Atomistry » Fluorine » PDB 4hxn-4ijh » 4i9n
Atomistry »
  Fluorine »
    PDB 4hxn-4ijh »
      4i9n »

Fluorine in PDB 4i9n: Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122

Enzymatic activity of Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122

All present enzymatic activity of Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122:
1.1.1.27;

Protein crystallography data

The structure of Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122, PDB code: 4i9n was solved by T.Zhou, A.Kohlmann, Z.G.Stephan, F.Li, L.Commodore, M.T.Greenfield, W.C.Shakespeare, X.Zhu, D.C.Dalgarno, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.35
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 84.040, 139.815, 138.934, 90.00, 94.57, 90.00
R / Rfree (%) 22 / 26.4

Other elements in 4i9n:

The structure of Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122 also contains other interesting chemical elements:

Chlorine (Cl) 8 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122 (pdb code 4i9n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122, PDB code: 4i9n:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4i9n

Go back to Fluorine Binding Sites List in 4i9n
Fluorine binding site 1 out of 8 in the Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:23.8
occ:1.00
F31 A:1E5402 0.0 23.8 1.0
C3 A:1E5402 1.3 23.2 1.0
C4 A:1E5402 2.3 22.6 1.0
C2 A:1E5402 2.4 23.1 1.0
CA A:THR94 3.2 19.6 1.0
C A:VAL135 3.2 21.9 1.0
N A:SER136 3.3 21.1 1.0
CA A:SER136 3.3 21.4 1.0
O A:THR94 3.3 21.5 1.0
O A:VAL135 3.3 20.6 1.0
CB A:THR94 3.6 18.4 1.0
CB A:VAL135 3.6 20.5 1.0
C A:THR94 3.6 20.5 1.0
C5 A:1E5402 3.7 25.1 1.0
CG1 A:VAL135 3.7 17.5 1.0
C1 A:1E5402 3.7 24.4 1.0
OG A:SER136 3.9 21.6 1.0
CA A:VAL135 4.0 20.3 1.0
O A:ILE93 4.1 20.0 1.0
CB A:SER136 4.1 21.8 1.0
C6 A:1E5402 4.1 25.6 1.0
CG2 A:THR94 4.2 18.2 1.0
CG1 A:VAL30 4.2 18.3 1.0
N A:THR94 4.4 18.4 1.0
C A:SER136 4.5 21.6 1.0
CB A:VAL30 4.6 19.8 1.0
N A:VAL135 4.7 20.4 1.0
C A:ILE93 4.7 18.8 1.0
N A:ASN137 4.8 20.6 1.0
N A:ALA95 4.8 22.9 1.0
OG1 A:THR94 4.8 19.1 1.0
CG2 A:VAL30 4.9 19.4 1.0
O7 A:1E5402 4.9 26.1 1.0
C17 A:1E5402 4.9 25.0 1.0
CG2 A:VAL135 4.9 19.0 1.0

Fluorine binding site 2 out of 8 in 4i9n

Go back to Fluorine Binding Sites List in 4i9n
Fluorine binding site 2 out of 8 in the Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:26.7
occ:1.00
F31 B:1E5402 0.0 26.7 1.0
C3 B:1E5402 1.3 22.8 1.0
C4 B:1E5402 2.3 23.3 1.0
C2 B:1E5402 2.3 23.1 1.0
N B:SER136 3.1 21.3 1.0
C B:VAL135 3.1 21.1 1.0
CA B:THR94 3.2 24.5 1.0
CA B:SER136 3.2 23.5 1.0
O B:VAL135 3.3 18.0 1.0
CB B:THR94 3.3 22.9 1.0
CB B:VAL135 3.3 19.4 1.0
CG1 B:VAL135 3.5 17.2 1.0
O B:THR94 3.6 27.5 1.0
C5 B:1E5402 3.6 24.5 1.0
C1 B:1E5402 3.7 22.0 1.0
C B:THR94 3.8 25.7 1.0
OG B:SER136 3.8 24.4 1.0
CA B:VAL135 3.8 19.7 1.0
CG2 B:THR94 3.8 22.2 1.0
O B:ILE93 4.0 19.5 1.0
CB B:SER136 4.1 23.1 1.0
C6 B:1E5402 4.1 25.0 1.0
CG1 B:VAL30 4.2 11.7 1.0
N B:THR94 4.4 23.9 1.0
C B:SER136 4.4 23.1 1.0
OG1 B:THR94 4.6 24.7 1.0
N B:VAL135 4.6 20.5 1.0
C B:ILE93 4.6 21.7 1.0
CG2 B:VAL135 4.7 18.1 1.0
CB B:VAL30 4.7 15.9 1.0
N B:ASN137 4.8 23.8 1.0
O7 B:1E5402 4.9 24.0 1.0
C17 B:1E5402 4.9 23.4 1.0
N B:ALA95 4.9 25.1 1.0

Fluorine binding site 3 out of 8 in 4i9n

Go back to Fluorine Binding Sites List in 4i9n
Fluorine binding site 3 out of 8 in the Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F402

b:26.2
occ:1.00
F31 C:1E5402 0.0 26.2 1.0
C3 C:1E5402 1.3 22.9 1.0
C2 C:1E5402 2.4 24.0 1.0
C4 C:1E5402 2.4 22.9 1.0
N C:SER136 3.0 26.5 1.0
CA C:THR94 3.1 24.3 1.0
C C:VAL135 3.2 23.9 1.0
CA C:SER136 3.2 28.0 1.0
CB C:THR94 3.3 24.9 1.0
CB C:VAL135 3.5 22.4 1.0
O C:THR94 3.5 25.9 1.0
O C:VAL135 3.5 24.7 1.0
CG1 C:VAL135 3.6 17.2 1.0
C C:THR94 3.6 26.1 1.0
C5 C:1E5402 3.7 23.1 1.0
CG2 C:THR94 3.7 24.1 1.0
C1 C:1E5402 3.7 23.4 1.0
OG C:SER136 3.8 29.6 1.0
CA C:VAL135 3.9 22.4 1.0
CB C:SER136 4.0 26.0 1.0
CG1 C:VAL30 4.1 19.6 1.0
C6 C:1E5402 4.2 23.4 1.0
O C:ILE93 4.2 18.8 1.0
N C:THR94 4.4 22.6 1.0
C C:SER136 4.5 29.4 1.0
CB C:VAL30 4.5 20.3 1.0
OG1 C:THR94 4.6 25.0 1.0
N C:VAL135 4.7 24.1 1.0
C C:ILE93 4.8 20.8 1.0
CG2 C:VAL135 4.8 18.2 1.0
N C:ALA95 4.8 27.3 1.0
CG2 C:VAL30 4.9 19.7 1.0
O7 C:1E5402 4.9 23.1 1.0
N C:ASN137 4.9 31.6 1.0
C17 C:1E5402 4.9 23.6 1.0

Fluorine binding site 4 out of 8 in 4i9n

Go back to Fluorine Binding Sites List in 4i9n
Fluorine binding site 4 out of 8 in the Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F402

b:28.4
occ:1.00
F31 D:1E5402 0.0 28.4 1.0
C3 D:1E5402 1.3 23.2 1.0
C4 D:1E5402 2.3 23.2 1.0
C2 D:1E5402 2.3 24.7 1.0
CA D:THR94 3.0 24.8 1.0
N D:SER136 3.1 24.3 1.0
CA D:SER136 3.2 25.9 1.0
CB D:THR94 3.2 25.2 1.0
C D:VAL135 3.3 23.9 1.0
O D:THR94 3.3 25.6 1.0
OG D:SER136 3.4 31.4 1.0
CG1 D:VAL135 3.5 17.9 1.0
CB D:VAL135 3.5 20.6 1.0
C D:THR94 3.5 26.3 1.0
O D:VAL135 3.6 25.9 1.0
C5 D:1E5402 3.7 23.9 1.0
C1 D:1E5402 3.7 24.2 1.0
CG2 D:THR94 3.8 25.7 1.0
CB D:SER136 3.9 26.8 1.0
O D:ILE93 4.0 15.6 1.0
CA D:VAL135 4.0 22.6 1.0
CG1 D:VAL30 4.1 7.5 1.0
C6 D:1E5402 4.2 24.3 1.0
N D:THR94 4.2 21.1 1.0
C D:SER136 4.5 25.9 1.0
OG1 D:THR94 4.5 21.4 1.0
C D:ILE93 4.6 19.7 1.0
CB D:VAL30 4.6 14.4 1.0
N D:ALA95 4.7 27.3 1.0
N D:VAL135 4.7 23.9 1.0
CG2 D:VAL135 4.8 18.9 1.0
N D:ASN137 4.9 27.4 1.0
O7 D:1E5402 4.9 21.7 1.0
C17 D:1E5402 4.9 24.0 1.0

Fluorine binding site 5 out of 8 in 4i9n

Go back to Fluorine Binding Sites List in 4i9n
Fluorine binding site 5 out of 8 in the Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F402

b:34.5
occ:1.00
F31 E:1E5402 0.0 34.5 1.0
C3 E:1E5402 1.3 32.4 1.0
C2 E:1E5402 2.4 32.4 1.0
C4 E:1E5402 2.4 32.3 1.0
N E:SER136 3.1 27.2 1.0
CA E:SER136 3.2 27.4 1.0
CA E:THR94 3.3 28.2 1.0
C E:VAL135 3.3 27.2 1.0
CB E:THR94 3.5 25.7 1.0
O E:THR94 3.5 32.8 1.0
OG E:SER136 3.6 28.9 1.0
O E:VAL135 3.6 27.9 1.0
CB E:VAL135 3.6 26.2 1.0
C5 E:1E5402 3.7 33.0 1.0
C E:THR94 3.7 30.9 1.0
C1 E:1E5402 3.7 32.9 1.0
CG2 E:THR94 3.9 23.7 1.0
CG1 E:VAL135 3.9 24.8 1.0
CB E:SER136 4.0 27.8 1.0
CG1 E:VAL30 4.1 20.6 1.0
CA E:VAL135 4.1 25.7 1.0
C6 E:1E5402 4.2 33.5 1.0
O E:ILE93 4.2 23.3 1.0
C E:SER136 4.5 28.9 1.0
N E:THR94 4.5 25.7 1.0
CB E:VAL30 4.6 23.7 1.0
N E:VAL135 4.7 25.9 1.0
OG1 E:THR94 4.8 26.4 1.0
C E:ILE93 4.8 24.7 1.0
N E:ASN137 4.9 30.1 1.0
CG2 E:VAL135 4.9 23.4 1.0
N E:ALA95 4.9 32.6 1.0
O7 E:1E5402 4.9 35.3 1.0
C17 E:1E5402 4.9 31.5 1.0

Fluorine binding site 6 out of 8 in 4i9n

Go back to Fluorine Binding Sites List in 4i9n
Fluorine binding site 6 out of 8 in the Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F402

b:31.2
occ:1.00
F31 F:1E5402 0.0 31.2 1.0
C3 F:1E5402 1.3 29.7 1.0
C4 F:1E5402 2.4 27.9 1.0
C2 F:1E5402 2.4 29.1 1.0
N F:SER136 3.0 29.4 1.0
CA F:THR94 3.1 27.7 1.0
CA F:SER136 3.2 30.3 1.0
CB F:THR94 3.2 25.7 1.0
C F:VAL135 3.3 27.5 1.0
O F:THR94 3.3 29.5 1.0
CB F:VAL135 3.5 26.7 1.0
C F:THR94 3.6 29.6 1.0
CG1 F:VAL135 3.6 25.8 1.0
O F:VAL135 3.6 27.3 1.0
OG F:SER136 3.6 31.4 1.0
C5 F:1E5402 3.7 27.9 1.0
C1 F:1E5402 3.7 29.1 1.0
CG2 F:THR94 3.8 24.1 1.0
CA F:VAL135 4.0 26.2 1.0
CB F:SER136 4.0 30.1 1.0
O F:ILE93 4.1 21.3 1.0
CG1 F:VAL30 4.1 21.1 1.0
C6 F:1E5402 4.2 27.5 1.0
N F:THR94 4.3 25.3 1.0
C F:SER136 4.4 30.5 1.0
OG1 F:THR94 4.5 22.7 1.0
CB F:VAL30 4.6 22.9 1.0
C F:ILE93 4.7 23.4 1.0
N F:VAL135 4.7 25.1 1.0
N F:ALA95 4.8 30.2 1.0
N F:ASN137 4.9 30.9 1.0
O7 F:1E5402 4.9 27.7 1.0
CG2 F:VAL135 4.9 26.3 1.0
C17 F:1E5402 5.0 27.1 1.0

Fluorine binding site 7 out of 8 in 4i9n

Go back to Fluorine Binding Sites List in 4i9n
Fluorine binding site 7 out of 8 in the Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F402

b:24.6
occ:1.00
F31 G:1E5402 0.0 24.6 1.0
C3 G:1E5402 1.3 25.4 1.0
C4 G:1E5402 2.3 26.1 1.0
C2 G:1E5402 2.4 27.1 1.0
N G:SER136 3.1 22.2 1.0
CA G:THR94 3.2 22.5 1.0
C G:VAL135 3.2 21.6 1.0
CA G:SER136 3.2 23.6 1.0
O G:VAL135 3.4 21.8 1.0
CB G:THR94 3.5 19.0 1.0
O G:THR94 3.5 26.2 1.0
CB G:VAL135 3.5 20.5 1.0
OG G:SER136 3.6 24.1 1.0
C5 G:1E5402 3.7 28.9 1.0
CG1 G:VAL135 3.7 20.8 1.0
C G:THR94 3.7 25.1 1.0
C1 G:1E5402 3.7 27.2 1.0
CG1 G:VAL30 3.9 17.2 1.0
CA G:VAL135 4.0 20.2 1.0
CB G:SER136 4.0 23.8 1.0
CG2 G:THR94 4.0 17.7 1.0
O G:ILE93 4.0 20.4 1.0
C6 G:1E5402 4.2 28.1 1.0
N G:THR94 4.4 18.4 1.0
C G:SER136 4.5 25.4 1.0
CB G:VAL30 4.5 21.1 1.0
C G:ILE93 4.7 19.3 1.0
N G:VAL135 4.7 19.5 1.0
OG1 G:THR94 4.7 20.9 1.0
N G:ALA95 4.8 27.5 1.0
CG2 G:VAL135 4.8 18.3 1.0
O7 G:1E5402 4.9 28.8 1.0
N G:ASN137 4.9 27.5 1.0
CG2 G:VAL30 4.9 21.5 1.0
C17 G:1E5402 4.9 27.4 1.0

Fluorine binding site 8 out of 8 in 4i9n

Go back to Fluorine Binding Sites List in 4i9n
Fluorine binding site 8 out of 8 in the Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Rabbit Ldha in Complex with AP28161 and AP28122 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F402

b:28.4
occ:1.00
F31 H:1E5402 0.0 28.4 1.0
C3 H:1E5402 1.3 25.2 1.0
C2 H:1E5402 2.4 25.4 1.0
C4 H:1E5402 2.4 22.6 1.0
CA H:THR94 3.1 21.1 1.0
N H:SER136 3.1 23.8 1.0
CA H:SER136 3.2 25.5 1.0
C H:VAL135 3.2 24.7 1.0
CB H:THR94 3.3 20.8 1.0
O H:VAL135 3.3 25.5 1.0
O H:THR94 3.4 23.9 1.0
C H:THR94 3.6 23.0 1.0
C5 H:1E5402 3.7 22.1 1.0
C1 H:1E5402 3.7 23.9 1.0
CB H:VAL135 3.7 24.6 1.0
CG1 H:VAL135 3.8 21.6 1.0
OG H:SER136 4.0 26.8 1.0
CG2 H:THR94 4.0 19.9 1.0
CB H:SER136 4.0 25.5 1.0
CA H:VAL135 4.1 22.8 1.0
O H:ILE93 4.1 17.0 1.0
C6 H:1E5402 4.2 23.7 1.0
CG1 H:VAL30 4.2 21.4 1.0
N H:THR94 4.3 20.0 1.0
C H:SER136 4.4 25.5 1.0
OG1 H:THR94 4.6 20.3 1.0
CB H:VAL30 4.6 22.9 1.0
C H:ILE93 4.7 19.6 1.0
N H:ALA95 4.7 24.5 1.0
N H:VAL135 4.8 22.9 1.0
N H:ASN137 4.8 26.8 1.0
O7 H:1E5402 4.9 23.0 1.0
C17 H:1E5402 4.9 24.9 1.0
CG2 H:VAL30 5.0 22.9 1.0

Reference:

A.Kohlmann, S.G.Zech, F.Li, T.Zhou, R.M.Squillace, L.Commodore, M.T.Greenfield, X.Lu, D.P.Miller, W.S.Huang, J.Qi, R.M.Thomas, Y.Wang, S.Zhang, R.Dodd, S.Liu, R.Xu, Y.Xu, J.J.Miret, V.Rivera, T.Clackson, W.C.Shakespeare, X.Zhu, D.C.Dalgarno. Fragment Growing and Linking Lead to Novel Nanomolar Lactate Dehydrogenase Inhibitors. J.Med.Chem. V. 56 1023 2013.
ISSN: ISSN 0022-2623
PubMed: 23302067
DOI: 10.1021/JM3014844
Page generated: Sun Dec 13 12:04:19 2020

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