Chlorine in PDB 4m9t: NS2B-NS3 Protease From Dengue Virus in the Presence of Dtnb, A Covalent Allosteric Inhibitor

The structure of NS2B-NS3 Protease From Dengue Virus in the Presence of Dtnb, A Covalent Allosteric Inhibitor, PDB code: 4m9t was solved by J.A.Bell, M.Yildiz, J.A.Hardy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.66 / 1.74
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	61.394, 62.090, 114.347, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 24.1

The binding sites of Chlorine atom in the NS2B-NS3 Protease From Dengue Virus in the Presence of Dtnb, A Covalent Allosteric Inhibitor (pdb code 4m9t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the NS2B-NS3 Protease From Dengue Virus in the Presence of Dtnb, A Covalent Allosteric Inhibitor, PDB code: 4m9t:

Chlorine binding site 1 out of 1 in the NS2B-NS3 Protease From Dengue Virus in the Presence of Dtnb, A Covalent Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of NS2B-NS3 Protease From Dengue Virus in the Presence of Dtnb, A Covalent Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:25.9 occ:1.00 H A:VAL1146 2.2 29.0 1.0 H A:GLU1086 2.3 29.0 1.0 HZ1 A:LYS1042 2.7 29.0 1.0 H1 A:HOH1328 3.0 19.1 1.0 HA A:LYS1145 3.1 29.0 1.0 HE2 A:LYS1042 3.1 29.0 1.0 HA A:LEU1085 3.1 29.0 1.0 N A:VAL1146 3.2 19.9 1.0 N A:GLU1086 3.2 22.8 1.0 HD3 A:LYS1042 3.2 29.0 1.0 HB A:VAL1146 3.3 29.0 1.0 HB2 A:GLU1086 3.3 29.0 1.0 HB3 A:LYS1145 3.4 29.0 1.0 HG3 A:GLU1086 3.4 29.0 1.0 O A:HOH1328 3.4 35.7 1.0 HG23 A:VAL1146 3.5 29.0 1.0 NZ A:LYS1042 3.5 51.9 1.0 H A:GLY1087 3.5 29.0 1.0 HD2 A:LYS1145 3.5 29.0 1.0 CE A:LYS1042 3.6 73.3 1.0 HZ2 A:LYS1042 3.8 29.0 1.0 CA A:LYS1145 3.8 23.0 1.0 CB A:GLU1086 3.9 21.5 1.0 CD A:LYS1042 3.9 45.0 1.0 CB A:VAL1146 4.0 16.0 1.0 OE1 A:GLU1086 4.0 43.3 1.0 C A:LYS1145 4.0 19.1 1.0 CG A:GLU1086 4.0 49.4 1.0 CA A:LEU1085 4.0 19.5 1.0 CA A:VAL1146 4.1 14.9 1.0 CA A:GLU1086 4.1 27.1 1.0 CB A:LYS1145 4.1 30.4 1.0 HD3 A:LYS1145 4.1 29.0 1.0 C A:LEU1085 4.1 30.9 1.0 O A:LYS1084 4.1 25.9 1.0 N A:GLY1087 4.1 21.9 1.0 CG2 A:VAL1146 4.2 18.8 1.0 O A:VAL1146 4.2 19.6 1.0 HZ3 A:LYS1042 4.3 29.0 1.0 CD A:LYS1145 4.3 54.4 1.0 CD A:GLU1086 4.3 51.5 1.0 HD21 A:LEU1085 4.4 29.0 1.0 H2 A:HOH1328 4.4 19.1 1.0 C A:GLU1086 4.5 41.0 1.0 HB3 A:LEU1085 4.5 29.0 1.0 HG21 A:VAL1146 4.5 29.0 1.0 C A:VAL1146 4.6 17.8 1.0 HD22 A:LEU1085 4.6 29.0 1.0 HG2 A:LYS1042 4.6 29.0 1.0 HE3 A:LYS1042 4.6 29.0 1.0 HD2 A:LYS1042 4.7 29.0 1.0 CG A:LYS1145 4.8 39.2 1.0 CB A:LEU1085 4.9 15.4 1.0 CG A:LYS1042 4.9 80.5 1.0 HB3 A:GLU1086 5.0 29.0 1.0 HB2 A:LYS1145 5.0 29.0 1.0 CD2 A:LEU1085 5.0 24.4 1.0 HA A:VAL1146 5.0 29.0 1.0

M.Yildiz, S.Ghosh, J.A.Bell, W.Sherman, J.A.Hardy. Allosteric Inhibition of the NS2B-NS3 Protease From Dengue Virus. Acs Chem.Biol. V. 8 2744 2013.
ISSN: ISSN 1554-8929
PubMed: 24164286
DOI: 10.1021/CB400612H