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Chlorine in PDB 1s2a: Crystal Structures of Prostaglandin D2 11-Ketoreductase in Complex with the Non-Steroidal Anti-Inflammatory Drugs Flufenamic Acid and Indomethacin

Enzymatic activity of Crystal Structures of Prostaglandin D2 11-Ketoreductase in Complex with the Non-Steroidal Anti-Inflammatory Drugs Flufenamic Acid and Indomethacin

All present enzymatic activity of Crystal Structures of Prostaglandin D2 11-Ketoreductase in Complex with the Non-Steroidal Anti-Inflammatory Drugs Flufenamic Acid and Indomethacin:
1.1.1.213; 1.1.1.62; 1.3.1.20;

Protein crystallography data

The structure of Crystal Structures of Prostaglandin D2 11-Ketoreductase in Complex with the Non-Steroidal Anti-Inflammatory Drugs Flufenamic Acid and Indomethacin, PDB code: 1s2a was solved by A.L.Lovering, J.P.Ride, C.M.Bunce, J.C.Desmond, S.M.Cummings, S.A.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.808, 63.074, 96.200, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 19.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structures of Prostaglandin D2 11-Ketoreductase in Complex with the Non-Steroidal Anti-Inflammatory Drugs Flufenamic Acid and Indomethacin (pdb code 1s2a). 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 Crystal Structures of Prostaglandin D2 11-Ketoreductase in Complex with the Non-Steroidal Anti-Inflammatory Drugs Flufenamic Acid and Indomethacin, PDB code: 1s2a:

Chlorine binding site 1 out of 1 in 1s2a

Go back to Chlorine Binding Sites List in 1s2a
Chlorine binding site 1 out of 1 in the Crystal Structures of Prostaglandin D2 11-Ketoreductase in Complex with the Non-Steroidal Anti-Inflammatory Drugs Flufenamic Acid and Indomethacin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structures of Prostaglandin D2 11-Ketoreductase in Complex with the Non-Steroidal Anti-Inflammatory Drugs Flufenamic Acid and Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:31.4
occ:1.00
 CL A:IMN2001 0.0 31.4 1.0
C13 A:IMN2001 1.8 29.6 1.0
C14 A:IMN2001 2.8 29.1 1.0
C12 A:IMN2001 2.8 30.2 1.0
O A:HOH2105 2.8 27.6 1.0
OG A:SER118 3.5 18.6 1.0
CB A:SER118 3.6 16.6 1.0
CH2 A:TRP86 3.7 20.7 1.0
CE2 A:PHE311 3.8 33.7 1.0
O A:DMS2002 3.9 27.5 1.0
S A:DMS2002 3.9 28.5 1.0
CE A:MET120 4.0 23.5 1.0
CZ3 A:TRP86 4.0 20.5 1.0
C2 A:DMS2002 4.0 27.9 1.0
C11 A:IMN2001 4.0 29.7 1.0
C15 A:IMN2001 4.1 29.3 1.0
CZ A:PHE311 4.2 34.6 1.0
CD2 A:PHE311 4.3 32.3 1.0
OG A:SER87 4.5 17.8 1.0
C10 A:IMN2001 4.5 29.0 1.0
CZ2 A:TRP86 4.8 20.8 1.0
CZ A:PHE306 4.8 27.8 1.0

Reference:

A.L.Lovering, J.P.Ride, C.M.Bunce, J.C.Desmond, S.M.Cummings, S.A.White. Crystal Structures of Prostaglandin D(2) 11-Ketoreductase (AKR1C3) in Complex with the Nonsteroidal Anti-Inflammatory Drugs Flufenamic Acid and Indomethacin. Cancer Res. V. 64 1802 2004.
ISSN: ISSN 0008-5472
PubMed: 14996743
DOI: 10.1158/0008-5472.CAN-03-2847
Page generated: Thu Jul 10 19:19:28 2025

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