Chlorine in PDB 3roc: Crystal Structure of Human P38 Alpha Complexed with A Pyrimidinone Compound

Enzymatic activity of Crystal Structure of Human P38 Alpha Complexed with A Pyrimidinone Compound

All present enzymatic activity of Crystal Structure of Human P38 Alpha Complexed with A Pyrimidinone Compound:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of Human P38 Alpha Complexed with A Pyrimidinone Compound, PDB code: 3roc was solved by H.-S.Shieh, L.Xing, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	25.00 / 1.70
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	65.311, 74.609, 77.752, 90.00, 90.00, 90.00
*R / R_free (%)*	23.9 / 27.6

Other elements in 3roc:

The structure of Crystal Structure of Human P38 Alpha Complexed with A Pyrimidinone Compound also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human P38 Alpha Complexed with A Pyrimidinone Compound (pdb code 3roc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human P38 Alpha Complexed with A Pyrimidinone Compound, PDB code: 3roc:

Chlorine binding site 1 out of 1 in 3roc

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Chlorine Binding Sites List in 3roc

Chlorine binding site 1 out of 1 in the Crystal Structure of Human P38 Alpha Complexed with A Pyrimidinone Compound

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 Human P38 Alpha Complexed with A Pyrimidinone Compound within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl401 b:22.2 occ:1.00	CL23	A:29A401	0.0	22.2	1.0
	C10	A:29A401	1.7	21.6	1.0
	C9	A:29A401	2.7	20.4	1.0
	C11	A:29A401	2.8	21.9	1.0
	O8	A:29A401	3.0	22.5	1.0
	O24	A:29A401	3.0	21.5	1.0
	O	A:HIS107	3.1	22.4	1.0
	CG2	A:THR106	3.6	16.4	1.0
	N	A:MET109	3.7	21.8	1.0
	CB	A:ALA51	3.8	21.5	1.0
	N14	A:29A401	3.9	20.5	1.0
	CD1	A:ILE84	4.0	18.4	1.0
	CG	A:MET109	4.0	21.8	1.0
	CA	A:LEU108	4.0	20.6	1.0
	N12	A:29A401	4.0	24.5	1.0
	C	A:HIS107	4.1	22.9	1.0
	O	A:HOH363	4.3	26.8	1.0
	C	A:LEU108	4.3	22.7	1.0
	CB	A:MET109	4.3	21.9	1.0
	C7	A:29A401	4.4	22.2	1.0
	C13	A:29A401	4.5	22.8	1.0
	N	A:LEU108	4.5	21.1	1.0
	CA	A:MET109	4.6	23.4	1.0
	CB	A:THR106	4.9	16.3	1.0
	CD1	A:LEU108	4.9	24.1	1.0
	C1	A:29A401	4.9	20.9	1.0

Reference:

B.Devadas, S.R.Selness, L.Xing, H.M.Madsen, L.D.Marrufo, H.Shieh, D.M.Messing, J.Z.Yang, H.M.Morgan, G.D.Anderson, E.G.Webb, J.Zhang, R.V.Devraj, J.B.Monahan. Substituted N-Aryl-6-Pyrimidinones: A New Class of Potent, Selective, and Orally Active P38 Map Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 21 3856 2011.
ISSN: ISSN 0960-894X
PubMed: 21620699
DOI: 10.1016/J.BMCL.2011.05.006

Page generated: Fri Jul 11 09:55:42 2025

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