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Arsenic 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:

Chlorine (Cl) 4 atoms
Calcium (Ca) 2 atoms

Arsenic Binding Sites:

The binding sites of Arsenic 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 Arsenic atom.
In total 2 binding sites of Arsenic 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 Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4osg

Go back to Arsenic Binding Sites List in 4osg
Arsenic binding site 1 out of 2 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 Arsenic with other atoms in the As 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:As403

b:0.3
occ:1.00
AS B:CAC403 0.0 0.3 1.0
O1 B:CAC403 1.7 0.7 1.0
O2 B:CAC403 1.8 0.6 1.0
C2 B:CAC403 1.9 0.6 1.0
C1 B:CAC403 1.9 0.4 1.0
NH2 B:ARG158 4.3 94.5 1.0

Arsenic binding site 2 out of 2 in 4osg

Go back to Arsenic Binding Sites List in 4osg
Arsenic binding site 2 out of 2 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 Arsenic with other atoms in the As 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
D:As405

b:0.9
occ:1.00
AS D:CAC405 0.0 0.9 1.0
O1 D:CAC405 1.7 0.5 1.0
O2 D:CAC405 1.8 0.7 1.0
C2 D:CAC405 1.9 0.8 1.0
C1 D:CAC405 1.9 0.0 1.0
O D:HOH504 4.1 85.5 1.0
CD2 D:HIS114 4.9 87.6 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: Sat Dec 12 01:44:55 2020

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