Chlorine in PDB 3hmp: Crystal Structure of Human MPS1 Catalytic Domain in Complex with A Quinazolin Ligand Compound 4

Enzymatic activity of Crystal Structure of Human MPS1 Catalytic Domain in Complex with A Quinazolin Ligand Compound 4

All present enzymatic activity of Crystal Structure of Human MPS1 Catalytic Domain in Complex with A Quinazolin Ligand Compound 4:
2.7.12.1;

Protein crystallography data

The structure of Crystal Structure of Human MPS1 Catalytic Domain in Complex with A Quinazolin Ligand Compound 4, PDB code: 3hmp was solved by M.L.H.Chu, L.M.G.Chavas, D.H.Williams, L.Tabernero, P.A.Eyers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	60.15 / 2.30
*Space group*	I 2 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	71.370, 103.930, 111.730, 90.00, 90.00, 90.00
*R / R_free (%)*	21 / 24.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human MPS1 Catalytic Domain in Complex with A Quinazolin Ligand Compound 4 (pdb code 3hmp). 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 MPS1 Catalytic Domain in Complex with A Quinazolin Ligand Compound 4, PDB code: 3hmp:

Chlorine binding site 1 out of 1 in 3hmp

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Chlorine Binding Sites List in 3hmp

Chlorine binding site 1 out of 1 in the Crystal Structure of Human MPS1 Catalytic Domain in Complex with A Quinazolin Ligand Compound 4

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 MPS1 Catalytic Domain in Complex with A Quinazolin Ligand Compound 4 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl1 b:46.2 occ:1.00	CLAA	A:CX41	0.0	46.2	1.0
	CAL	A:CX41	1.7	46.2	1.0
	CAE	A:CX41	2.7	46.3	1.0
	CAB	A:CX41	2.7	46.2	1.0
	C14	A:7PE1153	3.6	42.7	1.0
	C15	A:7PE1153	3.7	43.4	1.0
	SD	A:MET602	3.8	30.9	1.0
	CD1	A:ILE586	3.9	31.2	1.0
	CG2	A:ILE663	4.0	33.4	1.0
	C4	A:CX41	4.0	46.5	1.0
	CAD	A:CX41	4.0	45.7	1.0
	CE	A:MET602	4.1	30.8	1.0
	C5	A:CX41	4.5	46.5	1.0
	CG1	A:VAL539	4.5	43.3	1.0
	O16	A:7PE1153	4.5	44.6	1.0
	CB	A:MET602	4.7	31.2	1.0
	CB	A:ALA551	4.8	31.9	1.0
	CG	A:MET602	4.9	31.2	1.0
	CG2	A:VAL539	4.9	43.2	1.0
	O13	A:7PE1153	5.0	43.4	1.0
	C17	A:7PE1153	5.0	46.0	1.0

Reference:

M.L.Chu, Z.Lang, L.M.Chavas, J.Neres, O.S.Fedorova, L.Tabernero, M.Cherry, D.H.Williams, K.T.Douglas, P.A.Eyers. Biophysical and X-Ray Crystallographic Analysis of MPS1 Kinase Inhibitor Complexes. Biochemistry V. 49 1689 2010.
ISSN: ISSN 0006-2960
PubMed: 20099905
DOI: 10.1021/BI901970C

Page generated: Sat Jul 20 20:58:50 2024

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