Chlorine in PDB 5oy6: Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36.

All present enzymatic activity of Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36.:
2.7.11.30;

The structure of Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36., PDB code: 5oy6 was solved by E.P.Williams, D.M.Pinkas, T.Krojer, K.Kupinska, P.Mahajan, N.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, A.N.Bullock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.90 / 2.56
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	84.260, 103.530, 84.840, 90.00, 116.52, 90.00
R / Rfree (%)	21.1 / 24.3

The binding sites of Chlorine atom in the Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36. (pdb code 5oy6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36., PDB code: 5oy6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:63.1 occ:1.00 CL1 A:B4E501 0.0 63.1 1.0 C02 A:B4E501 1.8 61.3 1.0 C07 A:B4E501 2.7 60.2 1.0 C03 A:B4E501 2.8 61.5 1.0 CG2 A:THR283 3.4 54.7 1.0 CD2 A:LEU281 3.6 50.2 1.0 CD2 A:LEU263 3.7 48.2 1.0 CB A:LYS235 3.7 60.4 1.0 C06 A:B4E501 4.0 61.1 1.0 C04 A:B4E501 4.1 63.3 1.0 OG1 A:THR283 4.1 55.8 1.0 CG A:LEU281 4.1 49.9 1.0 CD A:LYS235 4.1 66.6 1.0 CB A:THR283 4.4 56.6 1.0 CB A:LEU281 4.5 48.9 1.0 C05 A:B4E501 4.5 62.3 1.0 CG A:LYS235 4.6 63.2 1.0 O A:LEU281 4.6 57.9 1.0 N A:LYS235 4.7 57.5 1.0 CA A:LYS235 4.8 57.1 1.0 CG A:LEU263 5.0 49.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:68.8 occ:1.00 CL1 B:B4E501 0.0 68.8 1.0 C02 B:B4E501 1.7 66.8 1.0 C07 B:B4E501 2.7 65.2 1.0 C03 B:B4E501 2.8 67.2 1.0 CD2 B:LEU263 3.7 54.0 1.0 CG2 B:THR283 3.7 67.1 1.0 CB B:LYS235 3.8 61.4 1.0 OG1 B:THR283 3.9 65.1 1.0 C06 B:B4E501 4.0 63.8 1.0 CD B:LYS235 4.0 68.6 1.0 C04 B:B4E501 4.0 68.3 1.0 CD2 B:LEU281 4.1 54.5 1.0 CB B:THR283 4.4 65.2 1.0 CG B:LEU281 4.5 53.0 1.0 C05 B:B4E501 4.5 66.1 1.0 CG B:LYS235 4.6 65.6 1.0 O B:LEU281 4.7 54.8 1.0 CB B:LEU281 4.8 51.8 1.0 N B:LYS235 4.8 58.5 1.0 CA B:LYS235 4.9 59.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:78.3 occ:1.00 CL1 C:B4E501 0.0 78.3 1.0 C02 C:B4E501 1.7 76.0 1.0 C03 C:B4E501 2.7 74.7 1.0 C07 C:B4E501 2.7 75.1 1.0 CG2 C:THR283 3.6 88.9 1.0 CD2 C:LEU281 3.7 80.4 1.0 CD2 C:LEU263 3.7 78.7 1.0 CB C:LYS235 4.0 82.0 1.0 C04 C:B4E501 4.0 75.0 1.0 C06 C:B4E501 4.0 75.2 1.0 CD C:LYS235 4.1 80.2 1.0 OG1 C:THR283 4.2 90.5 1.0 CG C:LEU281 4.2 83.9 1.0 C05 C:B4E501 4.5 75.3 1.0 CB C:THR283 4.5 91.0 1.0 CB C:LEU281 4.6 86.4 1.0 O C:LEU281 4.6 92.1 1.0 CG C:LYS235 4.6 81.3 1.0 OE2 C:GLU248 4.8 97.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with Cyclical Inhibitor OD36. within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:82.8 occ:1.00 CL1 D:B4E501 0.0 82.8 1.0 C02 D:B4E501 1.7 81.2 1.0 C07 D:B4E501 2.7 80.5 1.0 C03 D:B4E501 2.7 80.5 1.0 CG2 D:THR283 3.5 94.9 1.0 CD2 D:LEU263 3.6 82.2 1.0 CB D:LYS235 3.7 92.7 1.0 C06 D:B4E501 4.0 80.0 1.0 OG1 D:THR283 4.0 95.5 1.0 C04 D:B4E501 4.0 80.8 1.0 CB D:THR283 4.3 95.9 1.0 CG D:LYS235 4.4 90.6 1.0 C05 D:B4E501 4.5 80.8 1.0 CB D:LEU281 4.7 90.9 1.0 OE1 D:GLU248 4.8 87.2 1.0 O D:LEU281 4.8 95.2 1.0 CG D:LEU263 4.8 83.7 1.0 CA D:LYS235 4.9 95.7 1.0 N D:LYS235 5.0 99.4 1.0

G.Sanchez-Duffhues, V.Orlova, P.Benderitter, E.P.Williams, A.Garcia De Vinuesa, J.Caradec, M.Van Wijhe, H.De Boer, M.J.Goumans, M.Eeckhoff, A.Morales Piga, J.Bachiller, P.Koolwijk, A.Bullock, J.Hoflack, P.Ten Dijke. Establishment and Characterization of Endothelial Colony Forming Cells As A Surrogate Model For Fibrodysplasia Ossificans Progressiva To Be Published.