Chlorine in PDB 2xae: Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid

The structure of Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid, PDB code: 2xae was solved by H.Y.K.Kaan, J.Weiss, D.Menger, V.Ulaganathan, K.Tkocz, C.Laggner, F.Popowycz, B.Joseph, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.60
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	96.770, 96.770, 124.751, 90.00, 90.00, 120.00
R / Rfree (%)	18.14 / 25.708

The structure of Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid (pdb code 2xae). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid, PDB code: 2xae:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic 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 Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1365 b:58.4 occ:1.00 CL A:2XA1365 0.0 58.4 1.0 CAD A:2XA1365 1.7 49.5 1.0 CAG A:2XA1365 2.7 48.1 1.0 CAH A:2XA1365 2.8 47.9 1.0 CG A:GLU116 3.8 28.9 1.0 CD A:GLU116 3.8 35.7 1.0 CD2 A:LEU160 4.0 24.8 1.0 CAM A:2XA1365 4.0 49.8 1.0 CAN A:2XA1365 4.0 49.4 1.0 CD2 A:LEU214 4.1 33.6 1.0 OE2 A:GLU116 4.1 41.4 1.0 OE1 A:GLU116 4.1 36.8 1.0 CD1 A:ILE136 4.2 22.3 1.0 CD2 A:PHE239 4.3 28.7 1.0 CG2 A:ILE136 4.5 26.8 1.0 CE2 A:PHE239 4.5 27.4 1.0 CAV A:2XA1365 4.5 52.7 1.0 NH1 A:ARG221 4.6 43.6 1.0 NH2 A:ARG221 4.8 37.0 1.0 CB A:GLU116 4.9 26.8 1.0 CB A:ILE136 4.9 27.9 1.0 CB A:LEU214 4.9 37.7 1.0 CG A:LEU214 5.0 36.9 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic 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 Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1368 b:62.1 occ:1.00 O A:HOH2128 2.3 51.1 1.0 CD1 A:LEU30 3.5 49.5 1.0 CB A:ASN29 3.7 38.3 1.0 CG A:LEU30 4.0 46.8 1.0 N A:LEU30 4.3 42.2 1.0 O3' A:ADP1367 4.4 56.4 1.0 CA A:ASN29 4.4 38.3 1.0 O A:HOH2003 4.6 43.4 1.0 CG A:ASN29 4.7 39.5 1.0 C A:ASN29 4.8 40.4 1.0 CB A:LEU30 4.8 44.0 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid


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 Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1365 b:53.2 occ:1.00 CL B:2XA1365 0.0 53.2 1.0 CAD B:2XA1365 1.7 39.1 1.0 CAG B:2XA1365 2.6 37.1 1.0 CAH B:2XA1365 2.7 35.0 1.0 CD2 B:LEU214 3.6 25.2 1.0 CD2 B:LEU160 3.9 21.4 1.0 CAM B:2XA1365 3.9 38.7 1.0 CAN B:2XA1365 3.9 36.0 1.0 CG2 B:ILE136 4.1 22.6 1.0 CD B:GLU116 4.3 38.1 1.0 CD2 B:PHE239 4.3 26.8 1.0 OE1 B:GLU116 4.3 37.0 1.0 CG B:GLU116 4.4 28.2 1.0 CAV B:2XA1365 4.4 38.7 1.0 CE2 B:PHE239 4.5 22.4 1.0 NH1 B:ARG221 4.7 42.3 1.0 CB B:LEU214 4.7 26.7 1.0 CD1 B:ILE136 4.7 13.3 1.0 CG B:LEU214 4.7 26.7 1.0 OE2 B:GLU116 4.8 42.7 1.0 CA B:LEU214 4.9 27.7 1.0 CB B:ILE136 5.0 22.5 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid


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 Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1364 b:74.8 occ:1.00 CL C:2XA1364 0.0 74.8 1.0 CAD C:2XA1364 1.7 69.1 1.0 CAG C:2XA1364 2.7 68.9 1.0 CAH C:2XA1364 2.7 67.9 1.0 CAM C:2XA1364 4.0 69.6 1.0 CD2 C:LEU214 4.0 29.1 1.0 CAN C:2XA1364 4.0 68.4 1.0 CD2 C:LEU160 4.0 31.1 1.0 CD2 C:PHE239 4.1 33.9 1.0 CG2 C:ILE136 4.1 35.5 1.0 OE2 C:GLU116 4.2 55.2 1.0 CD C:GLU116 4.3 54.0 1.0 CE2 C:PHE239 4.3 31.4 1.0 CD1 C:ILE136 4.3 31.1 1.0 CB C:GLU116 4.4 45.3 1.0 NH2 C:ARG221 4.4 45.4 1.0 OE1 C:GLU116 4.5 57.1 1.0 CAV C:2XA1364 4.5 70.8 1.0 CG C:LEU214 4.7 34.5 1.0 CB C:ILE136 4.8 35.9 1.0 CG C:GLU116 4.8 47.1 1.0 CB C:LEU214 4.8 36.7 1.0 CD1 C:LEU214 5.0 30.9 1.0

H.Y.K.Kaan, J.Weiss, D.Menger, V.Ulaganathan, K.Tkocz, C.Laggner, F.Popowycz, B.Joseph, F.Kozielski. Structure-Activity Relationship and Multidrug Resistance Study of New S-Trityl-L-Cysteine Derivatives As Inhibitors of EG5. J.Med.Chem. V. 54 1576 2011.
ISSN: ISSN 0022-2623
PubMed: 21344920
DOI: 10.1021/JM100991M