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Chlorine in PDB 5wgt: Crystal Structure of Mala' H253A, Premalbrancheamide Complex

Protein crystallography data

The structure of Crystal Structure of Mala' H253A, Premalbrancheamide Complex, PDB code: 5wgt was solved by A.E.Fraley, J.L.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.14 / 2.09
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 79.176, 120.451, 170.271, 90.00, 90.00, 90.00
R / Rfree (%) 16.2 / 20.8

Other elements in 5wgt:

The structure of Crystal Structure of Mala' H253A, Premalbrancheamide Complex also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Cadmium (Cd) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mala' H253A, Premalbrancheamide Complex (pdb code 5wgt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Mala' H253A, Premalbrancheamide Complex, PDB code: 5wgt:

Chlorine binding site 1 out of 1 in 5wgt

Go back to Chlorine Binding Sites List in 5wgt
Chlorine binding site 1 out of 1 in the Crystal Structure of Mala' H253A, Premalbrancheamide Complex


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 Mala' H253A, Premalbrancheamide Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl712

b:42.1
occ:1.00
O A:HOH1050 2.9 35.8 1.0
NZ A:LYS108 3.0 33.9 1.0
OG A:SER409 3.2 43.1 1.0
CD2 A:LEU111 3.3 49.4 1.0
CG A:LEU111 3.7 45.5 1.0
CB A:SER409 3.9 36.4 1.0
OG A:SER82 3.9 42.1 1.0
C A:TYR408 4.0 39.3 1.0
CD2 A:LEU84 4.0 32.8 1.0
CA A:TYR408 4.1 42.0 1.0
CG2 A:THR254 4.1 44.7 1.0
CE A:LYS108 4.1 34.1 1.0
N A:SER409 4.2 33.4 1.0
O A:TYR408 4.2 36.9 1.0
CB A:SER82 4.3 38.2 1.0
CB A:THR254 4.3 42.0 1.0
CD1 A:LEU111 4.4 43.4 1.0
OG1 A:THR254 4.5 41.1 1.0
O A:HOH985 4.5 41.9 1.0
NE2 A:HIS256 4.6 38.4 1.0
CG A:LEU84 4.6 33.6 1.0
N A:TYR408 4.6 32.2 1.0
CA A:SER409 4.7 38.1 1.0
CD1 A:LEU84 4.8 34.7 1.0
CE1 A:HIS256 4.8 36.2 1.0

Reference:

A.E.Fraley, M.Garcia-Borras, A.Tripathi, D.Khare, E.V.Mercado-Marin, H.Tran, Q.Dan, G.P.Webb, K.R.Watts, P.Crews, R.Sarpong, R.M.Williams, J.L.Smith, K.N.Houk, D.H.Sherman. Function and Structure of Mala/Mala', Iterative Halogenases For Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc. V. 139 12060 2017.
ISSN: ESSN 1520-5126
PubMed: 28777910
DOI: 10.1021/JACS.7B06773
Page generated: Sat Dec 12 12:36:35 2020

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