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

Go back to

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

Go back to

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

Go back to

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

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF

	© Copyright 2008-2020 by atomistry.com
Home \| Site Map \| Copyright \| Contact us \| Privacy