Chlorine in PDB 7x3m: Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045

Enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045

All present enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045:
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 S07045, PDB code: 7x3m was solved by J.Jiang, Y.Liu, S.He, Y.Chen, X.Chu, Y.Liu, Q.Guo, L.Zhao, F.Feng, W.Liu, X.Zhang, P.Fang, H.Sun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.70 / 2.69
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.066, 105.335, 75.436, 90, 102.36, 90
R / Rfree (%) 19 / 23

Other elements in 7x3m:

The structure of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045 also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045 (pdb code 7x3m). 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 S07045, PDB code: 7x3m:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7x3m

Go back to Chlorine Binding Sites List in 7x3m
Chlorine binding site 1 out of 4 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045


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 S07045 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:58.2
occ:1.00
 CL1 A:8IH402 0.0 58.2 1.0
C4 A:8IH402 1.7 62.1 1.0
C3 A:8IH402 2.7 62.2 1.0
C5 A:8IH402 2.7 61.9 1.0
O A:PHE306 3.5 50.2 1.0
C A:PHE306 3.7 50.3 1.0
CB A:PHE306 3.8 41.4 1.0
C2 A:8IH402 4.0 62.4 1.0
C6 A:8IH402 4.0 58.0 1.0
N A:ASN307 4.0 53.7 1.0
CA A:ASN307 4.1 57.4 1.0
N A:SER308 4.1 63.2 1.0
CA A:PHE306 4.3 44.9 1.0
C A:ASN307 4.4 58.9 1.0
CB A:SER308 4.5 69.9 1.0
C1 A:8IH402 4.5 57.4 1.0
CD2 A:PHE311 4.7 61.9 1.0
CE1 A:TYR317 4.8 27.7 1.0
CB A:PHE311 4.9 61.7 1.0
CA A:SER308 4.9 69.6 1.0
CG A:PHE306 5.0 40.6 1.0

Chlorine binding site 2 out of 4 in 7x3m

Go back to Chlorine Binding Sites List in 7x3m
Chlorine binding site 2 out of 4 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045


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 S07045 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:67.4
occ:1.00
 CL2 A:8IH402 0.0 67.4 1.0
C2 A:8IH402 1.7 62.4 1.0
C3 A:8IH402 2.7 62.2 1.0
C1 A:8IH402 2.7 57.4 1.0
OD1 A:ASN167 3.4 26.8 1.0
CG A:PRO318 3.4 29.6 1.0
CG A:ASN167 3.5 20.5 1.0
CB A:ASN167 3.6 14.6 1.0
OH A:TYR319 3.8 34.4 1.0
CD A:PRO318 3.9 20.9 1.0
CZ A:TYR319 3.9 34.3 1.0
C4 A:8IH402 4.0 62.1 1.0
C6 A:8IH402 4.0 58.0 1.0
CE2 A:TYR319 4.0 31.8 1.0
CE A:MET120 4.2 38.0 1.0
O A:HOH515 4.2 27.1 1.0
ND2 A:ASN167 4.2 21.1 1.0
C5 A:8IH402 4.5 61.9 1.0
OH A:TYR216 4.5 30.4 1.0
O A:ASN167 4.5 18.7 1.0
CA A:ASN167 4.6 17.5 1.0
CE1 A:TYR319 4.6 32.0 1.0
F3 A:8IH402 4.7 51.2 1.0
CD2 A:TYR319 4.8 35.3 1.0
CB A:PRO318 4.8 29.3 1.0
F1 A:8IH402 5.0 47.7 1.0

Chlorine binding site 3 out of 4 in 7x3m

Go back to Chlorine Binding Sites List in 7x3m
Chlorine binding site 3 out of 4 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045


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 S07045 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:71.8
occ:1.00
 CL1 B:8IH402 0.0 71.8 1.0
C4 B:8IH402 1.7 70.8 1.0
C3 B:8IH402 2.7 69.5 1.0
C5 B:8IH402 2.7 70.1 1.0
CD2 B:PHE311 3.8 61.7 1.0
C B:PHE306 3.9 34.0 1.0
O B:PHE306 3.9 34.5 1.0
N B:ASN307 3.9 34.5 1.0
N B:SER308 3.9 32.8 1.0
CB B:SER308 3.9 35.0 1.0
C2 B:8IH402 4.0 66.7 1.0
C6 B:8IH402 4.0 67.8 1.0
C B:ASN307 4.1 34.1 1.0
CA B:ASN307 4.2 38.2 1.0
CB B:PHE306 4.2 28.5 1.0
CB B:PHE311 4.3 52.3 1.0
C1 B:8IH402 4.5 66.5 1.0
CA B:SER308 4.6 37.8 1.0
CG B:PHE311 4.6 57.7 1.0
CA B:PHE306 4.6 29.2 1.0
O B:ASN307 4.7 38.0 1.0
CE2 B:PHE311 4.8 65.9 1.0
O B:HOH513 4.9 28.5 1.0
CE1 B:TYR317 4.9 34.9 1.0

Chlorine binding site 4 out of 4 in 7x3m

Go back to Chlorine Binding Sites List in 7x3m
Chlorine binding site 4 out of 4 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045


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 S07045 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:62.9
occ:1.00
 CL2 B:8IH402 0.0 62.9 1.0
C2 B:8IH402 1.7 66.7 1.0
C3 B:8IH402 2.7 69.5 1.0
C1 B:8IH402 2.7 66.5 1.0
CG B:PRO318 3.5 22.2 1.0
CG B:ASN167 3.5 24.7 1.0
CB B:ASN167 3.5 19.4 1.0
OD1 B:ASN167 3.6 20.9 1.0
C4 B:8IH402 4.0 70.8 1.0
O B:HOH509 4.0 29.0 1.0
OH B:TYR319 4.0 42.1 1.0
C6 B:8IH402 4.0 67.8 1.0
CE B:MET120 4.1 31.7 1.0
CZ B:TYR319 4.1 44.1 1.0
ND2 B:ASN167 4.1 32.3 1.0
O B:HOH515 4.1 13.7 1.0
CD B:PRO318 4.1 23.8 1.0
CE2 B:TYR319 4.2 41.4 1.0
OH B:TYR216 4.3 27.3 1.0
CA B:ASN167 4.5 19.5 1.0
C5 B:8IH402 4.5 70.1 1.0
O B:ASN167 4.5 22.8 1.0
CE1 B:TYR319 4.7 40.6 1.0
CB B:PRO318 4.8 21.4 1.0
CD2 B:TYR319 4.9 38.3 1.0

Reference:

J.Jiang, Y.Liu, S.He, Y.Chen, X.Chu, Y.Liu, Q.Guo, L.Zhao, F.Feng, W.Liu, X.Zhang, P.Fang, H.Sun. Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045 To Be Published.
Page generated: Tue Apr 4 22:16:00 2023

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