Chlorine in PDB 3m6f: CD11A I-Domain Complexed with 6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5- Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro[4.4]Non-7-Yl) Nicotinic Acid

The structure of CD11A I-Domain Complexed with 6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5- Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro[4.4]Non-7-Yl) Nicotinic Acid, PDB code: 3m6f was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.40 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.600, 63.600, 63.100, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 22.7

The binding sites of Chlorine atom in the CD11A I-Domain Complexed with 6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5- Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro[4.4]Non-7-Yl) Nicotinic Acid (pdb code 3m6f). 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 I-Domain Complexed with 6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5- Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro[4.4]Non-7-Yl) Nicotinic Acid, PDB code: 3m6f:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the CD11A I-Domain Complexed with 6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5- Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro[4.4]Non-7-Yl) Nicotinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CD11A I-Domain Complexed with 6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5- Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro[4.4]Non-7-Yl) Nicotinic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:16.4 occ:1.00 CL10 A:BJZ1 0.0 16.4 1.0 C7 A:BJZ1 1.8 15.7 1.0 C5 A:BJZ1 2.7 13.9 1.0 C8 A:BJZ1 2.7 14.7 1.0 CG A:LYS287 3.4 15.8 1.0 CG1 A:ILE259 3.6 12.6 1.0 CD1 A:ILE259 3.7 14.8 1.0 CD1 A:TYR257 3.8 10.1 1.0 CE A:LYS287 3.9 14.7 1.0 CB A:TYR257 3.9 10.1 1.0 CG A:TYR257 4.0 10.3 1.0 C1 A:BJZ1 4.0 15.2 1.0 C4 A:BJZ1 4.0 14.1 1.0 CD A:LYS287 4.3 15.5 1.0 CD2 A:LEU298 4.4 16.8 1.0 CB A:LYS287 4.6 14.7 1.0 C2 A:BJZ1 4.6 13.9 1.0 CE1 A:TYR257 4.6 10.8 1.0 CD2 A:LEU302 4.7 25.1 1.0 CG2 A:ILE235 4.7 10.1 1.0 CD1 A:LEU302 4.8 23.6 1.0 CD2 A:TYR257 4.9 11.5 1.0 CD1 A:ILE235 5.0 12.6 1.0 CD1 A:LEU298 5.0 15.7 1.0

Chlorine binding site 2 out of 2 in the CD11A I-Domain Complexed with 6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5- Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro[4.4]Non-7-Yl) Nicotinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CD11A I-Domain Complexed with 6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5- Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro[4.4]Non-7-Yl) Nicotinic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:16.8 occ:1.00 CL56 A:BJZ1 0.0 16.8 1.0 C1 A:BJZ1 1.7 15.2 1.0 C8 A:BJZ1 2.7 14.7 1.0 C2 A:BJZ1 2.7 13.9 1.0 CG2 A:VAL157 3.8 12.4 1.0 CG1 A:VAL157 3.9 13.6 1.0 CG1 A:ILE235 4.0 10.5 1.0 CE1 A:PHE134 4.0 13.3 1.0 C7 A:BJZ1 4.0 15.7 1.0 C4 A:BJZ1 4.0 14.1 1.0 CD1 A:LEU302 4.1 23.6 1.0 CE2 A:PHE153 4.2 16.5 1.0 CZ A:PHE153 4.2 14.0 1.0 CD1 A:ILE235 4.3 12.6 1.0 CG2 A:ILE235 4.3 10.1 1.0 CB A:VAL157 4.4 14.5 1.0 C5 A:BJZ1 4.5 13.9 1.0 CZ A:PHE134 4.6 12.8 1.0 CD1 A:LEU132 4.6 13.1 1.0 C32 A:BJZ1 4.6 18.7 1.0 CB A:ILE235 4.7 10.7 1.0 CD1 A:PHE134 4.9 11.0 1.0 C36 A:BJZ1 4.9 20.1 1.0 C31 A:BJZ1 5.0 18.1 1.0

S.H.Watterson, Z.Xiao, D.S.Dodd, D.R.Tortolani, W.Vaccaro, D.Potin, M.Launay, D.K.Stetsko, S.Skala, P.M.Davis, D.Lee, X.Yang, K.W.Mcintyre, P.Balimane, K.Patel, Z.Yang, P.Marathe, P.Kadiyala, A.J.Tebben, S.Sheriff, C.Y.Chang, T.Ziemba, H.Zhang, B.C.Chen, A.J.Delmonte, N.Aranibar, M.Mckinnon, J.C.Barrish, S.J.Suchard, T.G.Murali Dhar. Small Molecule Antagonist of Leukocyte Function Associated Antigen-1 (Lfa-1): Structure-Activity Relationships Leading to the Identification of 6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-Dichlorophenyl) -1-Methyl-2,4-Dioxo-1,3,7-Triazaspiro[4.4]Nonan-7-Yl) Nicotinic Acid (Bms-688521). J.Med.Chem. V. 53 3814 2010.
ISSN: ISSN 0022-2623
PubMed: 20405922
DOI: 10.1021/JM100348U