Chlorine in PDB 5zzg: X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp

The structure of X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp, PDB code: 5zzg was solved by H.Yuan, Y.W.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.46 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.899, 49.477, 77.333, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22.9

The structure of X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp (pdb code 5zzg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp, PDB code: 5zzg:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:52.0 occ:1.00 CL2 A:T6C202 0.0 52.0 1.0 C2 A:T6C202 1.8 55.3 1.0 C3 A:T6C202 2.8 51.9 1.0 C1 A:T6C202 2.8 54.8 1.0 O1 A:T6C202 3.0 64.1 1.0 C1C A:HEM201 3.1 24.7 1.0 NC A:HEM201 3.2 22.1 1.0 CD1 A:ILE107 3.3 22.9 1.0 C2C A:HEM201 3.3 25.4 1.0 C4C A:HEM201 3.4 27.6 1.0 C3C A:HEM201 3.5 25.7 1.0 CG2 A:VAL68 3.6 23.2 1.0 CHC A:HEM201 3.6 24.6 1.0 C4B A:HEM201 3.8 20.6 1.0 CD2 A:LEU29 3.9 21.7 1.0 C4 A:T6C202 4.0 53.4 1.0 C6 A:T6C202 4.1 55.8 1.0 CMC A:HEM201 4.1 28.8 1.0 CHD A:HEM201 4.1 27.3 1.0 FE A:HEM201 4.3 22.7 1.0 NB A:HEM201 4.3 19.8 1.0 CAC A:HEM201 4.4 33.9 1.0 CG1 A:VAL68 4.5 20.3 1.0 C5 A:T6C202 4.6 53.8 1.0 CB A:VAL68 4.6 18.8 1.0 CG1 A:ILE107 4.7 22.7 1.0 CD2 A:LEU32 4.7 25.8 1.0 OH A:TYR43 4.8 89.3 1.0 C1D A:HEM201 4.9 25.3 1.0 C3B A:HEM201 5.0 22.6 1.0 ND A:HEM201 5.0 24.1 1.0

Chlorine binding site 2 out of 3 in the X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:66.6 occ:1.00 CL6 A:T6C202 0.0 66.6 1.0 C6 A:T6C202 1.8 55.8 1.0 CE1 A:TYR43 2.2 89.0 1.0 C5 A:T6C202 2.7 53.8 1.0 C1 A:T6C202 2.8 54.8 1.0 CD1 A:TYR43 3.0 93.4 1.0 O1 A:T6C202 3.1 64.1 1.0 CZ A:TYR43 3.2 88.7 1.0 OD2 A:ASP64 3.3 43.1 1.0 CZ A:PHE46 3.4 46.0 1.0 OH A:TYR43 3.5 89.3 1.0 CE2 A:PHE46 3.8 43.1 1.0 C4 A:T6C202 4.0 53.4 1.0 C2 A:T6C202 4.1 55.3 1.0 CG A:ASP64 4.1 37.2 1.0 CG A:TYR43 4.3 95.4 1.0 CE1 A:PHE46 4.3 40.5 1.0 CB A:ASP64 4.4 24.7 1.0 CE2 A:TYR43 4.4 91.3 1.0 C3 A:T6C202 4.6 51.9 1.0 CMD A:HEM201 4.6 29.1 1.0 CZ A:PHE33 4.7 31.4 1.0 CHD A:HEM201 4.8 27.3 1.0 CD2 A:TYR43 4.8 91.4 1.0 C2D A:HEM201 4.9 27.7 1.0 CD2 A:PHE46 5.0 43.4 1.0

Chlorine binding site 3 out of 3 in the X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of F43Y/H64D Sperm Whale Myoglobin in Complex with Tcp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:55.4 occ:1.00 CL4 A:T6C202 0.0 55.4 1.0 C4 A:T6C202 1.8 53.4 1.0 C5 A:T6C202 2.6 53.8 1.0 C3 A:T6C202 2.7 51.9 1.0 CHA A:HEM201 3.2 23.9 1.0 C4D A:HEM201 3.3 26.7 1.0 C1A A:HEM201 3.3 21.9 1.0 NA A:HEM201 3.5 22.7 1.0 CG2 A:THR67 3.6 22.0 1.0 ND A:HEM201 3.6 24.1 1.0 CB A:THR67 3.9 22.1 1.0 CBD A:HEM201 3.9 34.2 1.0 C6 A:T6C202 3.9 55.8 1.0 O A:ASP64 4.0 23.1 1.0 C2A A:HEM201 4.0 21.1 1.0 C2 A:T6C202 4.0 55.3 1.0 C3D A:HEM201 4.1 28.5 1.0 OD1 A:ASP64 4.1 37.9 1.0 CG A:ASP64 4.2 37.2 1.0 CG2 A:VAL68 4.2 23.2 1.0 CB A:ASP64 4.3 24.7 1.0 FE A:HEM201 4.3 22.7 1.0 C4A A:HEM201 4.3 21.4 1.0 CA A:ASP64 4.4 25.9 1.0 C1 A:T6C202 4.5 54.8 1.0 C3A A:HEM201 4.6 20.9 1.0 OG1 A:THR67 4.6 22.7 1.0 CAA A:HEM201 4.6 21.7 1.0 C1D A:HEM201 4.6 25.3 1.0 C A:ASP64 4.6 18.7 1.0 O A:HOH330 4.7 32.9 1.0 CAD A:HEM201 4.7 30.1 1.0 C2D A:HEM201 4.7 27.7 1.0 N A:VAL68 4.7 17.3 1.0 OD2 A:ASP64 4.8 43.1 1.0 CGD A:HEM201 4.9 43.5 1.0

L.L.Yin, H.Yuan, C.Liu, B.He, S.Q.Gao, G.B.Wen, X.Tan, Y.W.Lin. A Rationally Designed Myoglobin Exhibits A Catalytic Dehalogenation Efficiency More Than 1000-Fold That of A Native Dehaloperoxidase Acs Catalysis V. 8 9619 2018.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.8B02979