:MS2602 1.8 22.7 1.0
C17 C:MS2602 2.8 20.2 1.0
C8 C:MS2602 2.9 21.6 1.0
CL16 C:MS2602 2.9 21.9 1.0
C7 C:MS2602 3.1 19.8 1.0
O1 C:MS2602 3.2 20.4 1.0
OD1 C:ASN131 3.6 20.7 1.0
CH2 C:TRP26 3.7 15.3 1.0
CZ2 C:TRP26 3.8 14.1 1.0
CD2 C:LEU106 3.8 27.8 1.0
CD1 C:LEU147 3.9 18.8 1.0
N1 C:MS2602 4.1 16.6 1.0
C C:MS2602 4.1 19.8 1.0
CD2 C:HIS85 4.1 17.6 1.0
O C:HOH607 4.4 21.9 1.0
H99 C:MS2602 4.5 0.0 0.0
S9B C:MS2602 4.5 19.4 1.0
CG C:ASN131 4.5 19.3 1.0
NE2 C:HIS85 4.7 19.5 1.0
ND2 C:ASN131 4.7 17.3 1.0
CE2 C:TYR30 4.9 18.2 1.0
C12 C:MS2602 4.9 22.8 1.0
C5 C:MS2602 5.0 17.1 1.0

Chlorine binding site 6 out of 6 in 6std

Go back to Chlorine Binding Sites List in 6std
Chlorine binding site 6 out of 6 in the Scytalone Dehydratase Plus Inhibitor 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Scytalone Dehydratase Plus Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl602

b:21.9
occ:1.00
 CL16 C:MS2602 0.0 21.9 1.0
C9A C:MS2602 1.7 22.7 1.0
C8 C:MS2602 2.8 21.6 1.0
C17 C:MS2602 2.9 20.2 1.0
CL15 C:MS2602 2.9 24.9 1.0
C C:MS2602 3.2 19.8 1.0
S9B C:MS2602 3.3 19.4 1.0
ND2 C:ASN131 3.5 17.3 1.0
CB C:PRO149 3.8 21.0 1.0
OG C:SER129 4.0 22.8 1.0
C12 C:MS2602 4.0 22.8 1.0
OD1 C:ASN131 4.0 20.7 1.0
C7 C:MS2602 4.1 19.8 1.0
CB C:SER129 4.1 18.2 1.0
CG C:ASN131 4.2 19.3 1.0
CG1 C:ILE151 4.2 21.4 1.0
CD2 C:LEU106 4.3 27.8 1.0
O1 C:MS2602 4.3 20.4 1.0
CD1 C:ILE151 4.3 26.3 1.0
O9B C:MS2602 4.6 22.6 1.0
CG C:PRO149 4.7 20.5 1.0

Reference:

Z.Wawrzak, T.Sandalova, J.J.Steffens, G.S.Basarab, T.Lundqvist, Y.Lindqvist, D.B.Jordan. High-Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH. Proteins V. 35 425 1999.
ISSN: ISSN 0887-3585
PubMed: 10382670
DOI: 10.1002/(SICI)1097-0134(19990601)35:4<425::AID-PROT6>3.3.CO;2-T
Page generated: Sat Dec 12 13:41:00 2020

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