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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 / Rfree (%) 23.9 / 24.8

Other elements in 4osg:

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) also contains other interesting chemical elements:

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

Go back to 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
C B:ARG71 4.8 0.1 1.0

Chlorine binding site 2 out of 4 in 4osg

Go back to 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

Go back to 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

Go back to 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: Fri Jul 11 20:08:28 2025

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