Chlorine in PDB 3qu2: Crystal Structure of Pyrophosphatase From Bacteroides Thetaiotaomicron, A Closed Cap Conformation

Enzymatic activity of Crystal Structure of Pyrophosphatase From Bacteroides Thetaiotaomicron, A Closed Cap Conformation

All present enzymatic activity of Crystal Structure of Pyrophosphatase From Bacteroides Thetaiotaomicron, A Closed Cap Conformation:
3.6.1.1;

Protein crystallography data

The structure of Crystal Structure of Pyrophosphatase From Bacteroides Thetaiotaomicron, A Closed Cap Conformation, PDB code: 3qu2 was solved by Y.Patskovsky, H.Huang, R.Toro, J.A.Gerlt, S.K.Burley, D.Dunaway-Mariano, S.C.Almo, New York Sgx Research Center For Structural Genomics(Nysgxrc), Enzyme Function Initiative (Efi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	20.00 / 1.95
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	137.602, 71.761, 114.525, 90.00, 105.80, 90.00
*R / R_free (%)*	23.2 / 27.5

Other elements in 3qu2:

The structure of Crystal Structure of Pyrophosphatase From Bacteroides Thetaiotaomicron, A Closed Cap Conformation also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Pyrophosphatase From Bacteroides Thetaiotaomicron, A Closed Cap Conformation (pdb code 3qu2). 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 Pyrophosphatase From Bacteroides Thetaiotaomicron, A Closed Cap Conformation, PDB code: 3qu2:

Chlorine binding site 1 out of 1 in 3qu2

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Chlorine Binding Sites List in 3qu2

Chlorine binding site 1 out of 1 in the Crystal Structure of Pyrophosphatase From Bacteroides Thetaiotaomicron, A Closed Cap Conformation

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 Pyrophosphatase From Bacteroides Thetaiotaomicron, A Closed Cap Conformation within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl228 b:32.7 occ:1.00	O	B:HOH487	2.7	23.6	1.0
	NZ	B:LYS147	2.8	29.8	1.0
	N	B:GLY114	3.2	35.2	1.0
	O	B:HOH259	3.2	13.1	1.0
	O	B:HOH263	3.4	10.3	1.0
	OD1	B:ASP11	3.4	28.9	1.0
	O1	B:GOL226	3.6	22.1	1.0
	CE	B:LYS147	3.6	25.7	1.0
	CA	B:THR113	3.8	24.5	1.0
	CD	B:LYS147	3.8	17.2	1.0
	C	B:THR113	4.0	27.8	1.0
	CA	B:GLY48	4.1	12.6	1.0
	OG1	B:THR113	4.1	25.2	1.0
	CA	B:GLY114	4.2	39.9	1.0
	O	B:HOH697	4.2	28.7	1.0
	CG	B:ASP11	4.2	28.5	1.0
	O	B:GLY48	4.2	14.7	1.0
	OD2	B:ASP11	4.3	19.8	1.0
	O	B:VAL112	4.3	25.1	1.0
	CB	B:THR113	4.5	14.6	1.0
	O	B:HOH276	4.6	32.8	1.0
	C	B:GLY48	4.6	20.0	1.0
	N	B:SER115	4.7	48.0	1.0
	C	B:GLY114	4.8	45.8	1.0
	N	B:THR113	4.8	11.3	1.0
	C	B:VAL112	5.0	19.8	1.0
	C1	B:GOL226	5.0	12.0	1.0

Reference:

H.Huang, Y.Patskovsky, R.Toro, J.D.Farelli, C.Pandya, S.C.Almo, K.N.Allen, D.Dunaway-Mariano. Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides Thetaiotaomicron BT2127 Is An Inorganic Pyrophosphatase. Biochemistry V. 50 8937 2011.
ISSN: ISSN 0006-2960
PubMed: 21894910
DOI: 10.1021/BI201181Q

Page generated: Sun Jul 21 03:10:59 2024

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