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Chlorine in PDB 8i0c: Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703

Enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703

All present enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703:
1.1.1.188; 1.1.1.210; 1.1.1.357; 1.1.1.53; 1.1.1.62;

Protein crystallography data

The structure of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703, PDB code: 8i0c was solved by J.Jiang, S.He, Y.Liu, P.Fang, H.Sun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.17 / 2.33
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 49.209, 49.921, 83.843, 74.54, 74.12, 61.65
R / Rfree (%) 18.2 / 26.2

Other elements in 8i0c:

The structure of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703 (pdb code 8i0c). 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 Aldo-Keto Reductase 1C3 Complexed with Compound S0703, PDB code: 8i0c:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8i0c

Go back to Chlorine Binding Sites List in 8i0c
Chlorine binding site 1 out of 4 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703


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 Aldo-Keto Reductase 1C3 Complexed with Compound S0703 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:75.4
occ:1.00
 CL1 A:JTN402 0.0 75.4 1.0
CAD A:JTN402 1.8 62.4 1.0
CAC A:JTN402 2.7 58.9 1.0
CAH A:JTN402 2.8 47.0 1.0
CB A:ASN167 3.5 10.5 1.0
CE A:MET120 3.5 34.5 1.0
OG A:SER118 3.7 21.2 1.0
CG A:ASN167 3.7 28.3 1.0
CG A:PRO318 3.8 29.0 1.0
CD A:PRO318 3.8 26.4 1.0
CD A:PRO119 4.0 16.8 1.0
CAB A:JTN402 4.0 60.5 1.0
CB A:SER118 4.0 26.6 1.0
CAG A:JTN402 4.0 38.5 1.0
OD1 A:ASN167 4.1 18.9 1.0
SD A:MET120 4.1 37.1 1.0
ND2 A:ASN167 4.1 19.4 1.0
CG A:MET120 4.3 28.4 1.0
CAF A:JTN402 4.5 51.5 1.0
O A:ASN167 4.5 21.6 1.0
CA A:SER118 4.7 14.4 1.0
CA A:ASN167 4.8 18.6 1.0
CG A:PRO119 4.9 17.1 1.0

Chlorine binding site 2 out of 4 in 8i0c

Go back to Chlorine Binding Sites List in 8i0c
Chlorine binding site 2 out of 4 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703


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 Aldo-Keto Reductase 1C3 Complexed with Compound S0703 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:68.6
occ:1.00
 CL2 A:JTN402 0.0 68.6 1.0
CAB A:JTN402 1.8 60.5 1.0
CAC A:JTN402 2.7 58.9 1.0
CAF A:JTN402 2.8 51.5 1.0
O A:PHE306 3.5 28.8 1.0
CB A:SER308 3.7 70.5 1.0
CB A:PHE306 3.8 29.5 1.0
CAD A:JTN402 4.0 62.4 1.0
CAG A:JTN402 4.1 38.5 1.0
C A:PHE306 4.2 35.3 1.0
CE1 A:TYR317 4.3 27.7 1.0
N A:SER308 4.3 66.2 1.0
CE2 A:TYR319 4.3 25.6 1.0
O A:HOH512 4.4 13.1 1.0
CA A:SER308 4.4 69.5 1.0
CAH A:JTN402 4.6 47.0 1.0
CA A:PHE306 4.6 33.4 1.0
OH A:TYR317 4.7 41.0 1.0
CD2 A:TYR319 4.8 20.3 1.0
C A:ASN307 4.8 61.9 1.0
CG A:PHE306 5.0 24.1 1.0

Chlorine binding site 3 out of 4 in 8i0c

Go back to Chlorine Binding Sites List in 8i0c
Chlorine binding site 3 out of 4 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703


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 Aldo-Keto Reductase 1C3 Complexed with Compound S0703 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:46.2
occ:1.00
 CL1 B:JTN402 0.0 46.2 1.0
CAD B:JTN402 1.8 59.7 1.0
CAH B:JTN402 2.7 56.2 1.0
CAC B:JTN402 2.8 69.2 1.0
CE B:MET120 3.3 28.4 1.0
CB B:ASN167 3.3 12.1 1.0
CG B:ASN167 3.6 17.7 1.0
CG B:PRO318 3.8 33.9 1.0
ND2 B:ASN167 3.8 11.9 1.0
OG B:SER118 4.0 19.8 1.0
CD B:PRO318 4.0 23.6 1.0
CAG B:JTN402 4.0 50.9 1.0
CAB B:JTN402 4.0 78.0 1.0
CD B:PRO119 4.2 12.2 1.0
OD1 B:ASN167 4.2 16.5 1.0
CB B:SER118 4.3 13.3 1.0
O B:ASN167 4.4 26.2 1.0
SD B:MET120 4.4 34.6 1.0
CAF B:JTN402 4.5 60.0 1.0
CG B:MET120 4.7 31.7 1.0
CA B:ASN167 4.7 18.7 1.0
CA B:SER118 5.0 18.6 1.0

Chlorine binding site 4 out of 4 in 8i0c

Go back to Chlorine Binding Sites List in 8i0c
Chlorine binding site 4 out of 4 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S0703


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 Aldo-Keto Reductase 1C3 Complexed with Compound S0703 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:106.1
occ:1.00
 CL2 B:JTN402 0.0 106.1 1.0
CAB B:JTN402 1.8 78.0 1.0
CAF B:JTN402 2.7 60.0 1.0
CAC B:JTN402 2.7 69.2 1.0
O B:PHE306 3.1 46.6 1.0
CB B:SER308 3.2 60.6 1.0
CB B:PHE306 3.6 36.7 1.0
C B:PHE306 3.8 50.5 1.0
N B:SER308 3.9 63.1 1.0
CA B:SER308 4.0 69.3 1.0
CAG B:JTN402 4.0 50.9 1.0
CAD B:JTN402 4.0 59.7 1.0
O B:HOH515 4.1 18.2 1.0
CE2 B:TYR319 4.1 31.4 1.0
CA B:PHE306 4.3 39.5 1.0
C B:ASN307 4.5 57.8 1.0
CAH B:JTN402 4.6 56.2 1.0
CD2 B:TYR319 4.6 37.9 1.0
N B:ASN307 4.7 56.1 1.0
CG B:PHE306 4.8 32.6 1.0
O B:ASN307 5.0 62.0 1.0

Reference:

S.He, X.Chu, Y.Wu, J.Jiang, P.Fang, Y.Chen, Y.Liu, Z.Qiu, Y.Xiao, Z.Li, D.Pan, Q.Zhang, H.Xie, S.Xing, F.Feng, W.Liu, Q.Guo, L.Zhao, P.Yang, H.Sun. Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors For Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment. J.Med.Chem. V. 66 9537 2023.
ISSN: ISSN 0022-2623
PubMed: 37409679
DOI: 10.1021/ACS.JMEDCHEM.3C00213
Page generated: Tue Jul 30 10:27:11 2024

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