Chlorine in PDB 4bvw: Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv.

The structure of Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv., PDB code: 4bvw was solved by J.Sandmark, M.Althage, G.M.K.Andersson, T.Antonsson, S.Blaho, C.Bodin, J.Bostrom, Y.Chen, A.Dahlen, P.O.Eriksson, E.Evertsson, T.Fex, O.Fjellstrom, D.Gustafsson, C.Hallberg, R.Hicks, E.Jarkvist, C.Johansson, I.Kalies, D.Kang, B.Svalstedt Karlsson, F.Kartberg, A.Legnehed, A.M.Lindqvist, S.A.Martinsson, A.Moberg, A.U.Petersson, M.Ridderstrom, A.Thelin, A.Tigerstrom, J.Vinblad, B.Xu, W.Knecht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.68 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	34.554, 34.129, 67.241, 90.00, 92.76, 90.00
R / Rfree (%)	19.155 / 24.412

The binding sites of Chlorine atom in the Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv. (pdb code 4bvw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv., PDB code: 4bvw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1079 b:24.4 occ:1.00 O A:HOH2002 3.1 26.7 1.0 N A:HIS3 3.2 18.8 1.0 O A:HOH2004 3.2 17.0 1.0 N A:TYR9 3.3 16.8 1.0 CA A:TYR9 3.5 16.2 1.0 C A:SER8 3.6 17.8 1.0 CB A:TYR9 3.7 15.2 1.0 CA A:TYR2 3.8 17.4 1.0 CB A:TYR2 4.0 17.2 1.0 O A:HIS3 4.0 16.2 1.0 C A:TYR2 4.0 17.6 1.0 CD2 A:HIS3 4.0 27.1 1.0 O A:SER8 4.1 16.6 1.0 CA A:GLY6 4.1 16.9 1.0 CB A:HIS3 4.1 21.9 1.0 CA A:HIS3 4.1 19.7 1.0 CB A:SER8 4.3 19.3 1.0 CA A:SER8 4.3 18.8 1.0 N A:SER8 4.4 19.1 1.0 CG A:HIS3 4.4 24.0 1.0 C A:GLY6 4.5 17.0 1.0 O A:GLY6 4.5 16.1 1.0 C A:HIS3 4.6 18.3 1.0 CD1 A:TYR9 4.7 14.4 1.0 CG A:TYR9 4.7 14.4 1.0 O A:CYS1 4.8 21.2 1.0 N A:GLY6 5.0 16.4 1.0 C A:TYR9 5.0 16.6 1.0

Chlorine binding site 2 out of 4 in the Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1081 b:24.4 occ:1.00 NH2 A:ARG35 3.0 17.8 1.0 O A:HOH2048 3.5 16.9 1.0 C2 A:HKY1080 3.6 24.6 1.0 C9 A:HKY1080 3.8 24.4 1.0 C5 A:HKY1080 4.0 23.9 1.0 CZ A:ARG35 4.3 17.0 1.0 OD2 A:ASP54 4.4 17.5 1.0 C1 A:HKY1080 4.5 26.0 1.0 N11 A:HKY1080 4.6 23.5 1.0 NH1 A:ARG35 4.8 17.1 1.0 CB A:ASP54 4.9 17.5 1.0 CG A:ASP54 5.0 17.6 1.0

Chlorine binding site 3 out of 4 in the Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1079 b:41.4 occ:1.00 N B:ASN42 3.1 29.1 1.0 O B:HOH2037 3.2 26.0 1.0 C B:TYR40 3.3 27.0 1.0 CA B:TYR40 3.4 26.5 1.0 N B:PRO41 3.5 27.5 1.0 CD B:PRO41 3.5 27.1 1.0 N B:GLY43 3.6 25.5 1.0 CA B:ASN42 3.6 29.2 1.0 ND2 B:ASN42 3.6 35.5 1.0 CB B:ASN42 3.6 31.3 1.0 C B:ASN42 3.7 27.4 1.0 O B:TYR40 3.7 26.6 1.0 CB B:TYR40 3.9 26.2 1.0 CG B:ASN42 4.0 33.9 1.0 C B:PRO41 4.1 27.9 1.0 CG B:PRO41 4.2 27.2 1.0 CA B:PRO41 4.3 27.0 1.0 CA B:GLY43 4.4 24.8 1.0 O B:ASN42 4.4 26.0 1.0 CD1 B:TYR40 4.4 25.4 1.0 CG B:TYR40 4.6 25.6 1.0 N B:TYR40 4.8 26.3 1.0 O B:TYR39 4.8 25.7 1.0 CB B:PRO41 4.9 26.4 1.0

Chlorine binding site 4 out of 4 in the Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1080 b:48.5 occ:1.00 N B:GLN77 3.6 22.7 1.0 OH B:TYR2 3.6 18.4 1.0 CB B:GLN77 3.9 23.5 1.0 NH2 A:ARG20 4.3 16.2 1.0 CA B:THR76 4.3 24.2 1.0 CA B:GLN77 4.4 22.7 1.0 OD2 A:ASP65 4.4 16.5 1.0 O2 B:EDO1081 4.4 33.1 1.0 C B:THR76 4.5 23.8 1.0 NH2 B:ARG58 4.5 18.5 1.0 NH1 B:ARG58 4.5 17.6 1.0 CZ B:ARG58 4.5 17.3 1.0 CZ B:TYR2 4.6 17.7 1.0 CZ A:ARG20 4.7 15.8 1.0 CB B:THR76 4.7 25.0 1.0 NE A:ARG20 4.8 15.6 1.0

J.Sandmark, M.Althage, G.M.K.Andersson, T.Antonsson, S.Blaho, C.Bodin, J.Bostrom, Y.Chen, A.Dahlen, P.O.Eriksson, E.Evertsson, T.Fex, O.Fjellstrom, D.Gustafsson, C.Hallberg, R.Hicks, E.Jarkvist, C.Johansson, I.Kalies, D.Kang, B.Svalstedt Karlsson, F.Kartberg, A.Legnehed, A.M.Lindqvist, S.A.Martinsson, A.Moberg, A.U.Petersson, M.Ridderstrom, A.Thelin, A.Tigerstrom, J.Vinblad, B.Xu, W.Knecht. Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A) To Be Published.