Chlorine in PDB 6bpw: Crystal Structure of Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor

Enzymatic activity of Crystal Structure of Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor

All present enzymatic activity of Crystal Structure of Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor:
1.13.11.20;

Protein crystallography data

The structure of Crystal Structure of Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor, PDB code: 6bpw was solved by A.Liu, J.Li, I.Shin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.83 / 2.43
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 131.098, 131.098, 34.292, 90.00, 90.00, 120.00
R / Rfree (%) 16 / 20.6

Other elements in 6bpw:

The structure of Crystal Structure of Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor also contains other interesting chemical elements:

Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor (pdb code 6bpw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor, PDB code: 6bpw:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6bpw

Go back to Chlorine Binding Sites List in 6bpw
Chlorine binding site 1 out of 3 in the Crystal Structure of Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor


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 Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl157

b:44.1
occ:0.65
 CL1 A:2LT157 0.0 44.1 0.7
CE1 A:2LT157 1.7 36.7 0.7
CE1 A:2LT157 2.0 36.9 0.3
CZ A:2LT157 2.1 36.2 0.3
SG A:CYS93 2.2 31.5 0.3
OH A:2LT157 2.4 38.3 0.3
CD1 A:2LT157 2.7 35.5 0.7
CZ A:2LT157 2.7 36.0 0.7
CD1 A:2LT157 2.9 36.0 0.3
OH A:2LT157 3.0 40.2 0.7
O A:HOH405 3.1 40.6 1.0
O A:PHE94 3.1 31.9 1.0
CE2 A:2LT157 3.1 35.6 0.3
ND1 A:HIS155 3.3 35.5 1.0
CB A:CYS93 3.5 37.1 0.7
CB A:CYS93 3.6 37.1 0.3
CB A:HIS155 3.6 31.3 1.0
N A:PHE94 3.7 32.2 1.0
C A:PHE94 3.7 31.6 1.0
CG A:2LT157 3.7 34.6 0.3
CG A:HIS155 3.8 37.4 1.0
CD2 A:2LT157 3.8 35.5 0.3
C A:CYS93 3.8 33.0 1.0
CA A:CYS93 3.9 34.8 0.3
CA A:CYS93 3.9 34.8 0.7
O A:LEU156 3.9 32.0 1.0
CG A:2LT157 4.0 34.2 0.7
CE2 A:2LT157 4.0 40.9 0.7
CA A:HIS155 4.1 32.4 1.0
N A:LEU156 4.1 25.2 1.0
CL2 A:2LT157 4.2 40.4 0.3
CA A:PHE94 4.3 27.3 1.0
CE1 A:HIS155 4.3 41.1 1.0
CB A:LEU95 4.4 29.6 1.0
N A:LEU95 4.4 29.5 1.0
SG A:CYS93 4.4 41.7 0.7
C A:LEU156 4.5 30.8 1.0
C A:HIS155 4.5 34.7 1.0
O A:CYS93 4.5 27.5 1.0
CD2 A:2LT157 4.5 36.8 0.7
CA A:LEU95 4.6 26.3 1.0
CG A:LEU95 4.9 39.9 1.0
O A:HOH402 4.9 40.1 1.0
CD2 A:HIS155 5.0 35.4 1.0
CA A:LEU156 5.0 28.4 1.0

Chlorine binding site 2 out of 3 in 6bpw

Go back to Chlorine Binding Sites List in 6bpw
Chlorine binding site 2 out of 3 in the Crystal Structure of Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor


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 Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl157

b:47.0
occ:0.65
 CL2 A:2LT157 0.0 47.0 0.7
CE2 A:2LT157 1.7 40.9 0.7
CD2 A:2LT157 2.7 36.8 0.7
CZ A:2LT157 2.7 36.0 0.7
CL2 A:2LT157 2.7 40.4 0.3
CE2 A:2LT157 2.8 35.6 0.3
O A:HOH402 2.8 40.1 1.0
OH A:2LT157 3.0 40.2 0.7
O A:HOH421 3.2 45.4 1.0
CD2 A:2LT157 3.3 35.5 0.3
CZ A:2LT157 3.3 36.2 0.3
O A:HOH439 3.4 52.3 1.0
SD A:MET179 3.4 74.2 1.0
NH1 A:ARG60 3.6 42.9 0.7
NH1 A:ARG60 3.7 43.3 0.3
CZ A:PHE161 3.8 36.2 1.0
OH A:2LT157 3.8 38.3 0.3
O A:HOH465 3.8 52.9 1.0
CE A:MET179 4.0 57.7 1.0
CG A:2LT157 4.0 34.2 0.7
CE1 A:2LT157 4.1 36.7 0.7
CE1 A:PHE161 4.1 39.0 1.0
CG A:2LT157 4.2 34.6 0.3
CE1 A:2LT157 4.2 36.9 0.3
NH2 A:ARG60 4.3 45.5 0.3
O A:HOH401 4.4 58.6 1.0
CZ A:ARG60 4.4 45.5 0.3
CZ A:ARG60 4.5 45.3 0.7
CD1 A:2LT157 4.5 35.5 0.7
CD1 A:2LT157 4.6 36.0 0.3
CE2 A:PHE161 4.6 38.8 1.0
NH2 A:ARG60 4.9 49.0 0.7
SD A:MET73 4.9 54.6 1.0

Chlorine binding site 3 out of 3 in 6bpw

Go back to Chlorine Binding Sites List in 6bpw
Chlorine binding site 3 out of 3 in the Crystal Structure of Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor


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 Ferrous Form of the CL2-TYR157 Human Cysteine Dioxygenase with Both Uncrosslinked and Crosslinked Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl157

b:40.4
occ:0.35
 CL2 A:2LT157 0.0 40.4 0.3
CE2 A:2LT157 1.7 35.6 0.3
CZ A:2LT157 2.3 36.0 0.7
CE2 A:2LT157 2.4 40.9 0.7
OH A:2LT157 2.5 40.2 0.7
CZ A:2LT157 2.7 36.2 0.3
CD2 A:2LT157 2.7 35.5 0.3
CL2 A:2LT157 2.7 47.0 0.7
O A:HOH421 2.9 45.4 1.0
OH A:2LT157 3.0 38.3 0.3
CE1 A:2LT157 3.2 36.7 0.7
CD2 A:2LT157 3.2 36.8 0.7
SD A:MET73 3.3 54.6 1.0
NH1 A:ARG60 3.4 42.9 0.7
ND1 A:HIS155 3.4 35.5 1.0
CB A:HIS155 3.5 31.3 1.0
NH1 A:ARG60 3.5 43.3 0.3
CG A:HIS155 3.7 37.4 1.0
CG A:MET73 3.8 41.1 1.0
CD1 A:2LT157 3.9 35.5 0.7
CG A:2LT157 3.9 34.2 0.7
O A:HOH402 4.0 40.1 1.0
CG A:2LT157 4.0 34.6 0.3
CE1 A:2LT157 4.0 36.9 0.3
CL1 A:2LT157 4.2 44.1 0.7
CD1 A:LEU75 4.3 28.5 1.0
CE A:MET73 4.3 44.9 1.0
CE1 A:HIS155 4.4 41.1 1.0
CD1 A:2LT157 4.5 36.0 0.3
CZ A:ARG60 4.5 45.5 0.3
CZ A:ARG60 4.7 45.3 0.7
NH2 A:ARG60 4.7 45.5 0.3
CD2 A:HIS155 4.7 35.4 1.0
CD2 A:LEU75 4.9 36.3 1.0
CA A:HIS155 4.9 32.4 1.0

Reference:

J.Li, W.P.Griffith, I.Davis, I.Shin, J.Wang, F.Li, Y.Wang, D.J.Wherritt, A.Liu. Cleavage of A Carbon-Fluorine Bond By An Engineered Cysteine Dioxygenase. Nat. Chem. Biol. V. 14 853 2018.
ISSN: ESSN 1552-4469
PubMed: 29942080
DOI: 10.1038/S41589-018-0085-5
Page generated: Sat Dec 12 12:47:04 2020

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