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Chlorine in PDB 1njt: Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor

Enzymatic activity of Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor

All present enzymatic activity of Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor:
3.4.21.97;

Protein crystallography data

The structure of Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor, PDB code: 1njt was solved by R.Khayat, R.Batra, C.Qian, T.Halmos, M.Bailey, L.Tong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.95 / 2.50
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 107.072, 213.306, 52.795, 90.00, 90.00, 90.00
R / Rfree (%) 22.8 / 27.1

Other elements in 1njt:

The structure of Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor also contains other interesting chemical elements:

Fluorine (F) 12 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor (pdb code 1njt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor, PDB code: 1njt:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 1njt

Go back to Chlorine Binding Sites List in 1njt
Chlorine binding site 1 out of 4 in the Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl257

b:24.0
occ:1.00
 ND2 A:ASN224 3.1 15.9 1.0
O A:HOH260 3.2 16.8 1.0
O A:HOH268 3.3 28.0 1.0
N A:SER162 3.3 18.9 1.0
CB A:ASN62 3.5 17.4 1.0
CA A:CYS161 3.6 19.3 1.0
CG A:ASN62 3.6 17.4 1.0
OD1 A:ASN224 3.8 14.8 1.0
ND2 A:ASN62 3.9 16.4 1.0
CG A:ASN224 3.9 15.7 1.0
C A:CYS161 3.9 19.4 1.0
CB A:CYS161 4.0 19.6 1.0
OD1 A:ASN62 4.1 18.6 1.0
CB A:SER162 4.2 19.7 1.0
CD2 A:TYR128 4.3 14.4 1.0
CE2 A:TYR128 4.3 12.3 1.0
CA A:SER162 4.3 20.2 1.0
O A:LEU160 4.5 19.3 1.0
OG A:SER162 4.5 20.0 1.0
CA A:ASN62 4.6 16.6 1.0
N A:CYS161 4.8 18.4 1.0
N A:ASN62 4.8 16.6 1.0
CB A:ALA228 4.8 15.4 1.0
CG2 A:ILE61 5.0 10.4 1.0

Chlorine binding site 2 out of 4 in 1njt

Go back to Chlorine Binding Sites List in 1njt
Chlorine binding site 2 out of 4 in the Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:23.1
occ:1.00
 N B:SER462 3.2 19.1 1.0
O B:HOH137 3.3 25.8 1.0
ND2 B:ASN524 3.3 17.2 1.0
CA B:CYS461 3.4 18.9 1.0
OD1 B:ASN362 3.4 24.4 1.0
CB B:ASN362 3.5 21.9 1.0
CG B:ASN362 3.6 24.4 1.0
C B:CYS461 3.7 19.3 1.0
CB B:CYS461 3.7 18.7 1.0
OG B:SER462 4.0 23.9 1.0
CB B:SER462 4.1 19.6 1.0
OD1 B:ASN524 4.1 22.0 1.0
CG B:ASN524 4.2 18.3 1.0
CA B:SER462 4.2 19.6 1.0
CD2 B:TYR428 4.2 13.4 1.0
CE2 B:TYR428 4.3 11.6 1.0
O B:LEU460 4.4 17.0 1.0
ND2 B:ASN362 4.5 24.5 1.0
CA B:ASN362 4.6 19.9 1.0
N B:CYS461 4.6 17.9 1.0
N B:ASN362 4.8 17.1 1.0
O B:CYS461 4.9 20.6 1.0
CB B:ALA528 4.9 16.2 1.0
C B:LEU460 5.0 17.5 1.0

Chlorine binding site 3 out of 4 in 1njt

Go back to Chlorine Binding Sites List in 1njt
Chlorine binding site 3 out of 4 in the Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1

b:44.0
occ:1.00
 ND2 C:ASN1224 3.1 16.8 1.0
N C:SER1162 3.3 20.6 1.0
CB C:ASN1062 3.6 20.5 1.0
CG C:ASN1062 3.6 24.0 1.0
CA C:CYS1161 3.6 20.6 1.0
O C:HOH211 3.9 32.8 1.0
C C:CYS1161 3.9 21.1 1.0
OD1 C:ASN1224 3.9 17.6 1.0
ND2 C:ASN1062 3.9 22.3 1.0
CG C:ASN1224 3.9 16.7 1.0
OD1 C:ASN1062 4.0 24.1 1.0
CB C:CYS1161 4.0 20.5 1.0
OG C:SER1162 4.1 22.9 1.0
CB C:SER1162 4.2 21.1 1.0
CD2 C:TYR1128 4.2 13.7 1.0
CE2 C:TYR1128 4.2 13.8 1.0
CA C:SER1162 4.3 20.6 1.0
O C:LEU1160 4.5 17.2 1.0
CA C:ASN1062 4.7 19.0 1.0
O C:HOH192 4.7 24.9 1.0
CB C:ALA1228 4.8 17.5 1.0
N C:CYS1161 4.9 19.5 1.0
N C:ASN1062 4.9 17.4 1.0

Chlorine binding site 4 out of 4 in 1njt

Go back to Chlorine Binding Sites List in 1njt
Chlorine binding site 4 out of 4 in the Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Complex Structure of Hcmv Protease and A Peptidomimetic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl4

b:32.6
occ:1.00
 ND2 D:ASN1524 3.2 15.7 1.0
N D:SER1462 3.2 19.1 1.0
ND2 D:ASN1362 3.5 19.0 1.0
CA D:CYS1461 3.6 18.6 1.0
CG D:ASN1362 3.6 19.6 1.0
CB D:ASN1362 3.8 19.1 1.0
C D:CYS1461 3.8 19.0 1.0
CB D:CYS1461 4.0 18.4 1.0
CB D:SER1462 4.0 20.6 1.0
CG D:ASN1524 4.1 16.6 1.0
OD1 D:ASN1524 4.1 16.1 1.0
CA D:SER1462 4.1 19.9 1.0
OD1 D:ASN1362 4.2 20.0 1.0
OG D:SER1462 4.2 24.4 1.0
CD2 D:TYR1428 4.3 15.3 1.0
CE2 D:TYR1428 4.3 14.7 1.0
O D:LEU1460 4.6 17.6 1.0
CB D:ALA1528 4.7 16.4 1.0
CA D:ASN1362 4.8 19.4 1.0
N D:CYS1461 4.8 18.1 1.0
O D:CYS1461 4.9 18.8 1.0
O D:SER1427 5.0 16.6 1.0

Reference:

R.Khayat, R.Batra, C.Qian, T.Halmos, M.Bailey, L.Tong. Structural and Biochemical Studies of Inhibitor Binding to Human Cytomegalovirus Protease Biochemistry V. 42 885 2003.
ISSN: ISSN 0006-2960
PubMed: 12549906
DOI: 10.1021/BI027045S
Page generated: Sat Dec 12 08:43:44 2020

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