Chlorine in PDB 2o7n: CD11A (LFA1) I-Domain Complexed with 7A-[(4-Cyanophenyl)Methyl]-6-(3, 5-Dichlorophenyl)-5-Oxo-2,3,5,7A-Tetrahydro-1H-Pyrrolo[1,2-A]Pyrrole- 7-Carbonitrile

The structure of CD11A (LFA1) I-Domain Complexed with 7A-[(4-Cyanophenyl)Methyl]-6-(3, 5-Dichlorophenyl)-5-Oxo-2,3,5,7A-Tetrahydro-1H-Pyrrolo[1,2-A]Pyrrole- 7-Carbonitrile, PDB code: 2o7n was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.55 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	67.600, 88.400, 71.100, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 23.4

The binding sites of Chlorine atom in the CD11A (LFA1) I-Domain Complexed with 7A-[(4-Cyanophenyl)Methyl]-6-(3, 5-Dichlorophenyl)-5-Oxo-2,3,5,7A-Tetrahydro-1H-Pyrrolo[1,2-A]Pyrrole- 7-Carbonitrile (pdb code 2o7n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the CD11A (LFA1) I-Domain Complexed with 7A-[(4-Cyanophenyl)Methyl]-6-(3, 5-Dichlorophenyl)-5-Oxo-2,3,5,7A-Tetrahydro-1H-Pyrrolo[1,2-A]Pyrrole- 7-Carbonitrile, PDB code: 2o7n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the CD11A (LFA1) I-Domain Complexed with 7A-[(4-Cyanophenyl)Methyl]-6-(3, 5-Dichlorophenyl)-5-Oxo-2,3,5,7A-Tetrahydro-1H-Pyrrolo[1,2-A]Pyrrole- 7-Carbonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CD11A (LFA1) I-Domain Complexed with 7A-[(4-Cyanophenyl)Methyl]-6-(3, 5-Dichlorophenyl)-5-Oxo-2,3,5,7A-Tetrahydro-1H-Pyrrolo[1,2-A]Pyrrole- 7-Carbonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:15.8 occ:1.00 CL26 A:2O71 0.0 15.8 1.0 C23 A:2O71 1.7 13.9 1.0 C21 A:2O71 2.7 15.0 1.0 C24 A:2O71 2.7 15.6 1.0 CG1 A:VAL157 3.7 12.7 1.0 CE1 A:PHE134 3.9 14.4 1.0 C20 A:2O71 3.9 15.7 1.0 CG2 A:VAL157 4.0 11.1 1.0 C17 A:2O71 4.0 14.1 1.0 CG1 A:ILE235 4.1 9.0 1.0 CZ A:PHE153 4.3 14.5 1.0 CE2 A:PHE153 4.3 14.2 1.0 CZ A:PHE134 4.3 11.7 1.0 CD1 A:LEU132 4.3 10.7 1.0 CB A:VAL157 4.4 11.9 1.0 C18 A:2O71 4.5 14.9 1.0 CD1 A:LEU302 4.5 20.5 1.0 CD1 A:ILE235 4.5 10.7 1.0 CG2 A:ILE235 4.6 10.3 1.0 CB A:ILE235 4.9 8.5 1.0 CD1 A:PHE134 4.9 13.7 1.0

Chlorine binding site 2 out of 2 in the CD11A (LFA1) I-Domain Complexed with 7A-[(4-Cyanophenyl)Methyl]-6-(3, 5-Dichlorophenyl)-5-Oxo-2,3,5,7A-Tetrahydro-1H-Pyrrolo[1,2-A]Pyrrole- 7-Carbonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CD11A (LFA1) I-Domain Complexed with 7A-[(4-Cyanophenyl)Methyl]-6-(3, 5-Dichlorophenyl)-5-Oxo-2,3,5,7A-Tetrahydro-1H-Pyrrolo[1,2-A]Pyrrole- 7-Carbonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:19.1 occ:1.00 CL27 A:2O71 0.0 19.1 1.0 C20 A:2O71 1.7 15.7 1.0 C21 A:2O71 2.7 15.0 1.0 C18 A:2O71 2.7 14.9 1.0 CD1 A:TYR257 3.8 11.4 1.0 CG A:LYS287 3.8 17.7 1.0 CB A:TYR257 3.9 10.6 1.0 C23 A:2O71 3.9 13.9 1.0 CG A:TYR257 4.0 11.4 1.0 C17 A:2O71 4.0 14.1 1.0 CE A:LYS287 4.0 20.3 1.0 CD1 A:ILE259 4.1 12.9 1.0 CG1 A:ILE259 4.2 12.0 1.0 CD2 A:LEU302 4.4 20.3 1.0 C24 A:2O71 4.5 15.6 1.0 CE1 A:TYR257 4.5 14.4 1.0 CD A:LYS287 4.6 19.4 1.0 CD1 A:LEU302 4.6 20.5 1.0 CD1 A:ILE235 4.6 10.7 1.0 CD2 A:LEU298 4.7 15.4 1.0 CG2 A:ILE235 4.8 10.3 1.0 CD2 A:TYR257 4.8 14.1 1.0 CB A:LYS287 5.0 15.2 1.0

D.S.Dodd, S.Sheriff, C.J.Chang, D.K.Stetsko, L.M.Phillips, Y.Zhang, M.Launay, D.Potin, W.Vaccaro, M.A.Poss, M.Mckinnon, J.C.Barrish, S.J.Suchard, T.G.Murali Dhar. Design of Lfa-1 Antagonists Based on A 2,3-Dihydro-1H-Pyrrolizin-5(7AH)-One Scaffold. Bioorg.Med.Chem.Lett. V. 17 1908 2007.
ISSN: ISSN 0960-894X
PubMed: 17291752
DOI: 10.1016/J.BMCL.2007.01.036