Chlorine in PDB 2ica: CD11A (LFA1) I-Domain Complexed with Bms-587101 Aka 5-[(5S, 9R)-9-(4- Cyanophenyl)-3-(3,5-Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro [4.4]Non-7-Yl]Methyl]-3-Thiophenecarboxylicacid

The structure of CD11A (LFA1) I-Domain Complexed with Bms-587101 Aka 5-[(5S, 9R)-9-(4- Cyanophenyl)-3-(3,5-Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro [4.4]Non-7-Yl]Methyl]-3-Thiophenecarboxylicacid, PDB code: 2ica was solved by S.Sheriff, H.Einspahr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.01 / 1.56
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.300, 63.400, 63.300, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 22.3

The binding sites of Chlorine atom in the CD11A (LFA1) I-Domain Complexed with Bms-587101 Aka 5-[(5S, 9R)-9-(4- Cyanophenyl)-3-(3,5-Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro [4.4]Non-7-Yl]Methyl]-3-Thiophenecarboxylicacid (pdb code 2ica). 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 Bms-587101 Aka 5-[(5S, 9R)-9-(4- Cyanophenyl)-3-(3,5-Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro [4.4]Non-7-Yl]Methyl]-3-Thiophenecarboxylicacid, PDB code: 2ica:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the CD11A (LFA1) I-Domain Complexed with Bms-587101 Aka 5-[(5S, 9R)-9-(4- Cyanophenyl)-3-(3,5-Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro [4.4]Non-7-Yl]Methyl]-3-Thiophenecarboxylicacid


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 Bms-587101 Aka 5-[(5S, 9R)-9-(4- Cyanophenyl)-3-(3,5-Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro [4.4]Non-7-Yl]Methyl]-3-Thiophenecarboxylicacid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:12.3 occ:1.00 CL1 A:2IC1 0.0 12.3 1.0 C2 A:2IC1 1.7 10.0 1.0 C3 A:2IC1 2.7 11.1 1.0 C9 A:2IC1 2.7 10.5 1.0 CG2 A:VAL157 3.8 12.2 1.0 CG1 A:VAL157 3.9 11.8 1.0 CG1 A:ILE235 4.0 8.7 1.0 C5 A:2IC1 4.0 11.0 1.0 CE1 A:PHE134 4.0 12.0 1.0 C8 A:2IC1 4.0 10.6 1.0 CZ A:PHE153 4.1 11.9 1.0 CE2 A:PHE153 4.2 12.1 1.0 CD1 A:LEU302 4.2 19.8 1.0 CG2 A:ILE235 4.3 9.7 1.0 CD1 A:ILE235 4.4 8.1 1.0 CB A:VAL157 4.4 11.7 1.0 C6 A:2IC1 4.5 11.0 1.0 CZ A:PHE134 4.6 13.6 1.0 C30 A:2IC1 4.6 12.4 1.0 CB A:ILE235 4.7 8.9 1.0 CD1 A:LEU132 4.7 10.9 1.0 C34 A:2IC1 4.9 14.1 1.0 C29 A:2IC1 4.9 13.1 1.0 CD1 A:PHE134 5.0 11.2 1.0

Chlorine binding site 2 out of 2 in the CD11A (LFA1) I-Domain Complexed with Bms-587101 Aka 5-[(5S, 9R)-9-(4- Cyanophenyl)-3-(3,5-Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro [4.4]Non-7-Yl]Methyl]-3-Thiophenecarboxylicacid


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 Bms-587101 Aka 5-[(5S, 9R)-9-(4- Cyanophenyl)-3-(3,5-Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7- Triazaspiro [4.4]Non-7-Yl]Methyl]-3-Thiophenecarboxylicacid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:13.4 occ:1.00 CL57 A:2IC1 0.0 13.4 1.0 C5 A:2IC1 1.7 11.0 1.0 C3 A:2IC1 2.7 11.1 1.0 C6 A:2IC1 2.7 11.0 1.0 CG A:LYS287 3.5 12.5 1.0 CG1 A:ILE259 3.7 10.2 1.0 CD1 A:ILE259 3.7 9.8 1.0 CB A:TYR257 3.8 8.7 1.0 CD1 A:TYR257 3.9 8.4 1.0 CE A:LYS287 3.9 14.5 1.0 C2 A:2IC1 4.0 10.0 1.0 C8 A:2IC1 4.0 10.6 1.0 CG A:TYR257 4.0 7.3 1.0 CD A:LYS287 4.3 13.8 1.0 CD2 A:LEU298 4.4 14.0 1.0 C9 A:2IC1 4.5 10.5 1.0 CD1 A:LEU302 4.6 19.8 1.0 CB A:LYS287 4.6 11.6 1.0 CD2 A:LEU302 4.7 22.5 1.0 CE1 A:TYR257 4.7 8.9 1.0 CG2 A:ILE235 4.7 9.7 1.0 CD2 A:TYR257 4.9 8.1 1.0 CD1 A:ILE235 5.0 8.1 1.0

D.Potin, M.Launay, F.Monatlik, P.Malabre, M.Fabreguettes, A.Fouquet, M.Maillet, E.Nicolai, L.Dorgeret, F.Chevallier, D.Besse, M.Dufort, F.Caussade, S.Z.Ahmad, D.K.Stetsko, S.Skala, P.M.Davis, P.Balimane, K.Patel, Z.Yang, P.Marathe, J.Postelneck, R.M.Townsend, V.Goldfarb, S.Sheriff, H.Einspahr, K.Kish, M.F.Malley, J.D.Dimarco, J.Z.Gougoutas, P.Kadiyala, D.L.Cheney, R.W.Tejwani, D.K.Murphy, K.W.Mcintyre, X.Yang, S.Chao, L.Leith, Z.Xiao, A.Mathur, B.C.Chen, D.R.Wu, S.C.Traeger, M.Mckinnon, J.C.Barrish, J.A.Robl, E.J.Iwanowicz, S.J.Suchard, T.G.Dhar. Discovery and Development of 5-[(5S,9R)-9- (4-Cyanophenyl)-3-(3,5-Dichlorophenyl)-1- Methyl-2,4-Dioxo-1,3,7-Triazaspiro[4.4]Non- 7-Yl-Methyl]-3-Thiophenecarboxylic Acid (Bms-587101)-A Small Molecule Antagonist Leukocyte Function Associated Antigen-1. J.Med.Chem. V. 49 6946 2006.
ISSN: ISSN 0022-2623
PubMed: 17125246
DOI: 10.1021/JM0610806