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Chlorine in PDB 4dbw: Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin

Enzymatic activity of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin

All present enzymatic activity of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin:
1.1.1.112; 1.1.1.188; 1.1.1.213; 1.1.1.63; 1.1.1.64; 1.3.1.20;

Protein crystallography data

The structure of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin, PDB code: 4dbw was solved by M.Chen, D.W.Christianson, L.J.Marnett, T.M.Penning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.06 / 1.80
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 47.346, 49.089, 83.445, 74.30, 87.04, 69.95
R / Rfree (%) 17.8 / 23.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin (pdb code 4dbw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin, PDB code: 4dbw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4dbw

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Chlorine binding site 1 out of 4 in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:21.8
occ:1.00
 CL1 A:511402 0.0 21.8 1.0
C17 A:511402 1.7 22.2 1.0
C18 A:511402 2.7 17.5 1.0
C16 A:511402 2.7 16.0 1.0
OD1 A:ASN167 3.5 15.2 1.0
OH A:TYR319 3.6 18.1 1.0
CG A:PRO318 3.6 21.0 1.0
CE2 A:TYR319 3.6 22.8 1.0
O A:HOH1017 3.7 18.0 1.0
CZ A:TYR319 3.8 20.3 1.0
CG A:ASN167 3.8 16.5 1.0
CB A:ASN167 3.9 17.0 1.0
C15 A:511402 4.0 14.9 1.0
C19 A:511402 4.0 18.0 1.0
O A:HOH1003 4.1 17.7 1.0
OH A:TYR216 4.1 16.8 1.0
CD A:PRO318 4.4 18.8 1.0
C14 A:511402 4.5 16.0 1.0
CD2 A:TYR319 4.5 21.3 1.0
ND2 A:ASN167 4.6 16.9 1.0
CL1 A:511403 4.6 28.5 1.0
CE1 A:TYR319 4.7 21.8 1.0
CE A:MET120 4.7 17.3 1.0
CB A:PRO318 4.9 18.6 1.0
CA A:ASN167 4.9 21.3 1.0
O A:ASN167 5.0 17.2 1.0

Chlorine binding site 2 out of 4 in 4dbw

Go back to Chlorine Binding Sites List in 4dbw
Chlorine binding site 2 out of 4 in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:28.5
occ:1.00
 CL1 A:511403 0.0 28.5 1.0
C17 A:511403 1.7 27.1 1.0
C18 A:511403 2.7 25.9 1.0
C16 A:511403 2.7 24.9 1.0
O A:PHE306 3.4 24.0 1.0
C A:PHE306 3.6 22.4 1.0
C A:ASN307 3.8 23.5 1.0
N A:ASN307 3.8 20.9 1.0
C18 A:511402 3.8 17.5 1.0
CB A:PHE306 3.9 18.4 1.0
CB A:SER308 3.9 27.3 1.0
N A:SER308 3.9 24.3 1.0
CA A:ASN307 4.0 16.2 1.0
C19 A:511403 4.0 26.7 1.0
C15 A:511403 4.0 28.3 1.0
O A:ASN307 4.2 23.8 1.0
C19 A:511402 4.2 18.0 1.0
C17 A:511402 4.2 22.2 1.0
CA A:PHE306 4.3 18.0 1.0
C14 A:511403 4.5 28.9 1.0
CA A:SER308 4.6 27.4 1.0
CL1 A:511402 4.6 21.8 1.0
O A:HOH1026 4.9 26.2 1.0
C14 A:511402 4.9 16.0 1.0
C16 A:511402 4.9 16.0 1.0
CG A:PHE306 5.0 17.3 1.0

Chlorine binding site 3 out of 4 in 4dbw

Go back to Chlorine Binding Sites List in 4dbw
Chlorine binding site 3 out of 4 in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:32.5
occ:1.00
 CL1 B:511402 0.0 32.5 1.0
C17 B:511402 1.7 36.5 1.0
C16 B:511402 2.7 35.0 1.0
C18 B:511402 2.7 30.6 1.0
CE2 B:TYR319 3.4 32.7 1.0
OD1 B:ASN167 3.6 25.4 1.0
O B:HOH1137 3.6 29.3 1.0
OH B:TYR319 3.6 30.4 1.0
CZ B:TYR319 3.7 33.1 1.0
CG B:PRO318 3.8 33.9 1.0
CG B:ASN167 3.9 22.9 1.0
C15 B:511402 4.0 34.8 1.0
C19 B:511402 4.0 31.9 1.0
O B:HOH1004 4.1 24.8 1.0
OH B:TYR216 4.1 25.7 1.0
CB B:ASN167 4.1 21.6 1.0
CD2 B:TYR319 4.2 36.1 1.0
C14 B:511402 4.5 30.2 1.0
CD B:PRO318 4.6 34.4 1.0
CL1 B:511403 4.6 51.9 1.0
CE B:MET120 4.6 33.5 1.0
ND2 B:ASN167 4.6 22.6 1.0
CE1 B:TYR319 4.7 34.3 1.0

Chlorine binding site 4 out of 4 in 4dbw

Go back to Chlorine Binding Sites List in 4dbw
Chlorine binding site 4 out of 4 in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 2'-Desmethyl-Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:51.9
occ:1.00
 CL1 B:511403 0.0 51.9 1.0
C17 B:511403 1.7 45.9 1.0
C18 B:511403 2.7 45.3 1.0
C16 B:511403 2.7 46.3 1.0
C18 B:511402 3.6 30.6 1.0
O B:PHE306 3.7 40.2 1.0
C B:PHE306 3.7 38.9 1.0
N B:SER308 3.8 46.4 1.0
CB B:PHE306 3.8 33.3 1.0
CB B:SER308 3.8 47.5 1.0
N B:ASN307 3.9 40.7 1.0
C19 B:511402 3.9 31.9 1.0
C B:ASN307 4.0 38.6 1.0
C19 B:511403 4.0 44.2 1.0
C15 B:511403 4.0 49.3 1.0
C17 B:511402 4.1 36.5 1.0
CA B:ASN307 4.2 44.5 1.0
CA B:PHE306 4.3 36.1 1.0
CA B:SER308 4.4 47.2 1.0
C14 B:511403 4.5 49.5 1.0
O B:ASN307 4.6 46.8 1.0
CL1 B:511402 4.6 32.5 1.0
CD2 B:PHE306 4.7 35.6 1.0
C14 B:511402 4.7 30.2 1.0
CG B:PHE306 4.8 35.4 1.0
C16 B:511402 4.9 35.0 1.0
O B:HOH1152 5.0 41.3 1.0

Reference:

A.J.Liedtke, A.O.Adeniji, M.Chen, M.C.Byrns, Y.Jin, D.W.Christianson, L.J.Marnett, T.M.Penning. Development of Potent and Selective Indomethacin Analogues For the Inhibition of AKR1C3 (Type 5 17 Beta-Hydroxysteroid Dehydrogenase/Prostaglandin F Synthase) in Castrate-Resistant Prostate Cancer. J.Med.Chem. V. 56 2429 2013.
ISSN: ISSN 0022-2623
PubMed: 23432095
DOI: 10.1021/JM3017656
Page generated: Sat Dec 12 10:31:41 2020

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