Chlorine in PDB 7ejr: Crystal Structure of V30M Mutated Transthyretin in Complex with 8- Chloro-9-Oxo-9H-Xanthene-3-Carboxylic Acid

Protein crystallography data

The structure of Crystal Structure of V30M Mutated Transthyretin in Complex with 8- Chloro-9-Oxo-9H-Xanthene-3-Carboxylic Acid, PDB code: 7ejr was solved by R.Kitakami, T.Yokoyama, M.Mizuguchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.43 / 1.45
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 42.139, 85.929, 62.858, 90, 90, 90
R / Rfree (%) 19.4 / 20.8

Other elements in 7ejr:

The structure of Crystal Structure of V30M Mutated Transthyretin in Complex with 8- Chloro-9-Oxo-9H-Xanthene-3-Carboxylic Acid also contains other interesting chemical elements:

Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of V30M Mutated Transthyretin in Complex with 8- Chloro-9-Oxo-9H-Xanthene-3-Carboxylic Acid (pdb code 7ejr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of V30M Mutated Transthyretin in Complex with 8- Chloro-9-Oxo-9H-Xanthene-3-Carboxylic Acid, PDB code: 7ejr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7ejr

Go back to Chlorine Binding Sites List in 7ejr
Chlorine binding site 1 out of 2 in the Crystal Structure of V30M Mutated Transthyretin in Complex with 8- Chloro-9-Oxo-9H-Xanthene-3-Carboxylic Acid


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 V30M Mutated Transthyretin in Complex with 8- Chloro-9-Oxo-9H-Xanthene-3-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:43.4
occ:0.50
CLA A:J5R202 0.0 43.4 0.5
CAG A:J5R202 1.8 40.1 0.5
CAI A:J5R202 2.7 40.0 0.5
OAA A:J5R202 2.7 45.2 0.5
CAE A:J5R202 2.8 43.0 0.5
CAM A:J5R202 3.2 44.4 0.5
CAJ A:J5R202 4.0 39.3 0.5
CAF A:J5R202 4.1 43.7 0.5
CD2 A:LEU110 4.1 23.7 1.0
CAK A:J5R202 4.6 43.5 0.5
CAH A:J5R202 4.6 41.0 0.5

Chlorine binding site 2 out of 2 in 7ejr

Go back to Chlorine Binding Sites List in 7ejr
Chlorine binding site 2 out of 2 in the Crystal Structure of V30M Mutated Transthyretin in Complex with 8- Chloro-9-Oxo-9H-Xanthene-3-Carboxylic Acid


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 V30M Mutated Transthyretin in Complex with 8- Chloro-9-Oxo-9H-Xanthene-3-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:26.2
occ:0.50
CLA B:J5R202 0.0 26.2 0.5
CAG B:J5R202 1.8 22.6 0.5
CAI B:J5R202 2.7 22.9 0.5
OAA B:J5R202 2.8 32.2 0.5
CAE B:J5R202 2.8 24.0 0.5
CAM B:J5R202 3.2 26.2 0.5
CD2 B:LEU110 3.8 22.9 1.0
CAJ B:J5R202 4.0 24.5 0.5
CAF B:J5R202 4.1 25.9 0.5
CAH B:J5R202 4.6 24.2 0.5
CAK B:J5R202 4.6 25.7 0.5
O B:HOH304 4.8 33.4 0.5
CG B:LEU110 5.0 15.2 1.0

Reference:

R.Kitakami, K.Inui, Y.Nakagawa, Y.Sawai, W.Katayama, T.Yokoyama, T.Okada, K.Kanamitsu, S.Nakagawa, N.Toyooka, M.Mizuguchi. Inhibitory Activities of Anthraquinone and Xanthone Derivatives Against Transthyretin Amyloidogenesis. Bioorg.Med.Chem. V. 44 16292 2021.
ISSN: ESSN 1464-3391
PubMed: 34225167
DOI: 10.1016/J.BMC.2021.116292
Page generated: Fri Nov 5 12:25:15 2021

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