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Fluorine in PDB 6yg7: Crystal Structure of MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23

Enzymatic activity of Crystal Structure of MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23

All present enzymatic activity of Crystal Structure of MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23:
2.7.12.2;

Protein crystallography data

The structure of Crystal Structure of MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23, PDB code: 6yg7 was solved by A.Chaikuad, L.Tan, J.Wang, Y.Liang, N.S.Gray, S.Knapp, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 61.83 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 72.070, 69.240, 72.250, 90.00, 117.92, 90.00
R / Rfree (%) 20.7 / 25.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23 (pdb code 6yg7). 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 MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23, PDB code: 6yg7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6yg7

Go back to Fluorine Binding Sites List in 6yg7
Fluorine binding site 1 out of 6 in the Crystal Structure of MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23


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 MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F504

b:46.6
occ:1.00
 F2 A:OQ2504 0.0 46.6 1.0
C2 A:OQ2504 1.3 48.5 1.0
F1 A:OQ2504 2.1 47.0 1.0
F A:OQ2504 2.1 44.6 1.0
C1 A:OQ2504 2.4 44.2 1.0
C6 A:OQ2504 2.7 40.4 1.0
O A:LEU275 3.1 35.6 1.0
CA A:CYS276 3.4 40.7 1.0
C A:OQ2504 3.7 49.9 1.0
C A:LEU275 3.8 36.2 1.0
C A:CYS276 3.8 42.8 1.0
CG2 A:ILE195 3.8 44.7 1.0
N A:CYS276 3.9 37.4 1.0
CG1 A:VAL196 4.1 44.9 1.0
C5 A:OQ2504 4.1 44.8 1.0
N A:ASP277 4.1 44.3 1.0
O A:CYS276 4.3 41.5 1.0
O A:OQ2504 4.3 44.2 1.0
C26 A:OQ2504 4.4 52.4 1.0
CG A:LEU275 4.5 35.5 1.0
CB A:CYS276 4.6 41.5 1.0
N A:VAL196 4.7 42.3 1.0
CG1 A:ILE195 4.7 45.9 1.0
CB A:ILE195 4.7 45.4 1.0
CB A:LEU275 4.7 34.6 1.0
C3 A:OQ2504 4.8 48.8 1.0
CA A:LEU275 4.9 35.3 1.0
CD2 A:LEU275 4.9 37.2 1.0
C4 A:OQ2504 4.9 44.6 1.0
CG2 A:VAL186 5.0 64.2 1.0
N A:OQ2504 5.0 40.1 1.0

Fluorine binding site 2 out of 6 in 6yg7

Go back to Fluorine Binding Sites List in 6yg7
Fluorine binding site 2 out of 6 in the Crystal Structure of MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23


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 MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F504

b:47.0
occ:1.00
 F1 A:OQ2504 0.0 47.0 1.0
C2 A:OQ2504 1.3 48.5 1.0
F2 A:OQ2504 2.1 46.6 1.0
F A:OQ2504 2.2 44.6 1.0
C1 A:OQ2504 2.4 44.2 1.0
C A:OQ2504 3.2 49.9 1.0
CD2 A:HIS257 3.2 42.8 1.0
C6 A:OQ2504 3.3 40.4 1.0
NE2 A:HIS257 3.4 43.7 1.0
C26 A:OQ2504 3.5 52.4 1.0
O A:CYS276 3.8 41.5 1.0
N5 A:OQ2504 3.8 53.9 1.0
C A:CYS276 3.9 42.8 1.0
CG A:LEU275 4.1 35.5 1.0
CD2 A:LEU275 4.1 37.2 1.0
CD1 A:LEU249 4.1 50.7 1.0
CB A:ASP277 4.2 46.5 1.0
N A:ASP277 4.2 44.3 1.0
CA A:CYS276 4.2 40.7 1.0
C29 A:OQ2504 4.3 57.6 1.0
C3 A:OQ2504 4.4 48.8 1.0
CG A:HIS257 4.4 43.6 1.0
O A:LEU275 4.5 35.6 1.0
C5 A:OQ2504 4.6 44.8 1.0
N A:CYS276 4.6 37.4 1.0
C A:LEU275 4.7 36.2 1.0
CE1 A:HIS257 4.7 45.2 1.0
CA A:ASP277 4.8 46.1 1.0
CB A:LEU275 4.9 34.6 1.0
C4 A:OQ2504 5.0 44.6 1.0

Fluorine binding site 3 out of 6 in 6yg7

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Fluorine binding site 3 out of 6 in the Crystal Structure of MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23


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 MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F504

b:44.6
occ:1.00
 F A:OQ2504 0.0 44.6 1.0
C2 A:OQ2504 1.4 48.5 1.0
F2 A:OQ2504 2.1 46.6 1.0
F1 A:OQ2504 2.2 47.0 1.0
C1 A:OQ2504 2.4 44.2 1.0
C A:OQ2504 3.1 49.9 1.0
C26 A:OQ2504 3.1 52.4 1.0
C6 A:OQ2504 3.5 40.4 1.0
CG2 A:ILE195 3.9 44.7 1.0
CD1 A:LEU249 3.9 50.7 1.0
CD2 A:LEU249 4.0 51.5 1.0
N5 A:OQ2504 4.0 53.9 1.0
C3 A:OQ2504 4.4 48.8 1.0
CG A:LEU249 4.5 51.9 1.0
CG1 A:ILE195 4.5 45.9 1.0
CD1 A:ILE195 4.6 48.7 1.0
CB A:VAL186 4.7 64.9 1.0
C5 A:OQ2504 4.7 44.8 1.0
CB A:ILE195 4.9 45.4 1.0
CG2 A:VAL186 4.9 64.2 1.0
O A:LEU275 5.0 35.6 1.0
C29 A:OQ2504 5.0 57.6 1.0

Fluorine binding site 4 out of 6 in 6yg7

Go back to Fluorine Binding Sites List in 6yg7
Fluorine binding site 4 out of 6 in the Crystal Structure of MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23


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 MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:44.0
occ:1.00
 F2 B:OQ2501 0.0 44.0 1.0
C2 B:OQ2501 1.3 45.0 1.0
F1 B:OQ2501 2.1 45.0 1.0
F B:OQ2501 2.2 45.8 1.0
C1 B:OQ2501 2.4 42.1 1.0
C6 B:OQ2501 2.7 40.8 1.0
O B:LEU275 3.1 33.9 1.0
CA B:CYS276 3.4 36.6 1.0
C B:OQ2501 3.7 45.5 1.0
C B:LEU275 3.7 34.5 1.0
C B:CYS276 3.8 38.9 1.0
CG2 B:ILE195 3.8 42.8 1.0
N B:CYS276 3.9 35.4 1.0
CG1 B:VAL196 4.0 38.2 1.0
C5 B:OQ2501 4.1 36.9 1.0
N B:ASP277 4.1 40.7 1.0
O B:OQ2501 4.2 36.8 1.0
O B:CYS276 4.2 36.5 1.0
C26 B:OQ2501 4.3 47.2 1.0
CB B:CYS276 4.5 38.1 1.0
N B:VAL196 4.6 39.1 1.0
CG B:LEU275 4.6 38.1 1.0
CG1 B:ILE195 4.7 44.5 1.0
CB B:ILE195 4.7 43.4 1.0
C3 B:OQ2501 4.8 43.6 1.0
CB B:LEU275 4.8 35.2 1.0
CG2 B:VAL186 4.9 64.2 1.0
CA B:LEU275 4.9 34.3 1.0
C4 B:OQ2501 4.9 38.5 1.0
N B:OQ2501 4.9 33.9 1.0
C7 B:OQ2501 5.0 33.9 1.0

Fluorine binding site 5 out of 6 in 6yg7

Go back to Fluorine Binding Sites List in 6yg7
Fluorine binding site 5 out of 6 in the Crystal Structure of MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23


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 MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:45.0
occ:1.00
 F1 B:OQ2501 0.0 45.0 1.0
C2 B:OQ2501 1.4 45.0 1.0
F B:OQ2501 2.1 45.8 1.0
F2 B:OQ2501 2.1 44.0 1.0
C1 B:OQ2501 2.4 42.1 1.0
C B:OQ2501 3.1 45.5 1.0
C26 B:OQ2501 3.1 47.2 1.0
CD2 B:HIS257 3.2 42.9 1.0
C6 B:OQ2501 3.4 40.8 1.0
NE2 B:HIS257 3.4 43.9 1.0
O B:CYS276 3.8 36.5 1.0
C B:CYS276 3.9 38.9 1.0
C29 B:OQ2501 4.0 52.3 1.0
N5 B:OQ2501 4.1 49.7 1.0
CG B:LEU275 4.1 38.1 1.0
CB B:ASP277 4.2 43.0 1.0
CD2 B:LEU275 4.2 39.1 1.0
CA B:CYS276 4.2 36.6 1.0
N B:ASP277 4.2 40.7 1.0
CD1 B:LEU249 4.2 48.6 1.0
C3 B:OQ2501 4.3 43.6 1.0
CG B:HIS257 4.5 42.7 1.0
O B:LEU275 4.5 33.9 1.0
C5 B:OQ2501 4.6 36.9 1.0
N B:CYS276 4.6 35.4 1.0
C B:LEU275 4.7 34.5 1.0
CE1 B:HIS257 4.7 41.9 1.0
CA B:ASP277 4.8 42.3 1.0
C27 B:OQ2501 4.9 51.6 1.0
C4 B:OQ2501 5.0 38.5 1.0
CB B:LEU275 5.0 35.2 1.0

Fluorine binding site 6 out of 6 in 6yg7

Go back to Fluorine Binding Sites List in 6yg7
Fluorine binding site 6 out of 6 in the Crystal Structure of MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23


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 MKK7 (MAP2K7) Covalently Bound with Type-II Inhibitor SB1-G-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:45.8
occ:1.00
 F B:OQ2501 0.0 45.8 1.0
C2 B:OQ2501 1.3 45.0 1.0
F1 B:OQ2501 2.1 45.0 1.0
F2 B:OQ2501 2.2 44.0 1.0
C1 B:OQ2501 2.4 42.1 1.0
C26 B:OQ2501 2.9 47.2 1.0
C B:OQ2501 3.0 45.5 1.0
C6 B:OQ2501 3.5 40.8 1.0
CG2 B:ILE195 3.9 42.8 1.0
CD1 B:LEU249 4.1 48.6 1.0
CD2 B:LEU249 4.1 48.3 1.0
C3 B:OQ2501 4.3 43.6 1.0
N5 B:OQ2501 4.4 49.7 1.0
CG1 B:ILE195 4.5 44.5 1.0
CD1 B:ILE195 4.6 47.0 1.0
CB B:VAL186 4.6 61.9 1.0
CG B:LEU249 4.6 48.8 1.0
C5 B:OQ2501 4.7 36.9 1.0
CG2 B:VAL186 4.8 64.2 1.0
CB B:ILE195 4.8 43.4 1.0
C29 B:OQ2501 4.9 52.3 1.0
O B:LEU275 4.9 33.9 1.0
CA B:VAL186 4.9 58.5 1.0
C27 B:OQ2501 5.0 51.6 1.0
C4 B:OQ2501 5.0 38.5 1.0

Reference:

M.Schroder, L.Tan, J.Wang, Y.Liang, N.S.Gray, S.Knapp, A.Chaikuad. Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol V. 27 1285 2020.
ISSN: ESSN 2451-9456
PubMed: 32783966
DOI: 10.1016/J.CHEMBIOL.2020.07.014
Page generated: Fri Aug 2 04:30:21 2024

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