Bromine in PDB 5lmk: Structure of Phopsho-CDK2-Cyclin A in Complex with An Atp-Competitive Inhibitor

All present enzymatic activity of Structure of Phopsho-CDK2-Cyclin A in Complex with An Atp-Competitive Inhibitor:
2.7.11.22;

The structure of Structure of Phopsho-CDK2-Cyclin A in Complex with An Atp-Competitive Inhibitor, PDB code: 5lmk was solved by A.Echalier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	99.94 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.466, 134.395, 149.481, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 24.9

The structure of Structure of Phopsho-CDK2-Cyclin A in Complex with An Atp-Competitive Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Bromine atom in the Structure of Phopsho-CDK2-Cyclin A in Complex with An Atp-Competitive Inhibitor (pdb code 5lmk). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of Phopsho-CDK2-Cyclin A in Complex with An Atp-Competitive Inhibitor, PDB code: 5lmk:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of Phopsho-CDK2-Cyclin A in Complex with An Atp-Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Phopsho-CDK2-Cyclin A in Complex with An Atp-Competitive Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:25.8 occ:1.00 BR1 A:6ZK301 0.0 25.8 1.0 C9 A:6ZK301 2.0 27.9 1.0 C8 A:6ZK301 3.0 27.7 1.0 C5 A:6ZK301 3.1 29.2 1.0 O A:HOH410 3.5 20.7 1.0 N4 A:6ZK301 3.6 30.1 1.0 CG A:PHE80 3.7 21.5 1.0 CD2 A:PHE80 3.7 20.9 1.0 CB A:PHE80 3.8 22.1 1.0 O A:HOH453 3.9 21.2 1.0 CB A:ALA31 4.0 26.9 1.0 N6 A:6ZK301 4.1 29.2 1.0 N7 A:6ZK301 4.2 28.3 1.0 CD1 A:PHE80 4.2 21.5 1.0 CG1 A:VAL18 4.3 30.3 1.0 CE2 A:PHE80 4.3 20.6 1.0 CG2 A:VAL64 4.6 24.2 1.0 O A:HOH431 4.7 25.5 1.0 CD1 A:LEU134 4.7 22.4 1.0 CE1 A:PHE80 4.8 21.1 1.0 O A:GLU81 4.8 23.2 1.0 CZ A:PHE80 4.8 21.0 1.0 CG2 A:VAL18 4.9 31.1 1.0 C3 A:6ZK301 5.0 32.2 1.0

Bromine binding site 2 out of 2 in the Structure of Phopsho-CDK2-Cyclin A in Complex with An Atp-Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Phopsho-CDK2-Cyclin A in Complex with An Atp-Competitive Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Br301 b:32.2 occ:1.00 BR1 C:6ZK301 0.0 32.2 1.0 C9 C:6ZK301 2.0 38.3 1.0 C8 C:6ZK301 3.0 38.5 1.0 C5 C:6ZK301 3.1 40.7 1.0 N4 C:6ZK301 3.6 43.3 1.0 CD2 C:PHE80 3.7 25.4 1.0 O C:HOH425 3.7 27.1 1.0 CG C:PHE80 3.7 25.7 1.0 CB C:PHE80 3.8 26.1 1.0 O C:HOH410 3.9 35.0 1.0 CB C:ALA31 4.0 30.0 1.0 N6 C:6ZK301 4.1 41.5 1.0 N7 C:6ZK301 4.1 40.2 1.0 CG1 C:VAL18 4.2 35.2 1.0 CE2 C:PHE80 4.3 25.5 1.0 CD1 C:PHE80 4.4 25.8 1.0 CD1 C:LEU134 4.7 35.4 1.0 CG2 C:VAL64 4.7 32.2 1.0 O C:HOH413 4.7 31.1 1.0 CG2 C:VAL18 4.7 33.7 1.0 O C:GLU81 4.9 29.6 1.0 C3 C:6ZK301 4.9 45.8 1.0 CZ C:PHE80 4.9 25.4 1.0 CE1 C:PHE80 4.9 25.8 1.0 O C:ALA31 5.0 31.1 1.0

M.Hylsova, B.Carbain, J.Fanfrlik, L.Musilova, S.Haldar, C.Kopruluoglu, H.Ajani, P.S.Brahmkshatriya, R.Jorda, V.Krystof, P.Hobza, A.Echalier, K.Paruch, M.Lepsik. Explicit Treatment of Active-Site Waters Enhances Quantum Mechanical/Implicit Solvent Scoring: Inhibition of CDK2 By New Pyrazolo[1,5-A]Pyrimidines. Eur J Med Chem V. 126 1118 2016.
ISSN: ISSN 1768-3254
PubMed: 28039837
DOI: 10.1016/J.EJMECH.2016.12.023