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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

Protein crystallography data

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

Chlorine Binding Sites:

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 2ica

Go back to Chlorine Binding Sites List in 2ica
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 2ica

Go back to Chlorine Binding Sites List in 2ica
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

Reference:

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
Page generated: Thu Jul 10 22:43:55 2025

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