Chlorine in PDB 4osg: Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006)

Enzymatic activity of Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006)

All present enzymatic activity of Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006):
1.5.1.3;

Protein crystallography data

The structure of Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006), PDB code: 4osg was solved by K.M.Lamb, A.C.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	39.27 / 2.70
*Space group*	P 1
*Cell size a, b, c (Å), α, β, γ (°)*	36.120, 74.210, 82.530, 67.94, 77.70, 75.92
*R / R_free (%)*	23.9 / 24.8

Other elements in 4osg:

Arsenic	(As)	2 atoms
Calcium	(Ca)	2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006) (pdb code 4osg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006), PDB code: 4osg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4osg

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Chlorine Binding Sites List in 4osg

Chlorine binding site 1 out of 4 in the Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl404 b:0.1 occ:1.00	O	B:ARG71	3.8	0.5	1.0
B:Cl404 b:0.1 occ:1.00	C	B:ARG71	4.8	0.1	1.0

Chlorine binding site 2 out of 4 in 4osg

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Chlorine Binding Sites List in 4osg

Chlorine binding site 2 out of 4 in the Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
C:Cl404 b:94.6 occ:1.00	O	C:ASP70	3.6	0.1	1.0
	NZ	C:LYS58	3.7	86.0	1.0
	C	C:ARG71	3.8	0.1	1.0
	N	C:VAL72	3.9	0.4	1.0
	C	C:VAL72	3.9	97.1	1.0
	O	C:ARG71	3.9	0.8	1.0
	CA	C:VAL72	4.1	98.9	1.0
	O	C:VAL72	4.1	0.7	1.0
	N	C:GLN73	4.2	89.9	1.0
	CA	C:ARG71	4.5	0.4	1.0
	C	C:ASP70	4.6	0.8	1.0
	CA	C:GLN73	4.8	89.5	1.0
	N	C:ARG71	5.0	0.4	1.0

Chlorine binding site 3 out of 4 in 4osg

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Chlorine Binding Sites List in 4osg

Chlorine binding site 3 out of 4 in the Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
C:Cl406 b:88.0 occ:1.00	CA	C:CA405	3.9	82.3	1.0

Chlorine binding site 4 out of 4 in 4osg

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Chlorine Binding Sites List in 4osg

Chlorine binding site 4 out of 4 in the Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Klebsiella Pneumoniae Complexed with Nadph and 6-Ethyl-5-[(3R)-3-[3- Methoxyl-5-(Pyridine-4-Yl)Phenyl]But-1-Yn-1-Yl]Pyrimidine-2,4-Diamine (UCP1006) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
D:Cl403 b:88.8 occ:1.00	OE2	D:GLU132	3.8	0.3	1.0
	CA	D:CA404	3.9	0.1	1.0
	NH1	D:ARG158	4.1	96.6	1.0
	CD	D:GLU132	4.5	0.0	1.0
	OE1	D:GLU132	4.6	97.3	1.0

Reference:

K.M.Lamb, M.N.Lombardo, J.Alverson, N.D.Priestley, D.L.Wright, A.C.Anderson. Crystal Structures of Klebsiella Pneumoniae Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal Features For Potency and Selectivity. Antimicrob.Agents Chemother. V. 58 7484 2014.
ISSN: ISSN 0066-4804
PubMed: 25288083
DOI: 10.1128/AAC.03555-14

Page generated: Thu Jul 25 23:33:47 2024

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