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Chlorine in PDB 6zgc: Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with the Compound Saracatinib (AZD0530)

Enzymatic activity of Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with the Compound Saracatinib (AZD0530)

All present enzymatic activity of Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with the Compound Saracatinib (AZD0530):
2.7.11.30;

Protein crystallography data

The structure of Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with the Compound Saracatinib (AZD0530), PDB code: 6zgc was solved by E.P.Williams, S.Galan Bartual, 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) 44.23 / 2.67
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 84.620, 101.690, 180.126, 90.00, 95.26, 90.00
R / Rfree (%) 21.2 / 26

Other elements in 6zgc:

The structure of Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with the Compound Saracatinib (AZD0530) also contains other interesting chemical elements:

Potassium (K) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with the Compound Saracatinib (AZD0530) (pdb code 6zgc). 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 the Compound Saracatinib (AZD0530), PDB code: 6zgc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6zgc

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Chlorine binding site 1 out of 4 in the Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with the Compound Saracatinib (AZD0530)


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 the Compound Saracatinib (AZD0530) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:52.9
occ:1.00
 CL3 A:H8H501 0.0 52.9 1.0
C30 A:H8H501 1.7 43.6 1.0
C29 A:H8H501 2.7 42.0 1.0
C22 A:H8H501 2.7 37.7 1.0
N21 A:H8H501 3.0 38.9 1.0
CB A:ALA353 3.5 38.2 1.0
C28 A:H8H501 4.0 38.9 1.0
C14 A:H8H501 4.0 51.8 1.0
C23 A:H8H501 4.0 42.2 1.0
O12 A:H8H501 4.0 50.2 1.0
C20 A:H8H501 4.1 46.5 1.0
C13 A:H8H501 4.5 53.6 1.0
CD1 A:LEU343 4.5 40.8 1.0
C27 A:H8H501 4.5 44.3 1.0
OD1 A:ASN341 4.5 55.5 1.0
C18 A:H8H501 4.6 52.3 1.0
O A:LYS340 4.6 43.4 1.0
N32 A:H8H501 4.7 40.1 1.0
CG A:LEU343 4.8 40.6 1.0
CA A:ALA353 4.9 51.4 1.0
C15 A:H8H501 4.9 55.7 1.0
CD2 A:LEU343 4.9 37.2 1.0
C19 A:H8H501 4.9 44.6 1.0
C11 A:H8H501 4.9 45.0 1.0
O16 A:H8H501 4.9 67.9 1.0
CD2 A:LEU263 4.9 37.6 1.0
CA A:ASN341 5.0 40.9 1.0
N A:ASP354 5.0 50.4 1.0

Chlorine binding site 2 out of 4 in 6zgc

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Chlorine binding site 2 out of 4 in the Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with the Compound Saracatinib (AZD0530)


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 the Compound Saracatinib (AZD0530) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:55.5
occ:1.00
 CL3 B:H8H501 0.0 55.5 1.0
C30 B:H8H501 1.7 55.8 1.0
C22 B:H8H501 2.7 54.7 1.0
C29 B:H8H501 2.7 54.6 1.0
N21 B:H8H501 3.0 53.3 1.0
CB B:ALA353 3.6 49.9 1.0
C14 B:H8H501 4.0 61.6 1.0
C28 B:H8H501 4.0 47.4 1.0
C23 B:H8H501 4.0 51.6 1.0
C20 B:H8H501 4.0 51.3 1.0
O12 B:H8H501 4.1 59.7 1.0
O B:LYS340 4.5 45.8 1.0
C27 B:H8H501 4.5 53.4 1.0
C13 B:H8H501 4.5 62.1 1.0
CD1 B:LEU343 4.5 52.3 1.0
OD1 B:ASN341 4.5 57.7 1.0
N32 B:H8H501 4.7 53.9 1.0
C18 B:H8H501 4.8 60.8 1.0
CG B:LEU343 4.9 54.6 1.0
CA B:ASN341 4.9 53.7 1.0
C19 B:H8H501 4.9 48.4 1.0
CA B:ALA353 4.9 56.0 1.0
C15 B:H8H501 4.9 56.2 1.0
CB B:ASP354 4.9 65.8 1.0
C11 B:H8H501 5.0 53.4 1.0

Chlorine binding site 3 out of 4 in 6zgc

Go back to Chlorine Binding Sites List in 6zgc
Chlorine binding site 3 out of 4 in the Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with the Compound Saracatinib (AZD0530)


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 the Compound Saracatinib (AZD0530) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl501

b:58.8
occ:1.00
 CL3 C:H8H501 0.0 58.8 1.0
C30 C:H8H501 1.7 53.4 1.0
C29 C:H8H501 2.7 49.2 1.0
C22 C:H8H501 2.7 52.9 1.0
N21 C:H8H501 3.0 54.1 1.0
CB C:ALA353 3.4 49.8 1.0
C15 C:H8H501 3.6 66.1 1.0
C14 C:H8H501 3.9 57.9 1.0
C28 C:H8H501 4.0 44.5 1.0
C23 C:H8H501 4.0 52.7 1.0
C20 C:H8H501 4.0 57.6 1.0
O12 C:H8H501 4.3 58.7 1.0
CD1 C:LEU343 4.4 50.2 1.0
CD2 C:LEU343 4.4 54.2 1.0
C27 C:H8H501 4.5 53.7 1.0
CG C:LEU343 4.5 53.8 1.0
C13 C:H8H501 4.6 63.3 1.0
N32 C:H8H501 4.6 64.6 1.0
OD1 C:ASN341 4.7 73.0 1.0
O C:LYS340 4.7 46.7 1.0
O16 C:H8H501 4.8 73.9 1.0
CA C:ALA353 4.8 50.3 1.0
CD2 C:LEU263 4.9 47.4 1.0
C19 C:H8H501 4.9 54.6 1.0
CA C:ASN341 5.0 52.7 1.0

Chlorine binding site 4 out of 4 in 6zgc

Go back to Chlorine Binding Sites List in 6zgc
Chlorine binding site 4 out of 4 in the Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with the Compound Saracatinib (AZD0530)


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 the Compound Saracatinib (AZD0530) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl501

b:58.7
occ:1.00
 CL3 D:H8H501 0.0 58.7 1.0
C30 D:H8H501 1.7 46.6 1.0
C22 D:H8H501 2.7 49.1 1.0
C29 D:H8H501 2.7 46.5 1.0
N21 D:H8H501 2.9 40.9 1.0
CB D:ALA353 3.5 55.0 1.0
C28 D:H8H501 4.0 46.8 1.0
O12 D:H8H501 4.0 46.5 1.0
C14 D:H8H501 4.0 49.6 1.0
C23 D:H8H501 4.0 49.2 1.0
C20 D:H8H501 4.0 41.4 1.0
C13 D:H8H501 4.3 47.4 1.0
C18 D:H8H501 4.3 44.7 1.0
CD1 D:LEU343 4.5 44.7 1.0
C27 D:H8H501 4.5 48.8 1.0
OD1 D:ASN341 4.6 56.3 1.0
CB D:ASP354 4.7 55.7 1.0
N D:ASP354 4.7 57.5 1.0
N32 D:H8H501 4.7 37.9 1.0
C D:ALA353 4.7 62.6 1.0
CA D:ALA353 4.8 55.1 1.0
CG D:LEU343 4.8 49.1 1.0
C11 D:H8H501 4.8 43.8 1.0
C19 D:H8H501 4.8 42.3 1.0
CD2 D:LEU263 4.9 46.5 1.0
O D:LYS340 4.9 40.1 1.0
CD2 D:LEU343 4.9 46.8 1.0
CA D:ASP354 4.9 55.9 1.0

Reference:

E.P.Williams, S.Galan Bartual, N.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, A.N.Bullock. Crystal Structure of the ACVR1 (ALK2) Kinase in Complex with the Compound Saracatinib (AZD0530) To Be Published.
Page generated: Mon Jul 29 18:03:36 2024

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