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Fluorine in PDB 1s2c: 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: 1s2c 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) 48.00 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.798, 63.000, 96.289, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 20.5

Fluorine Binding Sites:

The binding sites of Fluorine 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 1s2c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where 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: 1s2c:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 1s2c

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Fluorine binding site 1 out of 9 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 Fluorine with other atoms in the F 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:F2001

b:25.4
occ:1.00
 F1 A:FLF2001 0.0 25.4 1.0
C7' A:FLF2001 1.3 23.9 1.0
F2 A:FLF2001 2.1 25.7 1.0
F3 A:FLF2001 2.1 22.8 1.0
C3' A:FLF2001 2.3 20.6 1.0
C2' A:FLF2001 2.7 18.4 1.0
OH A:TYR216 2.9 10.8 1.0
O A:HOH2006 3.0 11.0 1.0
OD1 A:ASN167 3.4 11.4 1.0
C4' A:FLF2001 3.6 20.5 1.0
CG A:ASN167 3.8 11.3 1.0
CB A:PHE306 4.1 13.3 1.0
C1' A:FLF2001 4.1 18.0 1.0
ND2 A:ASN167 4.2 10.8 1.0
CZ A:TYR216 4.3 9.4 1.0
OH A:TYR319 4.4 13.0 1.0
CG A:PHE306 4.4 14.5 1.0
CB A:ASN167 4.7 10.7 1.0
CD2 A:PHE306 4.7 16.2 1.0
CE2 A:TYR319 4.7 14.8 1.0
C5' A:FLF2001 4.7 19.9 1.0
O7N A:NAP1001 4.9 10.0 1.0
O A:HOH2014 4.9 10.8 1.0
CD1 A:PHE306 4.9 14.5 1.0
CZ A:TYR319 4.9 14.3 1.0
C6' A:FLF2001 5.0 18.2 1.0

Fluorine binding site 2 out of 9 in 1s2c

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Fluorine binding site 2 out of 9 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 Fluorine with other atoms in the F binding site number 2 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:F2001

b:25.7
occ:1.00
 F2 A:FLF2001 0.0 25.7 1.0
C7' A:FLF2001 1.3 23.9 1.0
F1 A:FLF2001 2.1 25.4 1.0
F3 A:FLF2001 2.2 22.8 1.0
C3' A:FLF2001 2.3 20.6 1.0
C4' A:FLF2001 2.9 20.5 1.0
CG A:ASN167 3.1 11.3 1.0
OD1 A:ASN167 3.3 11.4 1.0
CE A:MET120 3.4 20.4 1.0
CB A:ASN167 3.4 10.7 1.0
C2' A:FLF2001 3.4 18.4 1.0
ND2 A:ASN167 3.6 10.8 1.0
C5' A:FLF2001 4.2 19.9 1.0
OH A:TYR216 4.4 10.8 1.0
CG A:PRO318 4.4 16.9 1.0
OG A:SER118 4.5 14.8 1.0
C1' A:FLF2001 4.6 18.0 1.0
CD A:PRO318 4.7 17.6 1.0
CA A:ASN167 4.7 10.6 1.0
O A:HOH2006 4.8 11.0 1.0
CB A:SER118 4.8 12.7 1.0
C6' A:FLF2001 4.9 18.2 1.0
SD A:MET120 5.0 21.4 1.0

Fluorine binding site 3 out of 9 in 1s2c

Go back to Fluorine Binding Sites List in 1s2c
Fluorine binding site 3 out of 9 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 Fluorine with other atoms in the F binding site number 3 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:F2001

b:22.8
occ:1.00
 F3 A:FLF2001 0.0 22.8 1.0
C7' A:FLF2001 1.3 23.9 1.0
F1 A:FLF2001 2.1 25.4 1.0
F2 A:FLF2001 2.2 25.7 1.0
C3' A:FLF2001 2.3 20.6 1.0
C4' A:FLF2001 2.9 20.5 1.0
C2' A:FLF2001 3.4 18.4 1.0
CG A:PHE311 3.5 24.5 1.0
CE A:MET120 3.5 20.4 1.0
CD2 A:PHE311 3.5 25.7 1.0
CD1 A:PHE311 3.7 25.2 1.0
CE2 A:PHE311 3.8 25.2 1.0
CE1 A:PHE311 4.0 25.9 1.0
CZ A:PHE311 4.0 25.9 1.0
CB A:PHE311 4.1 23.3 1.0
C5' A:FLF2001 4.2 19.9 1.0
O A:HOH2006 4.6 11.0 1.0
C1' A:FLF2001 4.6 18.0 1.0
CB A:PHE306 4.7 13.3 1.0
SD A:MET120 4.8 21.4 1.0
O A:HOH2181 4.9 33.4 1.0
C6' A:FLF2001 4.9 18.2 1.0

Fluorine binding site 4 out of 9 in 1s2c

Go back to Fluorine Binding Sites List in 1s2c
Fluorine binding site 4 out of 9 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 Fluorine with other atoms in the F binding site number 4 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:F2002

b:39.0
occ:0.50
 F1 A:FLF2002 0.0 39.0 0.5
C7' A:FLF2002 1.3 38.2 0.5
F2 A:FLF2002 2.2 39.3 0.5
F3 A:FLF2002 2.2 38.3 0.5
C3' A:FLF2002 2.3 37.1 0.5
O A:HOH2195 2.6 40.2 1.0
C2' A:FLF2002 2.7 35.8 0.5
N A:GLN6 3.0 21.0 1.0
C6' A:FLF2002 3.1 35.5 0.5
C5' A:FLF2002 3.3 36.5 0.5
CA A:GLN6 3.5 20.4 1.0
C4' A:FLF2002 3.6 36.7 0.5
C1' A:FLF2002 4.1 35.1 0.5
CG A:GLN6 4.1 24.3 1.0
C1' A:FLF2002 4.3 35.3 0.5
CB A:GLN6 4.4 21.3 1.0
C4' A:FLF2002 4.5 37.2 0.5
O A:HOH2065 4.6 29.0 1.0
C A:GLN6 4.7 18.8 1.0
C5' A:FLF2002 4.7 36.2 0.5
N A:FLF2002 4.8 34.6 1.0
N A:CYS7 4.9 22.5 1.0
C6' A:FLF2002 4.9 35.4 0.5

Fluorine binding site 5 out of 9 in 1s2c

Go back to Fluorine Binding Sites List in 1s2c
Fluorine binding site 5 out of 9 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 Fluorine with other atoms in the F binding site number 5 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:F2002

b:40.7
occ:0.50
 F1 A:FLF2002 0.0 40.7 0.5
C7' A:FLF2002 1.3 39.5 0.5
F3 A:FLF2002 2.1 40.8 0.5
F2 A:FLF2002 2.2 40.7 0.5
O A:HOH2201 2.3 24.3 1.0
C3' A:FLF2002 2.3 37.9 0.5
C2' A:FLF2002 2.6 36.2 0.5
O A:LEU261 2.9 10.7 1.0
C6' A:FLF2002 3.0 35.4 0.5
C5' A:FLF2002 3.2 36.2 0.5
C A:LEU261 3.3 10.7 1.0
CA A:GLN262 3.3 12.2 1.0
N A:GLN262 3.6 11.2 1.0
C4' A:FLF2002 3.6 37.2 0.5
CG A:GLN262 3.7 12.7 1.0
C1' A:FLF2002 4.0 35.3 0.5
CB A:GLN262 4.1 12.4 1.0
C1' A:FLF2002 4.2 35.1 0.5
CB A:LEU261 4.2 11.1 1.0
O A:HOH2229 4.3 37.2 1.0
C A:GLN262 4.3 12.5 1.0
NH2 A:ARG258 4.3 16.3 1.0
CA A:LEU261 4.4 10.5 1.0
O A:HOH2041 4.4 18.0 1.0
C4' A:FLF2002 4.5 36.7 0.5
C5 A:FLF2002 4.6 32.6 1.0
O A:GLN262 4.6 13.4 1.0
C5' A:FLF2002 4.7 36.5 0.5
N A:FLF2002 4.7 34.6 1.0
C6' A:FLF2002 4.9 35.5 0.5
CZ A:ARG258 4.9 15.5 1.0
C6 A:FLF2002 5.0 33.8 1.0

Fluorine binding site 6 out of 9 in 1s2c

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Fluorine binding site 6 out of 9 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 Fluorine with other atoms in the F binding site number 6 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:F2002

b:39.3
occ:0.50
 F2 A:FLF2002 0.0 39.3 0.5
C7' A:FLF2002 1.3 38.2 0.5
F1 A:FLF2002 2.2 39.0 0.5
F3 A:FLF2002 2.2 38.3 0.5
C3' A:FLF2002 2.3 37.1 0.5
C5' A:FLF2002 2.8 36.5 0.5
C4' A:FLF2002 2.9 36.7 0.5
CG A:GLN6 3.1 24.3 1.0
C6' A:FLF2002 3.3 35.5 0.5
C2' A:FLF2002 3.4 35.8 0.5
CD1 A:PHE284 3.6 17.7 1.0
CA A:GLN6 3.8 20.4 1.0
CE1 A:PHE284 3.8 16.7 1.0
O A:HOH2195 3.9 40.2 1.0
C4' A:FLF2002 3.9 37.2 0.5
N A:GLN6 4.0 21.0 1.0
CB A:GLN6 4.0 21.3 1.0
CD A:GLN6 4.2 28.1 1.0
OE1 A:GLN6 4.2 31.7 1.0
C5' A:FLF2002 4.2 36.2 0.5
O A:HOH2234 4.3 38.6 1.0
C1' A:FLF2002 4.5 35.1 0.5
CG A:PHE284 4.6 16.1 1.0
C1' A:FLF2002 4.7 35.3 0.5
CZ A:PHE284 4.9 16.1 1.0
C6' A:FLF2002 4.9 35.4 0.5

Fluorine binding site 7 out of 9 in 1s2c

Go back to Fluorine Binding Sites List in 1s2c
Fluorine binding site 7 out of 9 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 Fluorine with other atoms in the F binding site number 7 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:F2002

b:40.7
occ:0.50
 F2 A:FLF2002 0.0 40.7 0.5
C7' A:FLF2002 1.3 39.5 0.5
F1 A:FLF2002 2.2 40.7 0.5
F3 A:FLF2002 2.2 40.8 0.5
C3' A:FLF2002 2.3 37.9 0.5
O A:HOH2201 2.7 24.3 1.0
O A:HOH2229 3.0 37.2 1.0
C4' A:FLF2002 3.0 37.2 0.5
C5' A:FLF2002 3.1 36.2 0.5
NH2 A:ARG258 3.2 16.3 1.0
C2' A:FLF2002 3.3 36.2 0.5
C6' A:FLF2002 3.6 35.4 0.5
C4' A:FLF2002 3.9 36.7 0.5
CZ A:ARG258 4.2 15.5 1.0
CG A:GLN262 4.3 12.7 1.0
C5' A:FLF2002 4.3 36.5 0.5
C1' A:FLF2002 4.5 35.3 0.5
C1' A:FLF2002 4.6 35.1 0.5
NH1 A:ARG258 4.8 15.4 1.0
C3' A:FLF2002 4.9 37.1 0.5
C6' A:FLF2002 4.9 35.5 0.5
NE A:ARG258 4.9 12.5 1.0
OE1 A:GLN287 4.9 28.1 1.0
CA A:GLN262 5.0 12.2 1.0

Fluorine binding site 8 out of 9 in 1s2c

Go back to Fluorine Binding Sites List in 1s2c
Fluorine binding site 8 out of 9 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 Fluorine with other atoms in the F binding site number 8 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:F2002

b:38.3
occ:0.50
 F3 A:FLF2002 0.0 38.3 0.5
C7' A:FLF2002 1.3 38.2 0.5
F2 A:FLF2002 2.2 39.3 0.5
F1 A:FLF2002 2.2 39.0 0.5
C3' A:FLF2002 2.3 37.1 0.5
C4' A:FLF2002 2.9 36.7 0.5
C5' A:FLF2002 2.9 36.5 0.5
C2' A:FLF2002 3.4 35.8 0.5
C6' A:FLF2002 3.6 35.5 0.5
C4' A:FLF2002 3.7 37.2 0.5
O A:HOH2195 3.7 40.2 1.0
O A:HOH2234 4.1 38.6 1.0
C5' A:FLF2002 4.2 36.2 0.5
C1' A:FLF2002 4.6 35.1 0.5
C1' A:FLF2002 4.7 35.3 0.5
C3' A:FLF2002 4.8 37.9 0.5
C6' A:FLF2002 4.9 35.4 0.5

Fluorine binding site 9 out of 9 in 1s2c

Go back to Fluorine Binding Sites List in 1s2c
Fluorine binding site 9 out of 9 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 Fluorine with other atoms in the F binding site number 9 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:F2002

b:40.8
occ:0.50
 F3 A:FLF2002 0.0 40.8 0.5
C7' A:FLF2002 1.3 39.5 0.5
F1 A:FLF2002 2.1 40.7 0.5
F2 A:FLF2002 2.2 40.7 0.5
C3' A:FLF2002 2.3 37.9 0.5
NH2 A:ARG258 2.5 16.3 1.0
C5' A:FLF2002 2.7 36.2 0.5
CZ A:ARG258 2.8 15.5 1.0
C4' A:FLF2002 2.8 37.2 0.5
C6' A:FLF2002 3.3 35.4 0.5
NE A:ARG258 3.3 12.5 1.0
NH1 A:ARG258 3.4 15.4 1.0
C2' A:FLF2002 3.4 36.2 0.5
CG A:GLN262 3.4 12.7 1.0
C4' A:FLF2002 3.8 36.7 0.5
CB A:LEU261 3.8 11.1 1.0
O A:HOH2229 3.9 37.2 1.0
O A:HOH2201 3.9 24.3 1.0
C A:LEU261 4.1 10.7 1.0
N A:GLN262 4.1 11.2 1.0
C5' A:FLF2002 4.2 36.5 0.5
O A:LEU261 4.2 10.7 1.0
CA A:GLN262 4.2 12.2 1.0
CD A:ARG258 4.4 12.3 1.0
CD A:GLN262 4.4 12.8 1.0
OE1 A:GLN262 4.5 11.4 1.0
CB A:GLN262 4.5 12.4 1.0
C1' A:FLF2002 4.6 35.3 0.5
CA A:LEU261 4.6 10.5 1.0
C1' A:FLF2002 4.7 35.1 0.5
CD1 A:LEU261 4.7 13.1 1.0
C6' A:FLF2002 4.9 35.5 0.5
O A:HOH2234 4.9 38.6 1.0
CG A:LEU261 4.9 11.3 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: Sun Dec 13 11:32:41 2020

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