Chlorine in PDB 4dd8: Adam-8 Metalloproteinase Domain with Bound Batimastat

The structure of Adam-8 Metalloproteinase Domain with Bound Batimastat, PDB code: 4dd8 was solved by T.Hall, H.S.Shieh, J.E.Day, N.Caspers, J.E.Chrencik, J.M.Williams, L.E.Pegg, A.M.Pauley, A.F.Moon, J.M.Krahn, D.H.Fischer, J.R.Kiefer, A.G.Tomasselli, M.D.Zack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.74 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	91.600, 50.900, 93.500, 90.00, 102.40, 90.00
R / Rfree (%)	18.8 / 25.5

The structure of Adam-8 Metalloproteinase Domain with Bound Batimastat also contains other interesting chemical elements:

Potassium	(K)	2 atoms
Zinc	(Zn)	4 atoms
Calcium	(Ca)	4 atoms
Sodium	(Na)	8 atoms

The binding sites of Chlorine atom in the Adam-8 Metalloproteinase Domain with Bound Batimastat (pdb code 4dd8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Adam-8 Metalloproteinase Domain with Bound Batimastat, PDB code: 4dd8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Adam-8 Metalloproteinase Domain with Bound Batimastat


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Adam-8 Metalloproteinase Domain with Bound Batimastat within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1004 b:34.9 occ:1.00 N A:ALA304 3.1 16.1 1.0 O A:ALA304 3.3 15.9 1.0 CD2 A:HIS338 3.4 14.0 1.0 O2 A:BAT1000 3.4 17.1 1.0 CD1 A:PHE303 3.7 24.1 1.0 OE1 A:GLU335 3.7 12.9 1.0 N1 A:BAT1000 3.8 25.5 1.0 CA A:ALA304 3.9 16.3 1.0 CE1 A:PHE303 3.9 24.2 1.0 CA A:PHE303 3.9 18.8 1.0 NE2 A:HIS338 4.0 13.7 1.0 C A:ALA304 4.0 19.4 1.0 C A:PHE303 4.0 19.0 1.0 CG A:PHE303 4.1 22.8 1.0 CB A:ALA304 4.2 16.8 1.0 CG A:HIS338 4.3 10.3 1.0 CZ A:PHE303 4.5 32.0 1.0 CD2 A:PHE303 4.6 23.5 1.0 ZN A:ZN1002 4.6 18.0 1.0 CB A:PHE303 4.6 21.1 1.0 C2 A:BAT1000 4.7 19.6 1.0 CE2 A:PHE303 4.8 31.4 1.0 CD A:GLU335 4.8 17.0 1.0 O1 A:BAT1000 4.9 17.2 1.0 CB A:HIS338 4.9 15.9 1.0 CE1 A:HIS338 4.9 12.1 1.0

Chlorine binding site 2 out of 4 in the Adam-8 Metalloproteinase Domain with Bound Batimastat


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Adam-8 Metalloproteinase Domain with Bound Batimastat within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1004 b:33.4 occ:1.00 N B:ALA304 3.1 16.6 1.0 O2 B:BAT1000 3.3 28.3 1.0 CD2 B:HIS338 3.3 17.9 1.0 O B:ALA304 3.4 26.5 1.0 OE1 B:GLU335 3.6 30.6 1.0 CA B:ALA304 3.8 19.6 1.0 N1 B:BAT1000 3.9 26.4 1.0 CB B:ALA304 3.9 19.1 1.0 NE2 B:HIS338 3.9 13.5 1.0 C B:ALA304 4.0 23.2 1.0 C B:PHE303 4.0 19.8 1.0 CA B:PHE303 4.1 19.4 1.0 CG B:HIS338 4.1 15.6 1.0 CD1 B:PHE303 4.3 31.5 1.0 C5 B:BAT1000 4.3 31.5 1.0 ZN B:ZN1002 4.5 18.1 1.0 CE1 B:PHE303 4.5 28.4 1.0 CG B:PHE303 4.6 23.8 1.0 CD B:GLU335 4.7 23.6 1.0 C2 B:BAT1000 4.7 23.8 1.0 CB B:HIS338 4.7 13.4 1.0 O1 B:BAT1000 4.9 22.7 1.0 CE1 B:HIS338 4.9 16.7 1.0 OE2 B:GLU335 4.9 17.0 1.0 C6 B:BAT1000 5.0 38.3 1.0 CB B:PHE303 5.0 25.9 1.0 ND1 B:HIS338 5.0 11.6 1.0

Chlorine binding site 3 out of 4 in the Adam-8 Metalloproteinase Domain with Bound Batimastat


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Adam-8 Metalloproteinase Domain with Bound Batimastat within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1004 b:37.3 occ:1.00 N C:ALA304 2.9 16.5 1.0 O C:HOH1185 2.9 32.5 1.0 O2 C:BAT1000 3.0 23.5 1.0 OE1 C:GLU335 3.2 22.4 1.0 CD2 C:HIS338 3.2 16.0 1.0 O C:ALA304 3.2 17.1 1.0 CB C:ALA304 3.5 18.1 1.0 CA C:ALA304 3.5 16.4 1.0 N1 C:BAT1000 3.7 25.4 1.0 C C:ALA304 3.8 21.4 1.0 C C:PHE303 3.8 17.9 1.0 NE2 C:HIS338 3.9 16.5 1.0 CA C:PHE303 3.9 16.6 1.0 CG C:HIS338 4.0 14.3 1.0 CD C:GLU335 4.3 20.0 1.0 CD1 C:PHE303 4.3 28.4 1.0 ZN C:ZN1002 4.4 18.1 1.0 CB C:HIS338 4.5 10.5 1.0 CG C:PHE303 4.6 26.4 1.0 C2 C:BAT1000 4.6 22.7 1.0 C5 C:BAT1000 4.7 28.9 1.0 CE1 C:PHE303 4.7 32.9 1.0 OE2 C:GLU335 4.7 22.1 1.0 O C:GLY302 4.8 21.3 1.0 CE1 C:HIS338 4.9 15.8 1.0 CB C:PHE303 4.9 19.2 1.0 O1 C:BAT1000 4.9 21.1 1.0 O C:PHE303 4.9 18.1 1.0 ND1 C:HIS338 4.9 14.0 1.0 N C:PHE303 4.9 15.0 1.0

Chlorine binding site 4 out of 4 in the Adam-8 Metalloproteinase Domain with Bound Batimastat


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Adam-8 Metalloproteinase Domain with Bound Batimastat within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1004 b:32.7 occ:1.00 O D:HOH1147 2.5 23.0 1.0 O2 D:BAT1000 3.3 22.2 1.0 N D:ALA304 3.3 18.6 1.0 N1 D:BAT1000 3.6 28.3 1.0 O D:ALA304 3.7 28.3 1.0 O D:HOH1114 3.7 18.5 1.0 CA D:PHE303 4.0 20.4 1.0 CD1 D:PHE303 4.0 35.2 1.0 OE1 D:GLU335 4.1 24.3 1.0 CD2 D:HIS338 4.1 17.0 1.0 C D:PHE303 4.1 17.8 1.0 CA D:ALA304 4.2 26.1 1.0 CG D:PHE303 4.2 31.0 1.0 CE1 D:PHE303 4.3 35.7 1.0 C2 D:BAT1000 4.3 23.4 1.0 C D:ALA304 4.4 28.7 1.0 CB D:ALA304 4.5 21.9 1.0 NE2 D:HIS338 4.5 16.1 1.0 O1 D:BAT1000 4.5 21.0 1.0 S1 D:BAT1000 4.5 34.5 1.0 ZN D:ZN1002 4.6 17.1 1.0 CD2 D:PHE303 4.6 23.0 1.0 CZ D:PHE303 4.6 37.6 1.0 CB D:PHE303 4.7 23.1 1.0 O D:GLY302 4.7 26.0 1.0 CE2 D:PHE303 4.8 41.0 1.0 CG D:HIS338 4.9 11.9 1.0

T.Hall, H.S.Shieh, J.E.Day, N.Caspers, J.E.Chrencik, J.M.Williams, L.E.Pegg, A.M.Pauley, A.F.Moon, J.M.Krahn, D.H.Fischer, J.R.Kiefer, A.G.Tomasselli, M.D.Zack. Structure of Human Adam-8 Catalytic Domain Complexed with Batimastat. Acta Crystallogr.,Sect.F V. 68 616 2012.
ISSN: ESSN 1744-3091
PubMed: 22684055
DOI: 10.1107/S1744309112015618