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Fluorine in PDB 4nst: Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride

Enzymatic activity of Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride

All present enzymatic activity of Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride:
2.7.11.22; 2.7.11.23;

Protein crystallography data

The structure of Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride, PDB code: 4nst was solved by C.A.Boesken, L.Farnung, K.Anand, M.Geyer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.71 / 2.20
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 49.720, 78.850, 91.490, 104.04, 85.76, 101.46
R / Rfree (%) 19.5 / 24

Other elements in 4nst:

The structure of Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride also contains other interesting chemical elements:

Magnesium (Mg) 7 atoms
Aluminium (Al) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride (pdb code 4nst). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride, PDB code: 4nst:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4nst

Go back to Fluorine Binding Sites List in 4nst
Fluorine binding site 1 out of 6 in the Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride


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 Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:41.9
occ:1.00
 F1 A:AF31102 0.0 41.9 1.0
AL A:AF31102 1.7 89.1 1.0
MG A:MG1103 2.2 27.9 1.0
F3 A:AF31102 2.8 97.5 1.0
F2 A:AF31102 2.9 68.7 1.0
OD2 A:ASP877 3.0 36.1 1.0
O3B A:ADP1101 3.0 29.1 1.0
O A:HOH1263 3.1 30.1 1.0
CE A:LYS861 3.1 36.5 1.0
ND2 A:ASN864 3.3 20.7 1.0
OD1 A:ASN864 3.3 24.8 1.0
NZ A:LYS861 3.4 54.9 1.0
OD2 A:ASP859 3.5 35.1 1.0
MG A:MG1104 3.6 51.9 1.0
CG A:ASN864 3.7 30.4 1.0
OG A:SER863 4.0 38.9 1.0
CG A:ASP877 4.1 20.9 1.0
CD A:LYS861 4.4 34.5 1.0
CG A:ASP859 4.4 29.9 1.0
PB A:ADP1101 4.4 35.5 1.0
O1A A:ADP1101 4.5 27.9 1.0
O A:HOH1201 4.6 34.3 1.0
O2B A:ADP1101 4.7 45.7 1.0
OD1 A:ASP859 4.7 34.5 1.0
OD1 A:ASP877 4.8 33.2 1.0
CG A:LYS861 4.9 30.3 1.0

Fluorine binding site 2 out of 6 in 4nst

Go back to Fluorine Binding Sites List in 4nst
Fluorine binding site 2 out of 6 in the Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride


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 Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:68.7
occ:1.00
 F2 A:AF31102 0.0 68.7 1.0
AL A:AF31102 1.7 89.1 1.0
MG A:MG1104 2.4 51.9 1.0
F3 A:AF31102 2.9 97.5 1.0
F1 A:AF31102 2.9 41.9 1.0
OD2 A:ASP859 2.9 35.1 1.0
O A:HOH1201 3.2 34.3 1.0
OD2 A:ASP877 3.8 36.1 1.0
O3B A:ADP1101 4.0 29.1 1.0
CG A:ASP859 4.1 29.9 1.0
O2B A:ADP1101 4.1 45.7 1.0
MG A:MG1103 4.3 27.9 1.0
OD1 A:ASP877 4.6 33.2 1.0
CG A:ASP877 4.6 20.9 1.0
OD1 A:ASP859 4.6 34.5 1.0
PB A:ADP1101 4.7 35.5 1.0
OG1 A:THR737 4.8 49.5 1.0
NZ A:LYS861 4.9 54.9 1.0
CE A:LYS861 4.9 36.5 1.0

Fluorine binding site 3 out of 6 in 4nst

Go back to Fluorine Binding Sites List in 4nst
Fluorine binding site 3 out of 6 in the Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride


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 Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:97.5
occ:1.00
 F3 A:AF31102 0.0 97.5 1.0
AL A:AF31102 1.7 89.1 1.0
F1 A:AF31102 2.8 41.9 1.0
F2 A:AF31102 2.9 68.7 1.0
O3B A:ADP1101 3.0 29.1 1.0
O A:HOH1216 3.8 54.8 1.0
MG A:MG1104 3.8 51.9 1.0
PB A:ADP1101 4.0 35.5 1.0
O1B A:ADP1101 4.0 37.1 1.0
MG A:MG1103 4.0 27.9 1.0
O2B A:ADP1101 4.1 45.7 1.0
O A:HOH1263 4.5 30.1 1.0
NZ A:LYS861 4.5 54.9 1.0
OG1 A:THR737 4.7 49.5 1.0
OD2 A:ASP877 4.7 36.1 1.0

Fluorine binding site 4 out of 6 in 4nst

Go back to Fluorine Binding Sites List in 4nst
Fluorine binding site 4 out of 6 in the Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride


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 Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1102

b:86.7
occ:1.00
 F1 C:AF31102 0.0 86.7 1.0
AL C:AF31102 1.8 0.4 1.0
MG C:MG1104 2.2 56.8 1.0
O C:HOH1259 2.6 41.5 1.0
OD2 C:ASP859 2.8 37.4 1.0
OD2 C:ASP877 3.0 39.5 1.0
F2 C:AF31102 3.1 45.4 1.0
F3 C:AF31102 3.1 69.8 1.0
O2B C:ADP1101 3.9 40.7 1.0
O3B C:ADP1101 4.0 28.7 1.0
CG C:ASP877 4.0 26.5 1.0
CG C:ASP859 4.0 30.6 1.0
MG C:MG1103 4.1 32.6 1.0
OD1 C:ASP877 4.3 29.5 1.0
PB C:ADP1101 4.6 36.8 1.0
OD1 C:ASP859 4.7 32.9 1.0
ND2 C:ASN864 4.7 22.5 1.0
OG1 C:THR737 4.8 46.6 1.0
CB C:ASP859 4.9 27.2 1.0

Fluorine binding site 5 out of 6 in 4nst

Go back to Fluorine Binding Sites List in 4nst
Fluorine binding site 5 out of 6 in the Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride


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 Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1102

b:45.4
occ:1.00
 F2 C:AF31102 0.0 45.4 1.0
AL C:AF31102 1.8 0.4 1.0
MG C:MG1103 2.7 32.6 1.0
O C:HOH1258 2.7 57.2 1.0
CE C:LYS861 3.0 41.2 1.0
O C:HOH1268 3.1 26.4 1.0
F1 C:AF31102 3.1 86.7 1.0
F3 C:AF31102 3.1 69.8 1.0
O3B C:ADP1101 3.2 28.7 1.0
NZ C:LYS861 3.2 52.2 1.0
OD2 C:ASP877 3.7 39.5 1.0
ND2 C:ASN864 3.7 22.5 1.0
OD1 C:ASN864 3.8 26.7 1.0
OD2 C:ASP859 3.9 37.4 1.0
OG C:SER863 4.0 42.2 1.0
CG C:ASN864 4.1 29.9 1.0
MG C:MG1104 4.2 56.8 1.0
CD C:LYS861 4.3 37.7 1.0
PB C:ADP1101 4.5 36.8 1.0
O C:HOH1254 4.6 59.0 1.0
CG C:ASP859 4.8 30.6 1.0
CG C:ASP877 4.8 26.5 1.0
O1A C:ADP1101 4.9 25.1 1.0
O2B C:ADP1101 4.9 40.7 1.0
O C:HOH1259 4.9 41.5 1.0
OD1 C:ASP859 4.9 32.9 1.0
CG C:LYS861 5.0 32.5 1.0

Fluorine binding site 6 out of 6 in 4nst

Go back to Fluorine Binding Sites List in 4nst
Fluorine binding site 6 out of 6 in the Crystal Structure of Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride


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 Human CDK12/Cyclin K in Complex with Adp-Aluminum Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1102

b:69.8
occ:1.00
 F3 C:AF31102 0.0 69.8 1.0
AL C:AF31102 1.8 0.4 1.0
F1 C:AF31102 3.1 86.7 1.0
F2 C:AF31102 3.1 45.4 1.0
O3B C:ADP1101 3.5 28.7 1.0
O C:HOH1254 3.5 59.0 1.0
O2B C:ADP1101 3.7 40.7 1.0
MG C:MG1104 3.9 56.8 1.0
PB C:ADP1101 4.0 36.8 1.0
OG1 C:THR737 4.0 46.6 1.0
O C:HOH1258 4.0 57.2 1.0
O1B C:ADP1101 4.1 40.1 1.0
MG C:MG1103 4.7 32.6 1.0
OD2 C:ASP877 4.9 39.5 1.0

Reference:

C.A.Bosken, L.Farnung, C.Hintermair, M.Merzel Schachter, K.Vogel-Bachmayr, D.Blazek, K.Anand, R.P.Fisher, D.Eick, M.Geyer. The Structure and Substrate Specificity of Human CDK12/Cyclin K. Nat Commun V. 5 3505 2014.
ISSN: ESSN 2041-1723
PubMed: 24662513
DOI: 10.1038/NCOMMS4505
Page generated: Thu Aug 1 04:23:08 2024

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