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Manganese in PDB 5ui1: Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor

Enzymatic activity of Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor

All present enzymatic activity of Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor:
3.1.3.16;

Protein crystallography data

The structure of Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor, PDB code: 5ui1 was solved by D.Chattopadhyay, M.R.Swingle, E.A.Salter, S.Banerjee, R.E.Honkanen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 91.22 / 1.96
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 40.805, 80.708, 91.384, 87.99, 87.10, 86.33
R / Rfree (%) 21.1 / 24.6

Manganese Binding Sites:

The binding sites of Manganese atom in the Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor (pdb code 5ui1). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 8 binding sites of Manganese where determined in the Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor, PDB code: 5ui1:
Jump to Manganese binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Manganese binding site 1 out of 8 in 5ui1

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Manganese binding site 1 out of 8 in the Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn501

b:15.0
occ:1.00
 OD1 A:ASN303 2.0 15.2 1.0
N2 A:8D4503 2.2 24.7 1.0
OD2 A:ASP271 2.2 11.5 1.0
ND1 A:HIS427 2.3 15.7 1.0
NE2 A:HIS352 2.3 13.4 1.0
CG A:ASP271 3.0 11.1 1.0
CE1 A:HIS427 3.0 15.7 1.0
OD1 A:ASP271 3.1 11.6 1.0
CG A:ASN303 3.1 14.8 1.0
CD2 A:HIS352 3.2 13.1 1.0
N3 A:8D4503 3.2 24.2 1.0
N1 A:8D4503 3.2 25.1 1.0
CE1 A:HIS352 3.4 13.3 1.0
CG A:HIS427 3.4 15.6 1.0
MN A:MN502 3.5 17.2 1.0
CA A:HIS427 3.5 16.3 1.0
ND2 A:ASN303 3.6 15.4 1.0
O A:HIS427 3.7 18.4 1.0
CB A:HIS427 3.9 16.0 1.0
C A:HIS427 4.1 17.7 1.0
NE2 A:HIS427 4.3 15.4 1.0
OD2 A:ASP242 4.3 11.8 1.0
C2 A:8D4503 4.3 24.7 1.0
C3 A:8D4503 4.3 24.6 1.0
CG A:HIS352 4.4 13.0 1.0
CB A:ASP271 4.4 11.0 1.0
CD2 A:HIS304 4.4 14.7 1.0
CB A:ASN303 4.4 14.5 1.0
N A:ASN303 4.4 13.6 1.0
CD2 A:HIS427 4.5 15.7 1.0
ND1 A:HIS352 4.5 13.2 1.0
O A:LEU385 4.5 14.6 1.0
N A:HIS427 4.6 15.3 1.0
O A:HOH607 4.8 23.6 1.0
N A:HIS304 4.8 13.7 1.0
CA A:ASN303 4.9 13.9 1.0

Manganese binding site 2 out of 8 in 5ui1

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Manganese binding site 2 out of 8 in the Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn502

b:17.2
occ:1.00
 OD2 A:ASP242 2.0 11.8 1.0
OD2 A:ASP271 2.2 11.5 1.0
N1 A:8D4503 2.2 25.1 1.0
O A:HOH656 2.4 15.0 1.0
NE2 A:HIS244 2.4 11.9 1.0
O A:HIS427 2.9 18.4 1.0
N2 A:8D4503 3.0 24.7 1.0
CG A:ASP242 3.1 11.7 1.0
CD2 A:HIS244 3.3 11.8 1.0
CG A:ASP271 3.3 11.1 1.0
CE1 A:HIS244 3.4 11.8 1.0
C2 A:8D4503 3.4 24.7 1.0
MN A:MN501 3.5 15.0 1.0
CB A:ASP271 3.7 11.0 1.0
C A:HIS427 3.8 17.7 1.0
CB A:ASP242 3.9 11.4 1.0
OD1 A:ASP242 4.0 11.9 1.0
O2 A:8D4503 4.0 23.6 1.0
C1 A:8D4503 4.1 24.4 1.0
CA A:HIS427 4.2 16.3 1.0
N3 A:8D4503 4.3 24.2 1.0
CE1 A:PHE446 4.3 12.7 1.0
OD1 A:ASP271 4.3 11.6 1.0
CG A:HIS244 4.4 11.8 1.0
ND1 A:HIS244 4.5 11.9 1.0
C3 A:8D4503 4.5 24.6 1.0
O A:HOH607 4.5 23.6 1.0
NE2 A:HIS352 4.6 13.4 1.0
OH A:TYR451 4.6 22.1 1.0
CD2 A:HIS304 4.6 14.7 1.0
CE1 A:HIS352 4.7 13.3 1.0
N A:HIS427 4.8 15.3 1.0
N A:GLU428 4.9 19.9 1.0
ND1 A:HIS427 5.0 15.7 1.0

Manganese binding site 3 out of 8 in 5ui1

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Manganese binding site 3 out of 8 in the Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn501

b:15.9
occ:1.00
 OD2 B:ASP242 2.1 13.8 1.0
O B:HOH622 2.1 13.8 1.0
OD2 B:ASP271 2.2 14.8 1.0
N1 B:8D4503 2.3 21.1 1.0
NE2 B:HIS244 2.3 13.8 1.0
O B:HIS427 2.9 17.7 1.0
N2 B:8D4503 3.1 21.2 1.0
CG B:ASP242 3.2 13.2 1.0
CD2 B:HIS244 3.2 13.9 1.0
CG B:ASP271 3.2 14.0 1.0
CE1 B:HIS244 3.3 13.8 1.0
C2 B:8D4503 3.4 21.1 1.0
MN B:MN502 3.5 12.9 1.0
CB B:ASP271 3.7 13.3 1.0
O1 B:8D4503 3.8 20.9 1.0
C B:HIS427 3.8 16.9 1.0
C1 B:8D4503 3.9 21.0 1.0
CB B:ASP242 3.9 13.0 1.0
OD1 B:ASP242 4.0 13.0 1.0
CA B:HIS427 4.2 15.2 1.0
OD1 B:ASP271 4.3 14.2 1.0
CE1 B:PHE446 4.3 13.7 1.0
CG B:HIS244 4.4 14.0 1.0
ND1 B:HIS244 4.4 13.9 1.0
N3 B:8D4503 4.4 21.3 1.0
C3 B:8D4503 4.5 21.6 1.0
O B:HOH626 4.5 25.5 1.0
OH B:TYR451 4.5 24.6 1.0
CD2 B:HIS304 4.7 14.5 1.0
CE1 B:HIS352 4.7 12.2 1.0
NE2 B:HIS352 4.7 12.3 1.0
N B:HIS427 4.8 14.7 1.0
ND1 B:HIS427 4.9 13.8 1.0
O2 B:8D4503 4.9 21.0 1.0
N B:GLU428 5.0 18.0 1.0

Manganese binding site 4 out of 8 in 5ui1

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Manganese binding site 4 out of 8 in the Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn502

b:12.9
occ:1.00
 N2 B:8D4503 2.1 21.2 1.0
OD1 B:ASN303 2.1 13.9 1.0
OD2 B:ASP271 2.2 14.8 1.0
NE2 B:HIS352 2.3 12.3 1.0
ND1 B:HIS427 2.3 13.8 1.0
CG B:ASP271 2.9 14.0 1.0
OD1 B:ASP271 3.0 14.2 1.0
CE1 B:HIS427 3.0 13.8 1.0
N1 B:8D4503 3.1 21.1 1.0
N3 B:8D4503 3.2 21.3 1.0
CG B:ASN303 3.2 14.1 1.0
CD2 B:HIS352 3.2 12.1 1.0
CE1 B:HIS352 3.2 12.2 1.0
CG B:HIS427 3.4 14.1 1.0
MN B:MN501 3.5 15.9 1.0
CA B:HIS427 3.6 15.2 1.0
ND2 B:ASN303 3.8 14.2 1.0
O B:HIS427 3.8 17.7 1.0
CB B:HIS427 4.0 14.8 1.0
C B:HIS427 4.2 16.9 1.0
C2 B:8D4503 4.2 21.1 1.0
NE2 B:HIS427 4.2 13.7 1.0
C3 B:8D4503 4.3 21.6 1.0
CB B:ASP271 4.3 13.3 1.0
ND1 B:HIS352 4.4 12.2 1.0
CG B:HIS352 4.4 12.3 1.0
N B:ASN303 4.4 13.7 1.0
OD2 B:ASP242 4.4 13.8 1.0
CD2 B:HIS304 4.4 14.5 1.0
CD2 B:HIS427 4.4 14.0 1.0
CB B:ASN303 4.5 13.8 1.0
O B:LEU385 4.5 14.6 1.0
N B:HIS427 4.7 14.7 1.0
O B:HOH626 4.7 25.5 1.0
N B:HIS304 4.9 13.3 1.0
CA B:ASN303 4.9 13.6 1.0

Manganese binding site 5 out of 8 in 5ui1

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Manganese binding site 5 out of 8 in the Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 5 of Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mn501

b:19.6
occ:1.00
 OD2 C:ASP242 1.9 14.8 1.0
OD2 C:ASP271 2.0 15.8 1.0
O C:HOH632 2.3 19.8 1.0
N1 C:8D4503 2.3 23.4 1.0
NE2 C:HIS244 2.4 13.8 1.0
O C:HIS427 2.8 17.3 1.0
CG C:ASP242 3.1 15.0 1.0
N2 C:8D4503 3.1 23.3 1.0
CG C:ASP271 3.1 15.5 1.0
CD2 C:HIS244 3.2 13.9 1.0
C2 C:8D4503 3.5 23.8 1.0
CE1 C:HIS244 3.5 13.6 1.0
MN C:MN502 3.5 15.1 1.0
CB C:ASP271 3.7 15.0 1.0
C C:HIS427 3.8 17.1 1.0
CB C:ASP242 3.9 14.9 1.0
OD1 C:ASP242 4.0 14.8 1.0
C1 C:8D4503 4.1 24.1 1.0
O2 C:8D4503 4.1 25.3 1.0
CE1 C:PHE446 4.1 14.0 1.0
CA C:HIS427 4.2 16.3 1.0
OD1 C:ASP271 4.2 15.3 1.0
N3 C:8D4503 4.4 23.5 1.0
CG C:HIS244 4.4 13.7 1.0
C3 C:8D4503 4.5 23.4 1.0
ND1 C:HIS244 4.6 13.8 1.0
OH C:TYR451 4.6 25.7 1.0
CE1 C:HIS352 4.7 14.9 1.0
CD2 C:HIS304 4.7 19.2 1.0
NE2 C:HIS352 4.8 14.7 1.0
N C:HIS427 4.8 15.5 1.0
N C:GLU428 4.9 17.8 1.0
ND1 C:HIS427 4.9 17.1 1.0
CZ C:PHE446 5.0 14.1 1.0
CD1 C:PHE446 5.0 14.3 1.0

Manganese binding site 6 out of 8 in 5ui1

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Manganese binding site 6 out of 8 in the Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 6 of Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mn502

b:15.1
occ:1.00
 OD1 C:ASN303 2.0 14.8 1.0
N2 C:8D4503 2.2 23.3 1.0
NE2 C:HIS352 2.3 14.7 1.0
ND1 C:HIS427 2.4 17.1 1.0
OD2 C:ASP271 2.4 15.8 1.0
OD1 C:ASP271 2.9 15.3 1.0
CG C:ASP271 2.9 15.5 1.0
CG C:ASN303 3.1 16.1 1.0
CE1 C:HIS427 3.1 17.3 1.0
CE1 C:HIS352 3.2 14.9 1.0
N1 C:8D4503 3.2 23.4 1.0
N3 C:8D4503 3.3 23.5 1.0
CD2 C:HIS352 3.3 14.8 1.0
CG C:HIS427 3.5 16.8 1.0
MN C:MN501 3.5 19.6 1.0
ND2 C:ASN303 3.6 16.8 1.0
CA C:HIS427 3.6 16.3 1.0
O C:HIS427 3.7 17.3 1.0
CB C:HIS427 4.0 16.5 1.0
C C:HIS427 4.1 17.1 1.0
NE2 C:HIS427 4.3 17.6 1.0
ND1 C:HIS352 4.3 14.6 1.0
C2 C:8D4503 4.3 23.8 1.0
CB C:ASP271 4.3 15.0 1.0
OD2 C:ASP242 4.3 14.8 1.0
N C:ASN303 4.4 15.9 1.0
CB C:ASN303 4.4 16.1 1.0
C3 C:8D4503 4.4 23.4 1.0
CG C:HIS352 4.4 14.9 1.0
CD2 C:HIS304 4.4 19.2 1.0
CD2 C:HIS427 4.5 17.5 1.0
O C:LEU385 4.6 17.6 1.0
N C:HIS427 4.6 15.5 1.0
N C:HIS304 4.8 18.1 1.0
CA C:ASN303 4.8 16.7 1.0

Manganese binding site 7 out of 8 in 5ui1

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Manganese binding site 7 out of 8 in the Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 7 of Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mn501

b:23.1
occ:1.00
 OD2 D:ASP242 2.1 15.4 1.0
O D:HOH606 2.2 20.2 1.0
N1 D:8D4503 2.2 33.0 1.0
OD2 D:ASP271 2.2 14.1 1.0
NE2 D:HIS244 2.3 16.6 1.0
N2 D:8D4503 3.0 33.0 1.0
CG D:ASP242 3.2 15.2 1.0
CE1 D:HIS244 3.2 16.2 1.0
O D:HIS427 3.2 23.6 1.0
CD2 D:HIS244 3.3 16.1 1.0
C2 D:8D4503 3.3 32.7 1.0
CG D:ASP271 3.3 13.7 1.0
MN D:MN502 3.5 18.5 1.0
CB D:ASP271 3.7 13.3 1.0
O1 D:8D4503 3.8 33.3 1.0
C1 D:8D4503 3.8 33.6 1.0
CB D:ASP242 3.9 14.6 1.0
C D:HIS427 4.1 22.6 1.0
OD1 D:ASP242 4.1 15.2 1.0
N3 D:8D4503 4.3 32.5 1.0
CA D:HIS427 4.3 21.8 1.0
ND1 D:HIS244 4.3 16.5 1.0
OD1 D:ASP271 4.4 14.0 1.0
CG D:HIS244 4.4 15.9 1.0
C3 D:8D4503 4.4 32.9 1.0
CE1 D:PHE446 4.5 16.6 1.0
CD2 D:HIS304 4.5 20.7 1.0
NE2 D:HIS352 4.6 15.4 1.0
OH D:TYR451 4.7 28.4 1.0
CE1 D:HIS352 4.7 15.4 1.0
O2 D:8D4503 4.8 34.6 1.0
N D:HIS427 4.9 20.7 1.0

Manganese binding site 8 out of 8 in 5ui1

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Manganese binding site 8 out of 8 in the Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 8 of Crystal Structure of Human Protein Phosphatase 5C (PP5C) in Complex with A Triazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mn502

b:18.5
occ:1.00
 OD1 D:ASN303 1.9 19.0 1.0
N2 D:8D4503 2.2 33.0 1.0
OD2 D:ASP271 2.3 14.1 1.0
ND1 D:HIS427 2.3 22.2 1.0
NE2 D:HIS352 2.3 15.4 1.0
CG D:ASN303 3.0 19.1 1.0
CG D:ASP271 3.0 13.7 1.0
N1 D:8D4503 3.1 33.0 1.0
CE1 D:HIS427 3.1 22.4 1.0
OD1 D:ASP271 3.2 14.0 1.0
N3 D:8D4503 3.2 32.5 1.0
CD2 D:HIS352 3.2 15.2 1.0
CE1 D:HIS352 3.4 15.4 1.0
CG D:HIS427 3.5 22.3 1.0
MN D:MN501 3.5 23.1 1.0
CA D:HIS427 3.5 21.8 1.0
ND2 D:ASN303 3.5 19.1 1.0
O D:HIS427 3.8 23.6 1.0
CB D:HIS427 3.9 22.0 1.0
C D:HIS427 4.1 22.6 1.0
C2 D:8D4503 4.3 32.7 1.0
OD2 D:ASP242 4.3 15.4 1.0
CB D:ASN303 4.3 18.7 1.0
C3 D:8D4503 4.3 32.9 1.0
NE2 D:HIS427 4.3 22.2 1.0
N D:ASN303 4.4 17.9 1.0
CB D:ASP271 4.4 13.3 1.0
CG D:HIS352 4.4 15.3 1.0
CD2 D:HIS304 4.4 20.7 1.0
ND1 D:HIS352 4.5 15.3 1.0
CD2 D:HIS427 4.5 22.2 1.0
N D:HIS427 4.5 20.7 1.0
O D:LEU385 4.6 20.2 1.0
CA D:ASN303 4.8 18.6 1.0
N D:HIS304 4.9 19.4 1.0

Reference:

D.Chattopadhyay, M.R.Swingle, E.A.Salter, A.Wierzbicki, R.E.Honkanen. Crystal Structure Human PP5C in Complex with An Inhibitor To Be Published.
Page generated: Sun Oct 6 03:03:26 2024

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