Manganese in PDB 2ayl: 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen

Enzymatic activity of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen

All present enzymatic activity of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen:
1.14.99.1;

Protein crystallography data

The structure of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen, PDB code: 2ayl was solved by K.Gupta, B.S.Selinsky, P.J.Loll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	43.33 / 2.00
*Space group*	I 2 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	98.931, 206.550, 221.553, 90.00, 90.00, 90.00
*R / R_free (%)*	21.8 / 23.7

Other elements in 2ayl:

The structure of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

Manganese Binding Sites:

The binding sites of Manganese atom in the 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen (pdb code 2ayl). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen, PDB code: 2ayl:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in 2ayl

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Manganese Binding Sites List in 2ayl

Manganese binding site 1 out of 2 in the 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen

Mono view

Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mn601 b:32.8 occ:1.00	MN	A:MNH601	0.0	32.8	1.0
	ND	A:MNH601	2.1	37.2	1.0
	NA	A:MNH601	2.2	38.0	1.0
	NC	A:MNH601	2.2	37.0	1.0
	NB	A:MNH601	2.3	37.4	1.0
	NE2	A:HIS388	2.3	29.6	1.0
	CD2	A:HIS388	3.1	28.2	1.0
	C1D	A:MNH601	3.1	36.8	1.0
	C4D	A:MNH601	3.1	37.2	1.0
	C4C	A:MNH601	3.1	37.0	1.0
	C1A	A:MNH601	3.2	38.8	1.0
	CHD	A:MNH601	3.2	36.7	1.0
	C4A	A:MNH601	3.2	38.7	1.0
	CHA	A:MNH601	3.2	37.8	1.0
	C1C	A:MNH601	3.2	37.0	1.0
	CHB	A:MNH601	3.3	38.2	1.0
	C4B	A:MNH601	3.3	37.4	1.0
	C1B	A:MNH601	3.3	37.9	1.0
	CE1	A:HIS388	3.4	29.7	1.0
	CHC	A:MNH601	3.4	36.9	1.0
	O1	A:GOL760	3.4	61.9	1.0
	CG	A:HIS388	4.3	27.7	1.0
	C3D	A:MNH601	4.3	36.6	1.0
	C2A	A:MNH601	4.4	39.5	1.0
	ND1	A:HIS388	4.4	29.2	1.0
	C3C	A:MNH601	4.4	37.1	1.0
	C2D	A:MNH601	4.4	36.7	1.0
	OE1	A:GLN203	4.4	31.3	1.0
	C2C	A:MNH601	4.5	36.9	1.0
	C3A	A:MNH601	4.5	39.2	1.0
	C3B	A:MNH601	4.5	37.5	1.0
	C2B	A:MNH601	4.6	37.7	1.0
	CG1	A:VAL447	4.7	29.1	1.0
	C1	A:GOL760	4.9	62.8	1.0
	CE1	A:HIS207	4.9	29.5	1.0

Manganese binding site 2 out of 2 in 2ayl

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Manganese Binding Sites List in 2ayl

Manganese binding site 2 out of 2 in the 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen

Mono view

Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Mn1601 b:32.4 occ:1.00	MN	B:MNH1601	0.0	32.4	1.0
	NC	B:MNH1601	2.2	36.0	1.0
	ND	B:MNH1601	2.2	36.1	1.0
	NB	B:MNH1601	2.2	36.2	1.0
	NA	B:MNH1601	2.2	37.1	1.0
	NE2	B:HIS1388	2.3	30.5	1.0
	C1D	B:MNH1601	3.2	36.2	1.0
	C4C	B:MNH1601	3.2	36.3	1.0
	C4D	B:MNH1601	3.2	36.6	1.0
	CD2	B:HIS1388	3.2	29.2	1.0
	C1C	B:MNH1601	3.2	36.5	1.0
	CHD	B:MNH1601	3.2	36.0	1.0
	C4A	B:MNH1601	3.2	37.9	1.0
	C1A	B:MNH1601	3.2	38.0	1.0
	C4B	B:MNH1601	3.2	36.3	1.0
	CE1	B:HIS1388	3.3	29.9	1.0
	C1B	B:MNH1601	3.3	36.6	1.0
	CHA	B:MNH1601	3.3	37.1	1.0
	CHB	B:MNH1601	3.3	37.0	1.0
	CHC	B:MNH1601	3.3	36.3	1.0
	O1	B:GOL1760	3.4	66.7	1.0
	CG	B:HIS1388	4.3	28.6	1.0
	ND1	B:HIS1388	4.3	29.1	1.0
	OE1	B:GLN1203	4.3	31.7	1.0
	C3D	B:MNH1601	4.4	35.8	1.0
	C3C	B:MNH1601	4.4	36.5	1.0
	C2A	B:MNH1601	4.4	38.8	1.0
	C2D	B:MNH1601	4.4	35.8	1.0
	C2C	B:MNH1601	4.4	36.5	1.0
	C3B	B:MNH1601	4.5	36.4	1.0
	C3A	B:MNH1601	4.5	38.4	1.0
	C2B	B:MNH1601	4.6	36.6	1.0
	CG1	B:VAL1447	4.8	31.4	1.0
	C1	B:GOL1760	4.8	67.9	1.0
	CE1	B:HIS1207	4.9	30.9	1.0
	CD	B:GLN1203	5.0	30.0	1.0

Reference:

K.Gupta, B.S.Selinsky, P.J.Loll. 2.0 Angstroms Structure of Prostaglandin H2 Synthase-1 Reconstituted with A Manganese Porphyrin Cofactor. Acta Crystallogr.,Sect.D V. 62 151 2006.
ISSN: ISSN 0907-4449
PubMed: 16421446
DOI: 10.1107/S0907444905036309

Page generated: Sat Oct 5 13:32:15 2024

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