Atomistry » Chlorine » PDB 8hx2-8ip6 » 8i0c
Atomistry »
  Chlorine »
    PDB 8hx2-8ip6 »
      8i0c »

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: Thu Dec 28 03:18:46 2023

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy