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

Enzymatic activity of 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;

Protein crystallography data

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 / R_free (%)*	21.2 / 24.9

Other elements in 5lmk:

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

Bromine

(Br)

2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium 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 Magnesium atom.
In total only one binding site of Magnesium was determined in the Structure of Phopsho-CDK2-Cyclin A in Complex with An Atp-Competitive Inhibitor, PDB code: 5lmk:

Magnesium binding site 1 out of 1 in 5lmk

Go back to

Magnesium Binding Sites List in 5lmk

Magnesium binding site 1 out of 1 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 Magnesium with other atoms in the Mg 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
B:Mg502 b:48.6 occ:1.00	O	B:GLN203	2.5	41.6	1.0
	O	B:ILE206	2.7	35.8	1.0
	O	B:MET200	2.8	42.0	1.0
	C	B:GLN203	3.7	41.3	1.0
	C	B:ILE206	3.9	36.2	1.0
	C	B:MET200	4.0	42.5	1.0
	CA	B:GLN203	4.5	40.4	1.0
	CB	B:GLN203	4.5	39.0	1.0
	CG	B:MET200	4.5	38.5	1.0
	CG2	B:THR207	4.5	33.7	1.0
	CA	B:THR207	4.6	34.6	1.0
	N	B:GLN203	4.6	41.0	1.0
	N	B:THR207	4.6	35.1	1.0
	C	B:PRO204	4.7	41.4	1.0
	N	B:PRO204	4.7	41.6	1.0
	O	B:PRO204	4.7	42.0	1.0
	N	B:ILE206	4.7	38.7	1.0
	CA	B:PRO204	4.8	41.6	1.0
	N	B:LYS201	4.9	44.9	1.0
	CA	B:LYS201	4.9	47.4	1.0
	CA	B:ILE206	4.9	36.9	1.0
	CA	B:MET200	4.9	40.2	1.0
	C	B:LYS201	4.9	47.7	1.0
	O	B:LYS201	5.0	50.3	1.0
	O	B:HOH657	5.0	23.2	1.0

Reference:

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

Page generated: Sun Sep 29 20:17:03 2024

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