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Chlorine in PDB 4asx: Crystal Structure of Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C

Enzymatic activity of Crystal Structure of Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C

All present enzymatic activity of Crystal Structure of Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C:
2.7.11.30;

Protein crystallography data

The structure of Crystal Structure of Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C, PDB code: 4asx was solved by E.Williams, A.Chaikuad, P.Canning, G.Kochan, P.Mahajan, C.D.O.Cooper, A.Beltrami, T.Krojer, B.Pohl, F.Bracher, C.H.Arrowsmith, A.M.Edwards, C.Bountra, F.Von Delft, A.Bullock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.99 / 2.05
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 110.426, 110.426, 208.848, 90.00, 90.00, 120.00
R / Rfree (%) 18.7 / 22.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C (pdb code 4asx). 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 Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C, PDB code: 4asx:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4asx

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Chlorine binding site 1 out of 4 in the Crystal Structure of Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C


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 Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1487

b:28.4
occ:1.00
 CL1 A:6OJ1487 0.0 28.4 1.0
C13 A:6OJ1487 1.7 25.4 1.0
C12 A:6OJ1487 2.7 24.0 1.0
C14 A:6OJ1487 2.7 23.7 1.0
C01 A:6OJ1487 3.1 28.6 1.0
CL2 A:6OJ1487 3.1 25.4 1.0
N02 A:6OJ1487 3.3 27.4 1.0
O A:ALA268 3.3 16.0 1.0
CB A:ALA217 3.4 18.0 1.0
CD1 A:LEU329 3.6 15.9 1.0
C09 A:6OJ1487 4.0 23.2 1.0
OG1 A:THR267 4.0 15.0 1.0
C11 A:6OJ1487 4.1 23.9 1.0
CA A:PHE269 4.1 19.4 1.0
C A:ALA268 4.4 17.1 1.0
N A:HIS270 4.4 19.4 1.0
CD1 A:LEU247 4.5 13.8 1.0
CG1 A:VAL206 4.5 22.6 1.0
CD2 A:LEU247 4.5 14.1 1.0
C03 A:6OJ1487 4.6 24.2 1.0
C10 A:6OJ1487 4.6 23.9 1.0
CD1 A:PHE269 4.6 23.3 1.0
N A:PHE269 4.7 18.3 1.0
C A:PHE269 4.8 19.9 1.0
CA A:ALA217 4.9 18.5 1.0
C08 A:6OJ1487 5.0 24.1 1.0

Chlorine binding site 2 out of 4 in 4asx

Go back to Chlorine Binding Sites List in 4asx
Chlorine binding site 2 out of 4 in the Crystal Structure of Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C


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 Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1487

b:25.4
occ:1.00
 CL2 A:6OJ1487 0.0 25.4 1.0
C12 A:6OJ1487 1.7 24.0 1.0
C11 A:6OJ1487 2.7 23.9 1.0
C13 A:6OJ1487 2.7 25.4 1.0
O A:HIS270 3.0 18.8 1.0
CL1 A:6OJ1487 3.1 28.4 1.0
N A:HIS270 3.6 19.4 1.0
CE1 A:PHE269 3.7 23.2 1.0
CD1 A:PHE269 3.8 23.3 1.0
C A:HIS270 3.9 20.7 1.0
CA A:GLY273 3.9 19.8 1.0
C10 A:6OJ1487 4.0 23.9 1.0
C14 A:6OJ1487 4.0 23.7 1.0
CE A:LYS198 4.0 27.0 1.0
CA A:HIS270 4.2 20.2 1.0
CG A:LYS198 4.2 28.8 1.0
CZ A:PHE269 4.3 23.0 1.0
N A:GLY273 4.4 20.8 1.0
C09 A:6OJ1487 4.4 23.2 1.0
CB A:HIS270 4.5 19.2 1.0
CG A:PHE269 4.5 22.4 1.0
CD1 A:LEU329 4.6 15.9 1.0
C A:PHE269 4.6 19.9 1.0
CD A:LYS198 4.7 28.4 1.0
CA A:PHE269 4.7 19.4 1.0
C A:GLY273 4.9 19.3 1.0
CE2 A:PHE269 4.9 24.3 1.0
CD2 A:PHE269 5.0 23.9 1.0

Chlorine binding site 3 out of 4 in 4asx

Go back to Chlorine Binding Sites List in 4asx
Chlorine binding site 3 out of 4 in the Crystal Structure of Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C


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 Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1487

b:41.7
occ:1.00
 CL1 B:6OJ1487 0.0 41.7 1.0
C13 B:6OJ1487 1.7 33.1 1.0
C14 B:6OJ1487 2.7 32.8 1.0
C12 B:6OJ1487 2.7 32.8 1.0
C01 B:6OJ1487 3.1 34.7 1.0
N02 B:6OJ1487 3.2 35.2 1.0
CL2 B:6OJ1487 3.2 36.5 1.0
O B:ALA268 3.4 16.9 1.0
CB B:ALA217 3.4 17.1 1.0
CD1 B:LEU329 3.6 19.9 1.0
C09 B:6OJ1487 4.0 32.2 1.0
C11 B:6OJ1487 4.1 32.0 1.0
OG1 B:THR267 4.1 16.1 1.0
CA B:PHE269 4.2 19.5 1.0
CD2 B:LEU247 4.4 16.7 1.0
C B:ALA268 4.5 17.5 1.0
N B:HIS270 4.5 21.0 1.0
C03 B:6OJ1487 4.5 32.4 1.0
CD1 B:PHE269 4.5 22.3 1.0
C10 B:6OJ1487 4.5 31.2 1.0
CG1 B:VAL206 4.6 22.2 1.0
CD1 B:LEU247 4.6 15.3 1.0
N B:PHE269 4.8 18.8 1.0
C B:PHE269 4.9 20.5 1.0
CA B:ALA217 4.9 17.9 1.0
C08 B:6OJ1487 4.9 32.9 1.0
CG B:LEU329 5.0 20.1 1.0

Chlorine binding site 4 out of 4 in 4asx

Go back to Chlorine Binding Sites List in 4asx
Chlorine binding site 4 out of 4 in the Crystal Structure of Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C


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 Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with Dihydro-Bauerine C within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1487

b:36.5
occ:1.00
 CL2 B:6OJ1487 0.0 36.5 1.0
C12 B:6OJ1487 1.7 32.8 1.0
C11 B:6OJ1487 2.6 32.0 1.0
C13 B:6OJ1487 2.7 33.1 1.0
O B:HIS270 3.0 22.9 1.0
CL1 B:6OJ1487 3.2 41.7 1.0
CE1 B:PHE269 3.6 23.2 1.0
N B:HIS270 3.7 21.0 1.0
CD1 B:PHE269 3.7 22.3 1.0
C B:HIS270 3.9 24.2 1.0
CE B:LYS198 3.9 40.0 1.0
C10 B:6OJ1487 3.9 31.2 1.0
CA B:GLY273 3.9 27.2 1.0
C14 B:6OJ1487 4.0 32.8 1.0
CG B:LYS198 4.1 37.1 1.0
CA B:HIS270 4.2 22.4 1.0
CZ B:PHE269 4.3 23.5 1.0
N B:GLY273 4.4 27.6 1.0
C09 B:6OJ1487 4.4 32.2 1.0
CB B:HIS270 4.5 21.4 1.0
CG B:PHE269 4.5 22.1 1.0
CD B:LYS198 4.5 39.7 1.0
CD1 B:LEU329 4.6 19.9 1.0
C B:PHE269 4.7 20.5 1.0
CA B:PHE269 4.8 19.5 1.0
NZ B:LYS198 4.8 39.6 1.0
C B:GLY273 4.9 25.3 1.0
CD2 B:LEU329 4.9 20.2 1.0

Reference:

E.Williams, A.Chaikuad, P.Canning, P.Mahajan, C.D.O.Cooper, A.Beltrami, T.Krojer, K.Huber, F.Bracher, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, A.Bullock. Crystal Structure of Activin Receptor Type-Iia (ACVR2A) Kinase Domain in Complex with A Beta- Carboline Inhibitor To Be Published.
Page generated: Sat Dec 12 10:24:31 2020

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