Chlorine in PDB 3ppm: Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase

Enzymatic activity of Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase

All present enzymatic activity of Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase:
3.5.1.99;

Protein crystallography data

The structure of Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase, PDB code: 3ppm was solved by M.Mileni, G.W.Han, D.L.Boger, R.C.Stevens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	33.94 / 1.78
*Space group*	P 3₂ 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	103.692, 103.692, 254.705, 90.00, 90.00, 120.00
*R / R_free (%)*	15.1 / 17.6

Other elements in 3ppm:

Fluorine

(F)

2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase (pdb code 3ppm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase, PDB code: 3ppm:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3ppm

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Chlorine Binding Sites List in 3ppm

Chlorine binding site 1 out of 3 in the Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase

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 A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl601 b:24.3 occ:1.00	O	A:HOH866	3.0	23.6	1.0
	O	A:HOH926	3.2	27.3	1.0
	ND2	A:ASN259	3.4	22.6	1.0
	ND2	B:ASN259	3.5	25.9	1.0
	CZ2	B:TRP556	3.8	20.6	1.0
	CZ2	A:TRP556	3.8	17.6	1.0
	CH2	B:TRP556	4.0	18.8	1.0
	CH2	A:TRP556	4.0	17.4	1.0
	CB	A:ASN259	4.2	16.2	1.0
	CG	A:ASN259	4.3	28.3	1.0
	CB	B:ASN259	4.4	19.7	1.0
	CG	B:ASN259	4.4	27.5	1.0
	CD	A:PRO310	4.8	14.6	1.0
	CG	B:PRO310	4.8	19.2	1.0
	CD	B:PRO310	4.8	17.3	1.0
	CG	A:PRO310	4.9	20.1	1.0

Chlorine binding site 2 out of 3 in 3ppm

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Chlorine Binding Sites List in 3ppm

Chlorine binding site 2 out of 3 in the Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase

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 A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl602 b:33.4 occ:1.00	N	A:ASP151	3.1	23.6	1.0
	O	A:HOH711	3.1	21.1	1.0
	O	A:HOH1040	3.3	46.3	1.0
	CE	A:LYS47	3.4	44.4	1.0
	NZ	A:LYS47	3.6	42.0	1.0
	CA	A:HIS150	3.7	23.8	1.0
	CB	A:ASP151	3.8	18.2	1.0
	C	A:HIS150	3.9	22.0	1.0
	CG	A:ASP151	3.9	22.7	1.0
	O	A:HOH695	4.0	20.1	1.0
	CA	A:ASP151	4.0	20.1	1.0
	ND1	A:HIS150	4.1	26.8	1.0
	CB	A:HIS150	4.1	21.4	1.0
	OD1	A:ASP151	4.1	23.7	1.0
	O	A:HOH760	4.1	38.3	1.0
	O	A:HOH1060	4.2	32.7	1.0
	O	A:HOH722	4.3	22.9	1.0
	CG	A:HIS150	4.4	21.8	1.0
	OD2	A:ASP151	4.4	23.1	1.0
	OG	A:SER116	4.5	24.4	1.0
	O	A:GLY149	4.6	22.5	1.0
	O	A:ASP151	4.6	20.3	1.0
	O	A:HOH668	4.7	24.5	1.0
	CD	A:LYS47	4.8	44.6	1.0
	C	A:ASP151	4.8	21.6	1.0
	N	A:HIS150	4.9	22.6	1.0
	CE1	A:HIS150	5.0	27.7	1.0

Chlorine binding site 3 out of 3 in 3ppm

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Chlorine Binding Sites List in 3ppm

Chlorine binding site 3 out of 3 in the Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of A Noncovalently Bound Alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to A Humanized Variant of Fatty Acid Amide Hydrolase within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl601 b:57.8 occ:1.00	O	B:HOH947	3.1	26.5	1.0
	O	B:HOH743	3.1	27.2	1.0
	O	B:HOH1027	3.3	49.3	1.0
	O	B:HOH799	3.3	30.8	1.0
	NE1	B:TRP531	3.5	24.3	1.0
	O	B:HOH762	3.8	43.9	1.0
	CD1	B:TRP531	4.2	21.3	1.0
	CE2	B:TRP531	4.6	23.3	1.0
	CD1	B:ILE407	4.7	33.7	1.0
	CA	B:ARG486	4.7	16.7	1.0
	O	B:HOH997	4.7	31.5	1.0
	O	B:GLY485	4.7	22.0	1.0
	O	B:ARG486	4.8	19.3	1.0
	CG2	B:ILE530	4.9	23.2	1.0
	C	B:ARG486	5.0	18.7	1.0

Reference:

M.Mileni, J.Garfunkle, C.Ezzili, B.F.Cravatt, R.C.Stevens, D.L.Boger. Fluoride-Mediated Capture of A Noncovalent Bound State of A Reversible Covalent Enzyme Inhibitor: X-Ray Crystallographic Analysis of An Exceptionally Potent Alpha-Ketoheterocycle Inhibitor of Fatty Acid Amide Hydrolase. J.Am.Chem.Soc. V. 133 4092 2011.
ISSN: ISSN 0002-7863
PubMed: 21355555
DOI: 10.1021/JA110877Y

Page generated: Sun Jul 21 02:33:26 2024

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