Chlorine in PDB 7atu: The LIMK1 Kinase Domain Bound to LIJTF500025

All present enzymatic activity of The LIMK1 Kinase Domain Bound to LIJTF500025:
2.7.11.1;

The structure of The LIMK1 Kinase Domain Bound to LIJTF500025, PDB code: 7atu was solved by S.Mathea, D.Chatterjee, F.Preuss, S.Yamamoto, M.Tawada, I.Nomura, T.Takagi, M.Ahmed, W.Little, S.Mueller-Knapp, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.22 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	85.234, 83.838, 98.029, 90.00, 92.34, 90.00
R / Rfree (%)	24 / 31.6

The binding sites of Chlorine atom in the The LIMK1 Kinase Domain Bound to LIJTF500025 (pdb code 7atu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The LIMK1 Kinase Domain Bound to LIJTF500025, PDB code: 7atu:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The LIMK1 Kinase Domain Bound to LIJTF500025


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The LIMK1 Kinase Domain Bound to LIJTF500025 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:70.5 occ:1.00 CL A:RXN701 0.0 70.5 1.0 C4 A:RXN701 1.7 44.9 1.0 C5 A:RXN701 2.7 42.0 1.0 C3 A:RXN701 2.7 41.4 1.0 CB A:PHE350 3.5 65.2 1.0 CD A:LYS368 3.7 52.2 1.0 C6 A:RXN701 4.0 43.5 1.0 C2 A:RXN701 4.0 42.5 1.0 CB A:ALA353 4.0 47.8 1.0 CB A:LYS347 4.0 68.8 1.0 O A:GLN352 4.1 55.4 1.0 CB A:PHE479 4.2 43.1 1.0 O A:PHE350 4.3 73.5 1.0 CE A:LYS368 4.3 59.6 1.0 NZ A:LYS368 4.3 69.6 1.0 CG A:PHE350 4.3 58.2 1.0 C A:PHE350 4.3 66.8 1.0 O A:PHE479 4.4 48.6 1.0 CG A:PHE479 4.4 44.1 1.0 C1 A:RXN701 4.5 43.2 1.0 CD1 A:PHE479 4.5 43.6 1.0 CA A:PHE350 4.5 66.9 1.0 O A:GLY351 4.6 63.3 1.0 CG A:LYS368 4.6 54.5 1.0 C A:GLN352 4.7 58.0 1.0 CD2 A:PHE350 4.8 60.2 1.0 N A:GLY351 4.8 65.5 1.0 N A:ALA353 4.9 52.2 1.0 C A:GLY351 5.0 62.5 1.0 CB A:LYS368 5.0 47.7 1.0 CA A:PHE479 5.0 44.4 1.0 CA A:ALA353 5.0 47.0 1.0

Chlorine binding site 2 out of 4 in the The LIMK1 Kinase Domain Bound to LIJTF500025


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The LIMK1 Kinase Domain Bound to LIJTF500025 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:83.7 occ:1.00 CL B:RXN701 0.0 83.7 1.0 C4 B:RXN701 1.7 51.2 1.0 C5 B:RXN701 2.7 52.8 1.0 C3 B:RXN701 2.7 50.9 1.0 CB B:ALA353 3.8 46.6 1.0 C6 B:RXN701 4.0 50.0 1.0 C2 B:RXN701 4.0 50.2 1.0 O B:GLN352 4.2 60.3 1.0 CB B:PHE350 4.2 69.0 1.0 CB B:LYS347 4.2 72.9 1.0 O B:GLY351 4.3 77.0 1.0 CB B:PHE479 4.3 45.9 1.0 O B:PHE350 4.4 74.4 1.0 C B:GLN352 4.4 61.3 1.0 NZ B:LYS368 4.4 62.9 1.0 C1 B:RXN701 4.5 45.6 1.0 CG B:PHE479 4.6 47.6 1.0 CD B:LYS368 4.6 59.0 1.0 N B:ALA353 4.6 58.0 1.0 CD1 B:PHE479 4.7 46.9 1.0 CG B:LYS368 4.7 56.0 1.0 C B:PHE350 4.8 70.9 1.0 C B:GLY351 4.8 71.8 1.0 O B:PHE479 4.8 52.3 1.0 CA B:ALA353 4.8 50.4 1.0 CE B:LYS368 4.9 62.0 1.0 O B:LEU345 5.0 71.3 1.0

Chlorine binding site 3 out of 4 in the The LIMK1 Kinase Domain Bound to LIJTF500025


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The LIMK1 Kinase Domain Bound to LIJTF500025 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl701 b:97.1 occ:1.00 CL C:RXN701 0.0 97.1 1.0 C4 C:RXN701 1.7 69.3 1.0 C5 C:RXN701 2.7 65.9 1.0 C3 C:RXN701 2.7 63.0 1.0 CB C:ALA353 3.9 76.9 1.0 C6 C:RXN701 4.0 62.4 1.0 C2 C:RXN701 4.0 66.6 1.0 O C:PHE350 4.1 86.2 1.0 O C:GLY351 4.1 95.1 1.0 CD1 C:PHE479 4.4 65.4 1.0 C1 C:RXN701 4.5 67.8 1.0 CG C:PHE479 4.5 65.2 1.0 CB C:PHE350 4.5 75.8 1.0 CB C:PHE479 4.6 68.5 1.0 O C:PHE479 4.7 63.2 1.0 O C:GLN352 4.8 83.2 1.0 C C:PHE350 4.8 87.3 1.0 C C:GLN352 4.9 84.7 1.0 N C:ALA353 5.0 78.3 1.0 C C:GLY351 5.0 89.6 1.0 CA C:ALA353 5.0 77.2 1.0

Chlorine binding site 4 out of 4 in the The LIMK1 Kinase Domain Bound to LIJTF500025


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The LIMK1 Kinase Domain Bound to LIJTF500025 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl701 b:96.2 occ:1.00 CL D:RXN701 0.0 96.2 1.0 C4 D:RXN701 1.7 72.9 1.0 C5 D:RXN701 2.7 66.7 1.0 C3 D:RXN701 2.7 74.6 1.0 CD1 D:PHE479 3.8 64.9 1.0 CG D:PHE479 4.0 69.9 1.0 C6 D:RXN701 4.0 73.2 1.0 C2 D:RXN701 4.0 69.0 1.0 CB D:PHE479 4.1 67.3 1.0 CE1 D:PHE479 4.4 62.8 1.0 C1 D:RXN701 4.5 70.9 1.0 CD2 D:PHE479 4.7 69.2 1.0 O D:PHE479 4.8 68.1 1.0 CA D:PHE479 4.8 68.9 1.0

S.Mathea, D.Chatterjee, F.Preuss, S.Yamamoto, M.Tawada, I.Nomura, T.Takagi, M.Ahmed, W.Little, S.Mueller-Knapp, S.Knapp. The LIMK1 Kinase Domain Bound to LIJTF500025 To Be Published.