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Fluorine in PDB 6iw7: Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease

Enzymatic activity of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease

All present enzymatic activity of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease:
3.4.21.92;

Protein crystallography data

The structure of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease, PDB code: 6iw7 was solved by R.Bao, Y.Z.Luo, Y.B.Zhu, Y.Yang, Y.Z.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.70 / 2.69
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 210.634, 180.780, 95.926, 90.00, 95.72, 90.00
R / Rfree (%) 20 / 24.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease (pdb code 6iw7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease, PDB code: 6iw7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in 6iw7

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Fluorine binding site 1 out of 7 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F301

b:63.6
occ:1.00
F01 D:AV3301 0.0 63.6 1.0
C05 D:AV3301 1.3 60.5 1.0
C01 D:AV3301 2.3 59.8 1.0
C09 D:AV3301 2.4 54.3 1.0
CB D:ARG119 2.6 43.9 1.0
CD D:ARG119 2.8 53.0 1.0
O01 D:AV3301 2.8 52.2 1.0
H071 D:AV3301 2.8 73.9 1.0
C07 D:AV3301 3.0 61.5 1.0
CG D:ARG119 3.1 51.1 1.0
N02 D:AV3301 3.6 47.8 1.0
C04 D:AV3301 3.6 57.9 1.0
C16 D:AV3301 3.6 50.9 1.0
C03 D:AV3301 3.7 50.3 1.0
O D:GLY94 3.8 46.2 1.0
CA D:ARG119 3.8 43.3 1.0
N D:ARG119 3.9 44.3 1.0
NE D:ARG119 4.0 57.1 1.0
C15 D:AV3301 4.1 52.9 1.0
C10 D:AV3301 4.2 64.3 1.0
O D:HIS117 4.5 40.6 1.0
C D:ALA118 4.5 42.9 1.0
H161 D:AV3301 4.5 61.3 1.0
N01 D:AV3301 4.5 62.7 1.0
CB M:SER72 4.6 47.8 1.0
C14 D:AV3301 4.8 50.5 1.0
NH1 D:ARG119 4.8 56.9 1.0
CZ D:ARG119 4.8 58.1 1.0
O D:ALA118 4.9 51.7 1.0
C D:ARG119 4.9 44.9 1.0
CZ3 D:TRP174 4.9 47.2 1.0
C D:GLY94 4.9 45.2 1.0
CA M:SER72 4.9 42.9 1.0

Fluorine binding site 2 out of 7 in 6iw7

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Fluorine binding site 2 out of 7 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F301

b:62.2
occ:1.00
F01 I:AV3301 0.0 62.2 1.0
C05 I:AV3301 1.3 56.5 1.0
C01 I:AV3301 2.3 55.6 1.0
C09 I:AV3301 2.4 49.6 1.0
CD I:ARG119 2.7 62.4 1.0
CB I:ARG119 2.8 40.9 1.0
O01 I:AV3301 2.8 45.8 1.0
H071 I:AV3301 2.8 71.0 1.0
C07 I:AV3301 3.0 59.0 1.0
CG I:ARG119 3.1 54.3 1.0
N02 I:AV3301 3.5 40.6 1.0
NE I:ARG119 3.5 65.8 1.0
C04 I:AV3301 3.6 58.7 1.0
C03 I:AV3301 3.6 47.3 1.0
O I:GLY94 3.6 48.6 1.0
C16 I:AV3301 3.6 48.9 1.0
N I:ARG119 3.8 37.4 1.0
CA I:ARG119 3.8 40.4 1.0
C15 I:AV3301 4.1 59.3 1.0
C10 I:AV3301 4.3 65.3 1.0
C I:ALA118 4.4 39.8 1.0
O I:HIS117 4.4 53.0 1.0
H161 I:AV3301 4.5 58.9 1.0
N01 I:AV3301 4.5 52.0 1.0
C I:GLY94 4.6 42.5 1.0
C14 I:AV3301 4.7 44.6 1.0
CB D:SER72 4.7 48.4 1.0
CB I:MET95 4.7 44.9 1.0
C I:ARG119 4.8 39.0 1.0
CZ I:ARG119 4.8 67.8 1.0
O I:ARG119 4.9 45.8 1.0
CA D:SER72 4.9 43.6 1.0
C02 I:AV3301 4.9 49.1 1.0
O I:ALA118 4.9 44.6 1.0

Fluorine binding site 3 out of 7 in 6iw7

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Fluorine binding site 3 out of 7 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
probe atom residue distance (Å) B Occ
K:F301

b:60.8
occ:1.00
F01 K:AV3301 0.0 60.8 1.0
C05 K:AV3301 1.3 59.5 1.0
C09 K:AV3301 2.3 53.8 1.0
C01 K:AV3301 2.4 58.8 1.0
O01 K:AV3301 2.8 52.6 1.0
H071 K:AV3301 3.0 76.2 1.0
CA K:SER72 3.0 44.1 1.0
C07 K:AV3301 3.1 63.3 1.0
CB K:SER72 3.1 46.9 1.0
O B:GLY94 3.3 56.5 1.0
C16 K:AV3301 3.6 52.6 1.0
C04 K:AV3301 3.6 60.1 1.0
N K:SER72 3.8 44.4 1.0
C B:GLY94 3.8 47.4 1.0
C03 K:AV3301 4.0 49.3 1.0
C15 K:AV3301 4.1 60.9 1.0
C K:SER72 4.1 47.0 1.0
O K:SER72 4.3 44.6 1.0
CA B:GLY94 4.3 50.1 1.0
C10 K:AV3301 4.4 64.4 1.0
CB K:MET75 4.4 44.1 1.0
C K:ILE71 4.4 47.5 1.0
N02 K:AV3301 4.4 48.9 1.0
CG K:MET75 4.5 54.5 1.0
H161 K:AV3301 4.5 63.3 1.0
OG K:SER72 4.5 54.7 1.0
O K:ILE71 4.5 49.7 1.0
N B:MET95 4.6 43.6 1.0
H081 K:AV3301 4.6 61.9 1.0
O B:HIS117 4.6 41.0 1.0
CB B:ARG119 4.6 46.1 1.0
N01 K:AV3301 4.6 61.1 1.0
CB B:MET95 4.6 46.4 1.0
CD B:ARG119 4.7 57.9 1.0
CA B:MET95 4.8 42.0 1.0
N B:ARG119 4.8 44.2 1.0
CG2 K:ILE71 4.9 46.5 1.0

Fluorine binding site 4 out of 7 in 6iw7

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Fluorine binding site 4 out of 7 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
probe atom residue distance (Å) B Occ
K:F302

b:65.7
occ:1.00
F01 K:AV3302 0.0 65.7 1.0
C05 K:AV3302 1.3 60.3 1.0
C01 K:AV3302 2.3 59.7 1.0
C09 K:AV3302 2.3 52.0 1.0
CB K:ARG119 2.6 51.9 1.0
O01 K:AV3302 2.7 53.9 1.0
H071 K:AV3302 2.9 76.1 1.0
C07 K:AV3302 3.0 63.3 1.0
CG K:ARG119 3.2 55.7 1.0
N02 K:AV3302 3.5 50.7 1.0
C03 K:AV3302 3.5 52.1 1.0
C04 K:AV3302 3.6 58.1 1.0
C16 K:AV3302 3.6 48.1 1.0
CD K:ARG119 3.6 61.2 1.0
O K:GLY94 3.8 54.3 1.0
CA K:ARG119 3.8 49.5 1.0
NE K:ARG119 3.9 63.5 1.0
N K:ARG119 3.9 46.4 1.0
C15 K:AV3302 4.1 57.2 1.0
C10 K:AV3302 4.3 61.6 1.0
H161 K:AV3302 4.5 57.9 1.0
N01 K:AV3302 4.5 56.5 1.0
O K:HIS117 4.6 55.0 1.0
C K:ALA118 4.7 51.0 1.0
C14 K:AV3302 4.7 52.5 1.0
CB N:SER72 4.7 47.3 1.0
CZ3 K:TRP174 4.7 52.8 1.0
C K:ARG119 4.8 47.5 1.0
C K:GLY94 4.8 50.3 1.0
CZ K:ARG119 4.8 66.7 1.0
CB K:MET95 4.8 49.2 1.0
C02 K:AV3302 4.8 53.5 1.0
CA N:SER72 4.9 43.7 1.0
O K:ARG119 4.9 45.3 1.0
CA K:MET95 5.0 45.3 1.0

Fluorine binding site 5 out of 7 in 6iw7

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Fluorine binding site 5 out of 7 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
probe atom residue distance (Å) B Occ
M:F301

b:65.9
occ:1.00
F01 M:AV3301 0.0 65.9 1.0
C05 M:AV3301 1.3 58.1 1.0
C01 M:AV3301 2.3 60.6 1.0
C09 M:AV3301 2.4 51.9 1.0
CD M:ARG119 2.7 60.8 1.0
H071 M:AV3301 2.8 78.4 1.0
O01 M:AV3301 2.9 47.6 1.0
CB M:ARG119 2.9 49.0 1.0
C07 M:AV3301 3.0 65.2 1.0
CG M:ARG119 3.2 53.7 1.0
O M:GLY94 3.5 49.4 1.0
C04 M:AV3301 3.6 62.4 1.0
C16 M:AV3301 3.6 49.7 1.0
N02 M:AV3301 3.7 50.1 1.0
C03 M:AV3301 3.8 48.2 1.0
N M:ARG119 3.8 40.7 1.0
NE M:ARG119 3.9 68.3 1.0
CA M:ARG119 4.0 42.2 1.0
C15 M:AV3301 4.1 59.0 1.0
C10 M:AV3301 4.2 65.9 1.0
O M:HIS117 4.4 51.5 1.0
C M:ALA118 4.4 49.8 1.0
H161 M:AV3301 4.5 59.8 1.0
N01 M:AV3301 4.5 60.2 1.0
C M:GLY94 4.5 47.1 1.0
CB B:SER72 4.7 47.2 1.0
CA B:SER72 4.9 45.1 1.0
O M:ALA118 4.9 52.7 1.0
C M:ARG119 4.9 43.3 1.0
CA M:ALA118 4.9 50.3 1.0
CB M:MET95 4.9 47.7 1.0
C14 M:AV3301 5.0 47.9 1.0

Fluorine binding site 6 out of 7 in 6iw7

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Fluorine binding site 6 out of 7 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
probe atom residue distance (Å) B Occ
N:F301

b:68.4
occ:1.00
F01 N:AV3301 0.0 68.4 1.0
C05 N:AV3301 1.3 59.2 1.0
C09 N:AV3301 2.3 51.3 1.0
C01 N:AV3301 2.4 53.4 1.0
O01 N:AV3301 2.7 47.9 1.0
H071 N:AV3301 2.9 67.1 1.0
CB N:ARG119 2.9 42.5 1.0
C07 N:AV3301 3.0 55.8 1.0
CG N:ARG119 3.1 47.7 1.0
CD N:ARG119 3.3 50.9 1.0
NE N:ARG119 3.3 49.0 1.0
N02 N:AV3301 3.5 47.3 1.0
O N:GLY94 3.5 52.1 1.0
C04 N:AV3301 3.6 54.7 1.0
C03 N:AV3301 3.6 48.0 1.0
C16 N:AV3301 3.6 50.2 1.0
N N:ARG119 3.8 38.8 1.0
CA N:ARG119 3.9 43.6 1.0
C15 N:AV3301 4.1 54.0 1.0
C10 N:AV3301 4.3 59.2 1.0
CB N:MET95 4.4 48.0 1.0
CB G:SER72 4.4 44.4 1.0
O N:HIS117 4.5 49.0 1.0
H161 N:AV3301 4.5 60.4 1.0
CZ N:ARG119 4.5 59.5 1.0
C N:GLY94 4.5 48.5 1.0
C N:ALA118 4.5 42.4 1.0
N01 N:AV3301 4.5 57.5 1.0
O N:ARG119 4.7 41.6 1.0
C N:ARG119 4.7 43.3 1.0
CA G:SER72 4.7 44.3 1.0
CE N:MET95 4.7 50.6 1.0
C14 N:AV3301 4.7 49.9 1.0
CA N:MET95 4.8 44.9 1.0
C02 N:AV3301 4.9 49.2 1.0

Fluorine binding site 7 out of 7 in 6iw7

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Fluorine binding site 7 out of 7 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F301

b:63.4
occ:1.00
F01 G:AV3301 0.0 63.4 1.0
C05 G:AV3301 1.3 57.5 1.0
C09 G:AV3301 2.4 50.8 1.0
C01 G:AV3301 2.4 59.9 1.0
CD G:ARG119 2.6 59.8 1.0
O01 G:AV3301 2.8 45.8 1.0
CB G:ARG119 2.8 47.7 1.0
H071 G:AV3301 2.9 77.1 1.0
CG G:ARG119 3.0 53.1 1.0
C07 G:AV3301 3.0 64.1 1.0
O G:GLY94 3.5 44.9 1.0
C04 G:AV3301 3.6 60.7 1.0
C16 G:AV3301 3.6 53.1 1.0
N02 G:AV3301 3.7 51.1 1.0
NE G:ARG119 3.7 65.6 1.0
C03 G:AV3301 3.7 46.6 1.0
N G:ARG119 3.8 44.6 1.0
CA G:ARG119 3.9 45.8 1.0
C15 G:AV3301 4.1 59.5 1.0
C10 G:AV3301 4.3 65.8 1.0
C G:ALA118 4.5 42.6 1.0
C G:GLY94 4.5 44.0 1.0
H161 G:AV3301 4.5 63.9 1.0
N01 G:AV3301 4.6 61.4 1.0
O G:HIS117 4.6 52.1 1.0
C G:ARG119 4.8 42.8 1.0
CZ G:ARG119 4.9 71.5 1.0
CB I:SER72 4.9 47.9 1.0
C14 G:AV3301 5.0 51.8 1.0
CZ3 G:TRP174 5.0 45.2 1.0
O G:ARG119 5.0 42.6 1.0

Reference:

R.Bao, Y.Z.Luo, Y.B.Zhu, Y.Yang, T.Yang. Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease To Be Published.
Page generated: Thu Aug 1 21:27:08 2024

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