Chlorine in PDB 4kz5: Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 5 (N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]Carbonyl}Glycine)

Enzymatic activity of Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 5 (N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]Carbonyl}Glycine)

All present enzymatic activity of Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 5 (N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]Carbonyl}Glycine):
3.5.2.6;

Protein crystallography data

The structure of Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 5 (N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]Carbonyl}Glycine), PDB code: 4kz5 was solved by O.Eidam, S.Barelier, I.Fish, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	45.45 / 1.35
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	118.080, 76.860, 97.710, 90.00, 116.26, 90.00
*R / R_free (%)*	13.5 / 15.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 5 (N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]Carbonyl}Glycine) (pdb code 4kz5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 5 (N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]Carbonyl}Glycine), PDB code: 4kz5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4kz5

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Chlorine Binding Sites List in 4kz5

Chlorine binding site 1 out of 2 in the Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 5 (N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]Carbonyl}Glycine)

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 Ampc Beta-Lactamase in Complex with Fragment 5 (N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]Carbonyl}Glycine) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl401 b:36.2 occ:0.70	CL1	A:1U3401	0.0	36.2	0.7
	C12	A:1U3401	1.7	33.0	0.7
	C07	A:1U3401	2.7	30.6	0.7
	C11	A:1U3401	2.7	31.9	0.7
	C04	A:1U3401	2.9	31.0	0.7
	C03	A:1U3401	3.4	31.6	0.7
	O	A:HOH735	3.4	31.6	1.0
	N05	A:1U3401	3.5	32.9	0.7
	CG	A:GLN120	3.6	21.1	1.0
	ND2	A:ASN152	3.7	21.1	1.0
	C14	A:1U3401	3.8	30.4	0.7
	NE2	A:GLN120	3.9	25.5	1.0
	C08	A:1U3401	4.0	27.6	0.7
	C10	A:1U3401	4.0	30.4	0.7
	N16	A:1U3401	4.0	26.9	0.7
	C02	A:1U3401	4.2	35.2	0.7
	CD2	A:LEU119	4.2	21.5	1.0
	CD	A:GLN120	4.2	23.9	1.0
	O06	A:1U3401	4.2	35.5	0.7
	CG	A:LEU119	4.3	19.0	1.0
	O15	A:1U3401	4.5	33.9	0.7
	C09	A:1U3401	4.5	28.3	0.7
	O19	A:1U3401	4.6	33.8	0.7
	CD1	A:LEU119	4.8	19.7	1.0
	CG	A:ASN152	4.9	13.2	1.0
	CB	A:GLN120	4.9	17.1	1.0

Chlorine binding site 2 out of 2 in 4kz5

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Chlorine Binding Sites List in 4kz5

Chlorine binding site 2 out of 2 in the Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 5 (N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]Carbonyl}Glycine)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 5 (N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]Carbonyl}Glycine) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl401 b:37.4 occ:0.96	CL1	B:1U3401	0.0	37.4	1.0
	C12	B:1U3401	1.7	31.5	1.0
	C07	B:1U3401	2.7	26.6	1.0
	C11	B:1U3401	2.7	29.2	1.0
	C04	B:1U3401	2.8	27.6	1.0
	CG	B:GLN120	3.4	24.6	1.0
	C03	B:1U3401	3.4	30.3	1.0
	N05	B:1U3401	3.4	29.9	1.0
	CD	B:GLN120	3.5	29.2	1.0
	ND2	B:ASN152	3.8	19.2	1.0
	NE2	B:GLN120	3.8	29.9	1.0
	C14	B:1U3401	3.8	30.8	1.0
	C08	B:1U3401	4.0	26.8	1.0
	OE1	B:GLN120	4.0	29.5	1.0
	C10	B:1U3401	4.0	28.5	1.0
	N16	B:1U3401	4.1	29.1	1.0
	C02	B:1U3401	4.1	34.3	1.0
	O06	B:1U3401	4.2	33.9	1.0
	O20	B:1U3401	4.4	36.6	1.0
	C09	B:1U3401	4.5	28.1	1.0
	CD2	B:LEU119	4.6	19.6	1.0
	CG	B:LEU119	4.6	16.7	1.0
	O15	B:1U3401	4.6	35.8	1.0
	CB	B:GLN120	4.8	19.1	1.0

Reference:

S.Barelier, O.Eidam, I.Fish, J.Hollander, F.Figaroa, R.Nachane, J.J.Irwin, B.K.Shoichet, G.Siegal. Increasing Chemical Space Coverage By Combining Empirical and Computational Fragment Screens. Acs Chem.Biol. V. 9 1528 2014.
ISSN: ISSN 1554-8929
PubMed: 24807704
DOI: 10.1021/CB5001636

Page generated: Sun Jul 21 18:38:46 2024

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