Chlorine in PDB 3k3b: Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline

The structure of Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline, PDB code: 3k3b was solved by D.E.Bussiere, C.Bellamacina, V.Le, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.96 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	78.970, 92.670, 102.950, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 24.3

The structure of Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline (pdb code 3k3b). 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 Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline, PDB code: 3k3b:

Chlorine binding site 1 out of 1 in the Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl373 b:87.2 occ:1.00 O A:HOH425 3.4 58.5 1.0 CD2 A:LEU360 3.8 70.9 1.0 N A:ASN361 3.9 66.2 1.0 CG A:ASN361 4.1 56.9 1.0 O A:HOH385 4.2 47.8 1.0 ND2 A:ASN361 4.2 57.2 1.0 NE2 A:HIS354 4.3 59.7 1.0 CB A:ASN361 4.3 62.6 1.0 OD1 A:ASN361 4.3 55.3 1.0 CA A:LEU360 4.4 58.5 1.0 CE1 A:HIS354 4.5 55.4 1.0 O A:ILE359 4.7 54.7 1.0 C A:LEU360 4.7 66.1 1.0 CA A:ASN361 4.7 63.4 1.0 CB A:LEU360 4.9 60.9 1.0

P.A.Barsanti, W.Wang, Z.J.Ni, D.Duhl, N.Brammeier, E.Martin, D.Bussiere, A.O.Walter. The Discovery of Tetrahydro-Beta-Carbolines As Inhibitors of the Kinesin EG5. Bioorg.Med.Chem.Lett. V. 20 157 2010.
ISSN: ISSN 0960-894X
PubMed: 19945875
DOI: 10.1016/J.BMCL.2009.11.012