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Manganese in PDB 4unb: The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5)

Protein crystallography data

The structure of The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5), PDB code: 4unb was solved by R.Molina, S.Stella, P.Redondo, H.Gomez, M.J.Marcaida, M.Orozco, J.Prieto, G.Montoya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.564 / 2.55
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 107.128, 70.666, 107.375, 90.00, 119.62, 90.00
R / Rfree (%) 17.74 / 22.14

Manganese Binding Sites:

The binding sites of Manganese atom in the The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5) (pdb code 4unb). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 10 binding sites of Manganese where determined in the The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5), PDB code: 4unb:
Jump to Manganese binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Manganese binding site 1 out of 10 in 4unb

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Manganese binding site 1 out of 10 in the The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn1187

b:50.9
occ:1.00
O A:HOH2003 2.0 37.3 1.0
OP1 B:DA14 2.1 51.0 1.0
O A:ALA116 2.2 45.2 1.0
OD2 A:ASP21 2.3 40.6 1.0
OP3 K:DC16 2.3 49.9 1.0
OP2 K:DC16 2.4 49.5 1.0
P K:DC16 2.9 46.4 1.0
CG A:ASP21 3.1 45.8 1.0
OD1 A:ASP21 3.2 47.3 1.0
C A:ALA116 3.3 43.9 1.0
P B:DA14 3.5 55.2 1.0
CA A:ALA116 3.8 51.6 1.0
NZ A:LYS120 3.8 64.9 1.0
MN A:MN1189 3.9 50.8 0.9
O5' K:DC16 3.9 51.1 1.0
O3' B:DA13 4.0 55.9 1.0
OE1 A:GLN42 4.1 50.9 1.0
OP1 K:DC16 4.1 46.1 1.0
C5' B:DA14 4.1 56.1 1.0
C4' B:DA14 4.2 51.9 1.0
O A:VAL115 4.3 49.2 1.0
O5' B:DA14 4.3 58.1 1.0
CE A:LYS120 4.3 58.9 1.0
N A:GLU117 4.5 44.8 1.0
NE2 A:GLN42 4.5 79.3 1.0
OP2 B:DA14 4.5 59.6 1.0
CB A:ASP21 4.5 49.6 1.0
CB A:ALA116 4.6 44.8 1.0
OE1 A:GLU117 4.6 52.1 1.0
O3' B:DA14 4.6 55.5 1.0
CD A:GLN42 4.7 57.5 1.0
C5' K:DC16 4.7 51.0 1.0
C3' B:DA14 4.8 50.2 1.0
CA A:GLU117 4.9 49.0 1.0
N A:ALA116 4.9 46.9 1.0

Manganese binding site 2 out of 10 in 4unb

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Manganese binding site 2 out of 10 in the The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn1188

b:47.7
occ:1.00
OE2 A:GLU117 2.2 43.8 1.0
OP1 C:DC15 2.2 43.8 1.0
OP2 J:DG15 2.3 53.5 1.0
O A:GLY20 2.3 46.1 1.0
O A:HOH2002 2.4 44.2 1.0
OP1 J:DG15 2.7 52.6 1.0
P J:DG15 2.8 49.3 1.0
CD A:GLU117 3.1 47.8 1.0
OE1 A:GLU117 3.4 52.1 1.0
C A:GLY20 3.4 43.2 1.0
P C:DC15 3.5 46.9 1.0
O5' J:DG15 3.6 56.3 1.0
O3' C:DA14 3.8 39.2 1.0
MN A:MN1189 3.8 50.8 0.9
ND2 A:ASN129 3.9 43.9 1.0
CA A:GLY20 3.9 45.0 1.0
O C:HOH2005 4.0 56.5 1.0
O A:HOH2027 4.1 58.0 1.0
C5' J:DG15 4.1 44.7 1.0
O A:ILE19 4.2 46.1 1.0
OP3 J:DG15 4.2 64.1 1.0
C5' C:DC15 4.2 46.5 1.0
C4' C:DC15 4.3 47.9 1.0
CG A:GLU117 4.4 47.3 1.0
O5' C:DC15 4.4 45.6 1.0
N A:ASP21 4.5 50.4 1.0
OP2 C:DC15 4.6 43.2 1.0
OD1 A:ASP21 4.6 47.3 1.0
O3' B:DA14 4.8 55.5 1.0
CA A:ASP21 4.9 47.7 1.0
N A:GLY20 4.9 43.0 1.0
C A:ILE19 5.0 46.7 1.0

Manganese binding site 3 out of 10 in 4unb

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Manganese binding site 3 out of 10 in the The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn1189

b:50.8
occ:0.91
OE1 A:GLU117 2.1 52.1 1.0
OP2 J:DG15 2.2 53.5 1.0
O3' B:DA14 2.3 55.5 1.0
OD1 A:ASP21 2.3 47.3 1.0
OP3 K:DC16 2.3 49.9 1.0
O3' C:DC15 2.7 46.0 1.0
CD A:GLU117 3.3 47.8 1.0
C3' B:DA14 3.4 50.2 1.0
CG A:ASP21 3.5 45.8 1.0
P J:DG15 3.5 49.3 1.0
P K:DC16 3.6 46.4 1.0
C3' C:DC15 3.6 46.0 1.0
O5' K:DC16 3.8 51.1 1.0
OE2 A:GLU117 3.8 43.8 1.0
MN A:MN1188 3.8 47.7 1.0
MN A:MN1187 3.9 50.9 1.0
O A:GLY20 3.9 46.1 1.0
O5' J:DG15 3.9 56.3 1.0
C4' C:DC15 4.0 47.9 1.0
OP3 J:DG15 4.0 64.1 1.0
O A:ALA116 4.0 45.2 1.0
OD2 A:ASP21 4.1 40.6 1.0
C4' B:DA14 4.1 51.9 1.0
OP1 K:DC16 4.3 46.1 1.0
CG A:GLU117 4.4 47.3 1.0
C A:GLY20 4.5 43.2 1.0
CA A:ASP21 4.6 47.7 1.0
OP2 K:DC16 4.6 49.5 1.0
CB A:ASP21 4.6 49.6 1.0
C2' B:DA14 4.6 50.1 1.0
C A:ALA116 4.7 43.9 1.0
OP1 J:DG15 4.7 52.6 1.0
C5' C:DC15 4.9 46.5 1.0
CA A:GLU117 4.9 49.0 1.0
CB A:GLU117 5.0 45.3 1.0
N A:ASP21 5.0 50.4 1.0
C2' C:DC15 5.0 49.3 1.0

Manganese binding site 4 out of 10 in 4unb

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Manganese binding site 4 out of 10 in the The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mn1189

b:45.5
occ:1.00
OP1 E:DA14 2.1 45.2 1.0
OP2 M:DC16 2.2 47.9 1.0
OD2 D:ASP21 2.2 45.4 1.0
O D:ALA116 2.3 45.2 1.0
O D:HOH2003 2.3 41.2 1.0
OP3 M:DC16 2.4 54.3 1.0
P M:DC16 2.8 43.0 1.0
CG D:ASP21 3.1 43.8 1.0
OD1 D:ASP21 3.2 44.0 1.0
C D:ALA116 3.4 43.7 1.0
P E:DA14 3.6 47.7 1.0
CA D:ALA116 3.8 44.5 1.0
MN D:MN1191 3.8 45.0 0.9
O5' M:DC16 3.9 45.0 1.0
OP1 M:DC16 4.0 50.1 1.0
NE2 D:GLN42 4.0 45.6 1.0
OE1 D:GLN42 4.1 47.2 1.0
O3' E:DA13 4.2 46.9 1.0
O D:VAL115 4.2 45.5 1.0
C5' E:DA14 4.2 48.3 1.0
CE D:LYS120 4.3 68.8 1.0
C4' E:DA14 4.3 50.1 1.0
NZ D:LYS120 4.3 65.6 1.0
O5' E:DA14 4.4 50.7 1.0
CB D:ASP21 4.5 41.6 1.0
CD D:GLN42 4.5 46.9 1.0
N D:GLU117 4.5 44.9 1.0
OP2 E:DA14 4.5 48.8 1.0
OE1 D:GLU117 4.6 53.8 1.0
C5' M:DC16 4.6 47.8 1.0
CB D:ALA116 4.7 40.7 1.0
O3' E:DA14 4.7 45.4 1.0
C3' E:DA14 4.9 43.0 1.0
N D:ALA116 4.9 41.5 1.0
CA D:GLU117 5.0 48.6 1.0

Manganese binding site 5 out of 10 in 4unb

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Manganese binding site 5 out of 10 in the The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 5 of The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mn1190

b:48.0
occ:1.00
OE2 D:GLU117 2.0 45.7 1.0
OP1 F:DC15 2.1 43.6 1.0
O D:HOH2002 2.2 42.7 1.0
O D:GLY20 2.3 38.6 1.0
OP2 L:DG15 2.3 41.4 1.0
OP3 L:DG15 2.4 51.5 1.0
P L:DG15 2.9 42.2 1.0
CD D:GLU117 3.0 47.6 1.0
C D:GLY20 3.3 43.3 1.0
OE1 D:GLU117 3.3 53.8 1.0
P F:DC15 3.5 45.4 1.0
ND2 D:ASN129 3.6 48.3 1.0
O5' L:DG15 3.6 46.9 1.0
CA D:GLY20 3.8 38.6 1.0
MN D:MN1191 3.9 45.0 0.9
O3' F:DA14 4.0 46.9 1.0
C5' F:DC15 4.1 46.1 1.0
OP1 L:DG15 4.2 51.5 1.0
O D:ILE19 4.2 44.7 1.0
C4' F:DC15 4.2 47.2 1.0
CG D:GLU117 4.3 51.2 1.0
C5' L:DG15 4.3 42.7 1.0
O5' F:DC15 4.4 48.1 1.0
OD1 D:ASP21 4.4 44.0 1.0
O D:HOH2029 4.5 48.8 1.0
N D:ASP21 4.5 39.2 1.0
OP2 F:DC15 4.6 47.3 1.0
CG D:ASN129 4.8 52.4 1.0
O3' F:DC15 4.9 44.6 1.0
CA D:ASP21 4.9 46.2 1.0
N D:GLY20 4.9 36.7 1.0
C3' F:DC15 4.9 49.9 1.0
O3' E:DA14 5.0 45.4 1.0

Manganese binding site 6 out of 10 in 4unb

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Manganese binding site 6 out of 10 in the The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 6 of The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mn1191

b:45.0
occ:0.90
OP2 M:DC16 2.1 47.9 1.0
OE1 D:GLU117 2.2 53.8 1.0
OD1 D:ASP21 2.2 44.0 1.0
OP3 L:DG15 2.4 51.5 1.0
O3' F:DC15 2.4 44.6 1.0
O3' E:DA14 2.4 45.4 1.0
CD D:GLU117 3.3 47.6 1.0
P M:DC16 3.4 43.0 1.0
CG D:ASP21 3.4 43.8 1.0
C3' F:DC15 3.5 49.9 1.0
C3' E:DA14 3.5 43.0 1.0
O D:HOH2035 3.6 49.8 1.0
P L:DG15 3.6 42.2 1.0
O5' M:DC16 3.8 45.0 1.0
OE2 D:GLU117 3.8 45.7 1.0
MN D:MN1189 3.8 45.5 1.0
MN D:MN1190 3.9 48.0 1.0
O5' L:DG15 3.9 46.9 1.0
O D:GLY20 3.9 38.6 1.0
OD2 D:ASP21 4.0 45.4 1.0
C4' F:DC15 4.0 47.2 1.0
OP1 M:DC16 4.0 50.1 1.0
O D:ALA116 4.0 45.2 1.0
C4' E:DA14 4.1 50.1 1.0
OP1 L:DG15 4.3 51.5 1.0
OP3 M:DC16 4.5 54.3 1.0
CB D:ASP21 4.5 41.6 1.0
CG D:GLU117 4.5 51.2 1.0
CA D:ASP21 4.6 46.2 1.0
C D:GLY20 4.6 43.3 1.0
OP2 L:DG15 4.6 41.4 1.0
C D:ALA116 4.7 43.7 1.0
C2' E:DA14 4.8 47.2 1.0
C2' F:DC15 4.8 50.9 1.0
C5' F:DC15 4.9 46.1 1.0
OP1 E:DA14 4.9 45.2 1.0
N D:ASP21 4.9 39.2 1.0
CA D:GLU117 5.0 48.6 1.0

Manganese binding site 7 out of 10 in 4unb

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Manganese binding site 7 out of 10 in the The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 7 of The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Mn1180

b:51.2
occ:1.00
OP1 H:DA14 2.1 56.2 1.0
OP3 O:DC16 2.2 49.2 1.0
O G:ALA116 2.2 46.2 1.0
O G:HOH2004 2.3 47.6 1.0
OP2 O:DC16 2.3 55.4 1.0
OD2 G:ASP21 2.4 54.3 1.0
P O:DC16 2.8 47.7 1.0
CG G:ASP21 3.1 50.0 1.0
OD1 G:ASP21 3.1 37.6 1.0
C G:ALA116 3.3 52.9 1.0
P H:DA14 3.5 54.0 1.0
CA G:ALA116 3.7 43.3 1.0
MN G:MN1182 3.8 50.1 0.9
O5' O:DC16 3.9 51.1 1.0
OP1 O:DC16 3.9 61.1 1.0
NZ G:LYS120 4.0 59.2 1.0
NE2 G:GLN42 4.1 47.6 1.0
O3' H:DA13 4.1 51.8 1.0
C4' H:DA14 4.2 51.8 1.0
C5' H:DA14 4.3 49.3 1.0
O G:VAL115 4.3 49.9 1.0
OE1 G:GLU117 4.3 55.0 1.0
OE1 G:GLN42 4.3 53.4 1.0
O5' H:DA14 4.4 52.3 1.0
N G:GLU117 4.5 51.1 1.0
OP2 H:DA14 4.5 53.0 1.0
CB G:ALA116 4.5 46.7 1.0
CB G:ASP21 4.6 46.0 1.0
CD G:GLN42 4.6 53.6 1.0
CE G:LYS120 4.6 60.8 1.0
O3' H:DA14 4.6 51.2 1.0
C5' O:DC16 4.6 49.5 1.0
C3' H:DA14 4.8 51.4 1.0
CA G:GLU117 4.9 49.6 1.0
N G:ALA116 4.9 42.6 1.0
O3' I:DC15 5.0 48.2 1.0

Manganese binding site 8 out of 10 in 4unb

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Manganese binding site 8 out of 10 in the The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 8 of The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Mn1181

b:47.2
occ:1.00
OE2 G:GLU117 2.0 53.9 1.0
OP1 I:DC15 2.1 46.6 1.0
O G:GLY20 2.2 42.8 1.0
O G:HOH2003 2.3 43.7 1.0
OP2 N:DG15 2.3 62.9 1.0
OP3 N:DG15 2.4 57.9 1.0
P N:DG15 2.8 44.3 1.0
CD G:GLU117 3.0 52.6 1.0
C G:GLY20 3.2 45.9 1.0
O5' N:DG15 3.4 49.0 1.0
OE1 G:GLU117 3.5 55.0 1.0
P I:DC15 3.5 46.1 1.0
CA G:GLY20 3.7 44.9 1.0
MN G:MN1182 3.7 50.1 0.9
ND2 G:ASN129 3.9 43.3 1.0
C5' I:DC15 4.0 49.0 1.0
O3' I:DA14 4.0 53.0 1.0
O G:ILE19 4.1 44.6 1.0
C4' I:DC15 4.1 45.4 1.0
C5' N:DG15 4.2 50.5 1.0
OP1 N:DG15 4.2 58.9 1.0
O5' I:DC15 4.2 56.6 1.0
CG G:GLU117 4.3 50.4 1.0
N G:ASP21 4.4 45.6 1.0
OD1 G:ASP21 4.5 37.6 1.0
O G:HOH2027 4.6 50.8 1.0
OP2 I:DC15 4.6 51.6 1.0
N G:GLY20 4.8 43.7 1.0
CA G:ASP21 4.8 47.7 1.0
O3' H:DA14 4.9 51.2 1.0
C G:ILE19 4.9 43.9 1.0
C3' I:DC15 4.9 51.5 1.0
O3' I:DC15 4.9 48.2 1.0
CG G:ASN129 4.9 47.5 1.0
C4' N:DG15 4.9 51.0 1.0

Manganese binding site 9 out of 10 in 4unb

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Manganese binding site 9 out of 10 in the The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 9 of The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Mn1182

b:50.1
occ:0.91
OP3 O:DC16 2.2 49.2 1.0
OE1 G:GLU117 2.2 55.0 1.0
O3' H:DA14 2.2 51.2 1.0
OD1 G:ASP21 2.2 37.6 1.0
OP3 N:DG15 2.3 57.9 1.0
O3' I:DC15 2.5 48.2 1.0
CD G:GLU117 3.2 52.6 1.0
C3' H:DA14 3.3 51.4 1.0
C3' I:DC15 3.4 51.5 1.0
CG G:ASP21 3.5 50.0 1.0
P O:DC16 3.5 47.7 1.0
P N:DG15 3.5 44.3 1.0
OE2 G:GLU117 3.6 53.9 1.0
O5' N:DG15 3.6 49.0 1.0
MN G:MN1181 3.7 47.2 1.0
MN G:MN1180 3.8 51.2 1.0
O G:GLY20 3.8 42.8 1.0
O5' O:DC16 3.9 51.1 1.0
C4' I:DC15 3.9 45.4 1.0
OP1 O:DC16 4.0 61.1 1.0
C4' H:DA14 4.0 51.8 1.0
O G:ALA116 4.1 46.2 1.0
OD2 G:ASP21 4.1 54.3 1.0
OP1 N:DG15 4.3 58.9 1.0
C G:GLY20 4.4 45.9 1.0
CA G:ASP21 4.4 47.7 1.0
CB G:ASP21 4.5 46.0 1.0
OP2 O:DC16 4.5 55.4 1.0
OP2 N:DG15 4.5 62.9 1.0
CG G:GLU117 4.6 50.4 1.0
C2' H:DA14 4.6 54.0 1.0
C5' I:DC15 4.7 49.0 1.0
C G:ALA116 4.8 52.9 1.0
N G:ASP21 4.8 45.6 1.0
C2' I:DC15 4.8 45.7 1.0
OP1 H:DA14 4.8 56.2 1.0
C5' H:DA14 4.9 49.3 1.0
C5' N:DG15 5.0 50.5 1.0

Manganese binding site 10 out of 10 in 4unb

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Manganese binding site 10 out of 10 in the The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 10 of The Crystal Structure of I-Dmoi in Complex with Its Target Dna at 6 Days Incubation in 5MM Mn (State 5) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Mn1183

b:93.4
occ:0.88
ND2 G:ASN64 2.4 72.9 1.0
CG G:ASN64 3.3 66.1 1.0
OD1 G:ASN64 3.3 61.8 1.0
CB G:ASN64 4.7 61.5 1.0
O G:ASP61 4.8 59.4 1.0

Reference:

R.Molina, S.Stella, P.Redondo, H.Gomez, M.J.Marcaida, M.Orozco, J.Prieto, G.Montoya. Visualizing Phosphodiester-Bond Hydrolysis By An Endonuclease. Nat.Struct.Mol.Biol. 2014.
ISSN: ESSN 1545-9985
PubMed: 25486305
DOI: 10.1038/NSMB.2932
Page generated: Tue Dec 15 04:29:52 2020

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