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Chlorine in PDB 4h3u: Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928

Protein crystallography data

The structure of Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928, PDB code: 4h3u was solved by E.V.Filippova, G.Minasov, L.Shuvalova, O.Kiryukhina, R.Jedrzejczak, A.Joachimiak, W.F.Anderson, Midwest Center For Structural Genomics(Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.94 / 1.15
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 61.578, 61.578, 144.576, 90.00, 90.00, 120.00
R / Rfree (%) 12.8 / 14.3

Other elements in 4h3u:

The structure of Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928 also contains other interesting chemical elements:

Cadmium (Cd) 7 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928 (pdb code 4h3u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928, PDB code: 4h3u:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 4h3u

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Chlorine binding site 1 out of 9 in the Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl205

b:11.1
occ:1.00
 CD A:CD202 2.4 9.3 0.9
O B:TYR114 3.4 7.4 1.0
C A:TYR114 3.5 7.1 1.0
O A:TYR114 3.5 7.3 1.0
N B:ALA36 3.6 9.4 1.0
N B:TYR114 3.6 7.7 1.0
N A:SER115 3.7 7.6 1.0
CA B:TYR113 3.7 7.8 1.0
CB B:HIS35 3.7 9.2 1.0
C B:HIS35 3.7 8.4 1.0
CA B:ALA36 3.8 10.2 1.0
CD1 B:TYR113 3.8 10.1 1.0
CA A:SER115 3.9 7.8 1.0
CB B:TYR113 3.9 8.8 1.0
O B:HIS35 4.1 10.3 1.0
CB B:ALA36 4.1 10.9 1.0
CA A:TYR114 4.1 7.6 1.0
C B:TYR113 4.2 8.0 1.0
CL A:CL206 4.2 12.1 1.0
N A:TYR114 4.2 7.9 1.0
CB A:SER115 4.2 7.9 1.0
CL B:CL204 4.3 11.0 1.0
CG B:TYR113 4.3 8.4 1.0
CA B:HIS35 4.3 9.1 1.0
C B:TYR114 4.4 7.3 1.0
CA B:TYR114 4.6 7.8 1.0
O B:ASP112 4.7 8.0 1.0
CE1 B:TYR113 4.9 10.8 1.0
N B:TYR113 5.0 7.4 1.0
CG B:HIS35 5.0 8.7 1.0

Chlorine binding site 2 out of 9 in 4h3u

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Chlorine binding site 2 out of 9 in the Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:12.1
occ:1.00
 CD A:CD202 2.5 9.3 0.9
O A:HOH328 3.1 16.8 1.0
O B:HOH325 3.1 16.0 1.0
N A:LEU116 3.4 8.1 1.0
N B:LEU116 3.4 8.2 1.0
O B:TYR114 3.4 7.4 1.0
O A:TYR114 3.4 7.3 1.0
CA B:SER115 3.9 8.4 1.0
CA A:SER115 3.9 7.8 1.0
CB B:LEU116 4.1 11.9 1.0
CB A:LEU116 4.1 10.7 1.0
C A:SER115 4.2 7.8 1.0
C B:SER115 4.2 8.2 1.0
CL B:CL204 4.2 11.0 1.0
CL A:CL205 4.2 11.1 1.0
CA A:LEU116 4.3 8.8 1.0
CA B:LEU116 4.3 9.7 1.0
C A:TYR114 4.4 7.1 1.0
C B:TYR114 4.4 7.3 1.0
N B:SER115 4.7 8.0 1.0
N A:SER115 4.7 7.6 1.0
N A:SER117 4.7 10.0 1.0
N B:SER117 4.7 9.8 1.0
CA A:ALA36 4.8 9.9 1.0
CA B:ALA36 4.8 10.2 1.0
CB A:ALA36 4.8 10.6 1.0
CB B:ALA36 4.8 10.9 1.0
CB A:SER115 4.9 7.9 1.0
CB B:SER115 4.9 8.5 1.0
OG A:SER115 5.0 9.1 1.0
OG B:SER115 5.0 9.6 1.0

Chlorine binding site 3 out of 9 in 4h3u

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Chlorine binding site 3 out of 9 in the Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:21.1
occ:0.50
 CL A:CL207 0.0 21.1 0.5
CL A:CL207 1.5 33.4 0.5
CL A:CL208 2.3 44.8 1.0
N A:MSE1 2.7 48.8 1.0
CD B:CD203 3.3 36.6 1.0
NE2 B:HIS74 3.7 23.5 1.0
O A:HOH396 3.9 25.7 1.0
CD2 B:HIS74 3.9 20.6 1.0
O B:HOH480 4.0 23.8 1.0
CA A:MSE1 4.2 43.7 1.0
CB A:TYR69 4.2 9.8 0.5
O A:ALA68 4.2 11.1 1.0
CB A:TYR69 4.3 12.7 0.5
O A:HOH426 4.5 37.0 0.5
CD2 A:TYR69 4.5 8.8 0.5
CE1 B:HIS74 4.6 24.7 1.0
O A:HOH426 4.7 25.5 0.5
CG A:TYR69 4.7 7.2 0.5
CD2 A:TYR69 4.9 13.7 0.5
O B:HOH481 4.9 36.3 1.0
CB A:MSE1 4.9 40.6 1.0
CG B:HIS74 4.9 15.9 1.0

Chlorine binding site 4 out of 9 in 4h3u

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Chlorine binding site 4 out of 9 in the Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:33.4
occ:0.50
 CL A:CL207 0.0 33.4 0.5
CL A:CL207 1.5 21.1 0.5
O B:HOH480 2.7 23.8 1.0
CD B:CD203 2.7 36.6 1.0
N A:MSE1 2.9 48.8 1.0
CL A:CL208 3.0 44.8 1.0
NE2 B:HIS74 3.9 23.5 1.0
O B:HOH481 3.9 36.3 1.0
CD2 B:HIS74 4.1 20.6 1.0
CA A:MSE1 4.2 43.7 1.0
O A:HOH426 4.4 37.0 0.5
CB A:MSE1 4.4 40.6 1.0
O A:HOH396 4.7 25.7 1.0
O A:HOH426 4.8 25.5 0.5
O B:HOH430 4.9 34.8 1.0

Chlorine binding site 5 out of 9 in 4h3u

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Chlorine binding site 5 out of 9 in the Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:44.8
occ:1.00
 CL A:CL207 2.3 21.1 0.5
O A:HOH426 2.8 37.0 0.5
CL A:CL207 3.0 33.4 0.5
O A:HOH426 3.0 25.5 0.5
CD B:CD203 3.0 36.6 1.0
N A:MSE1 3.3 48.8 1.0
NE2 B:HIS74 3.8 23.5 1.0
CB A:LYS67 4.2 15.3 1.0
CD A:LYS67 4.2 18.9 1.0
CA A:MSE1 4.3 43.7 1.0
CE1 B:HIS74 4.3 24.7 1.0
CE A:LYS67 4.6 24.2 1.0
CG A:LYS67 4.7 14.6 1.0
CD2 B:HIS74 4.7 20.6 1.0
O B:HOH480 4.8 23.8 1.0
O A:HOH353 4.8 27.6 1.0
NZ A:LYS67 4.8 31.7 1.0
O A:ALA68 4.8 11.1 1.0
CD2 A:TYR69 4.9 8.8 0.5

Chlorine binding site 6 out of 9 in 4h3u

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Chlorine binding site 6 out of 9 in the Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:21.3
occ:0.50
 CL A:CL209 0.0 21.3 0.5
CL A:CL209 1.4 33.0 0.5
CL B:CL205 2.3 43.5 1.0
CD A:CD204 3.3 37.6 1.0
O A:HOH484 3.4 44.9 1.0
NE2 A:HIS74 3.8 23.1 1.0
O B:HOH395 3.8 25.4 1.0
O A:ACT211 3.8 51.1 1.0
CD2 A:HIS74 4.0 20.3 1.0
O B:ALA68 4.2 11.2 1.0
CB B:TYR69 4.2 12.7 0.5
CB B:TYR69 4.2 9.6 0.5
C A:ACT211 4.4 53.1 1.0
OXT A:ACT211 4.4 61.5 1.0
O A:ACT210 4.4 43.2 1.0
CD2 B:TYR69 4.5 9.4 0.5
CE1 A:HIS74 4.7 21.3 1.0
CG B:TYR69 4.7 8.2 0.5
OXT A:ACT210 4.8 38.0 1.0
CD2 B:TYR69 4.9 13.2 0.5
CG A:HIS74 4.9 15.1 1.0
C A:ACT210 4.9 38.3 1.0
CG B:TYR69 5.0 12.2 0.5

Chlorine binding site 7 out of 9 in 4h3u

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Chlorine binding site 7 out of 9 in the Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:33.0
occ:0.50
 CL A:CL209 0.0 33.0 0.5
CL A:CL209 1.4 21.3 0.5
CD A:CD204 2.7 37.6 1.0
CL B:CL205 2.9 43.5 1.0
O A:ACT211 2.9 51.1 1.0
OXT A:ACT211 3.1 61.5 1.0
C A:ACT211 3.2 53.1 1.0
O A:HOH484 3.2 44.9 1.0
O A:ACT210 3.8 43.2 1.0
NE2 A:HIS74 3.9 23.1 1.0
CD2 A:HIS74 4.1 20.3 1.0
CH3 A:ACT211 4.3 54.1 1.0
O B:HOH395 4.7 25.4 1.0
C A:ACT210 4.7 38.3 1.0
OXT A:ACT210 4.8 38.0 1.0
O A:HOH471 4.9 31.6 1.0

Chlorine binding site 8 out of 9 in 4h3u

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Chlorine binding site 8 out of 9 in the Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:11.0
occ:1.00
 CD A:CD202 2.4 9.3 0.9
O A:TYR114 3.4 7.3 1.0
C B:TYR114 3.5 7.3 1.0
O B:TYR114 3.5 7.4 1.0
N A:ALA36 3.5 9.0 1.0
N A:TYR114 3.6 7.9 1.0
N B:SER115 3.7 8.0 1.0
CB A:HIS35 3.7 9.3 1.0
CA A:TYR113 3.7 7.6 1.0
C A:HIS35 3.8 8.2 1.0
CA A:ALA36 3.8 9.9 1.0
CA B:SER115 3.8 8.4 1.0
CD1 A:TYR113 3.8 9.6 1.0
CB A:TYR113 3.9 8.9 1.0
O A:HIS35 4.0 9.8 1.0
CB A:ALA36 4.1 10.6 1.0
CA B:TYR114 4.1 7.8 1.0
C A:TYR113 4.2 7.7 1.0
CL A:CL206 4.2 12.1 1.0
N B:TYR114 4.2 7.7 1.0
CB B:SER115 4.3 8.5 1.0
CL A:CL205 4.3 11.1 1.0
CG A:TYR113 4.3 8.4 1.0
CA A:HIS35 4.3 8.4 1.0
C A:TYR114 4.4 7.1 1.0
CA A:TYR114 4.6 7.6 1.0
O A:ASP112 4.7 7.9 1.0
CE1 A:TYR113 4.9 10.6 1.0
N A:TYR113 5.0 7.4 1.0
CG A:HIS35 5.0 8.6 1.0

Chlorine binding site 9 out of 9 in 4h3u

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Chlorine binding site 9 out of 9 in the Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Hypothetical Protein with Ketosteroid Isomerase- Like Protein Fold From Catenulispora Acidiphila Dsm 44928 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:43.5
occ:1.00
 CL A:CL209 2.3 21.3 0.5
CL A:CL209 2.9 33.0 0.5
CD A:CD204 3.1 37.6 1.0
OXT A:ACT210 3.1 38.0 1.0
O A:ACT210 3.2 43.2 1.0
C A:ACT210 3.2 38.3 1.0
O A:HOH305 3.2 42.2 1.0
NE2 A:HIS74 3.8 23.1 1.0
CD B:LYS67 4.1 20.4 1.0
CB B:LYS67 4.1 15.8 1.0
CH3 A:ACT210 4.2 36.2 1.0
CE1 A:HIS74 4.2 21.3 1.0
CE B:LYS67 4.5 25.4 1.0
CG B:LYS67 4.6 15.3 1.0
CD2 A:HIS74 4.7 20.3 1.0
O B:HOH396 4.8 25.9 1.0
NZ B:LYS67 4.8 29.2 1.0
O B:ALA68 4.8 11.2 1.0
CD2 B:TYR69 4.8 9.4 0.5
O A:ACT211 4.9 51.1 1.0
OXT A:ACT211 4.9 61.5 1.0

Reference:

E.V.Filippova, C.H.Luan, S.F.Dunne, O.Kiryukhina, G.Minasov, L.Shuvalova, W.F.Anderson. Structural Characterization of A Hypothetical Protein: A Potential Agent Involved in Trimethylamine Metabolism in Catenulispora Acidiphila. J.Struct.Funct.Genom. V. 15 33 2014.
ISSN: ISSN 1345-711X
PubMed: 24562475
DOI: 10.1007/S10969-014-9176-Z
Page generated: Sat Dec 12 10:41:34 2020

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