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Magnesium in PDB 1q6n: The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4

Enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4

All present enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4:
3.1.3.48;

Protein crystallography data

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4, PDB code: 1q6n was solved by G.Scapin, S.B.Patel, J.W.Becker, Q.Wang, C.Desponts, D.Waddleton, K.Skorey, W.Cromlish, C.Bayly, M.Therien, J.Y.Gauthier, C.S.Li, C.K.Lau, C.Ramachandran, B.P.Kennedy, E.Asante-Appiah, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.878, 88.409, 139.224, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 1q6n:

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4 also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4 (pdb code 1q6n). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4, PDB code: 1q6n:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 1q6n

Go back to Magnesium Binding Sites List in 1q6n
Magnesium binding site 1 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg5000

b:45.5
occ:0.80
 O A:HOH4001 1.8 46.0 0.8
O A:HOH4006 2.1 36.1 0.8
O A:HOH4002 2.3 27.7 0.8
O A:HIS554 3.6 23.4 1.0
ND1 A:HIS554 4.3 23.2 1.0
CB A:HIS554 4.4 21.5 1.0
C A:HIS554 4.5 24.6 1.0
CA A:HIS554 4.8 23.2 1.0
CG A:HIS554 4.8 21.1 1.0

Magnesium binding site 2 out of 4 in 1q6n

Go back to Magnesium Binding Sites List in 1q6n
Magnesium binding site 2 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg5010

b:42.8
occ:0.80
 O A:HOH4012 2.0 40.1 0.8
O A:HOH4016 2.1 27.7 0.8
O A:HOH4013 2.2 33.0 0.8
O A:HOH4015 2.3 26.6 0.8
O A:HOH2172 2.8 51.4 1.0
OE2 A:GLU661 3.9 33.3 1.0
OE2 A:GLU659 4.2 37.5 1.0
OE1 A:GLU659 4.3 40.8 1.0
NZ A:LYS641 4.6 38.0 1.0
CD A:GLU659 4.7 37.5 1.0
CD A:GLU661 4.9 34.4 1.0
CG2 A:THR668 5.0 32.9 1.0

Magnesium binding site 3 out of 4 in 1q6n

Go back to Magnesium Binding Sites List in 1q6n
Magnesium binding site 3 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg5020

b:44.0
occ:0.80
 O B:HOH4023 1.8 33.6 0.8
O B:HOH4021 2.0 27.2 0.8
O B:HOH4022 2.2 46.0 0.8
O B:HOH4024 2.2 35.7 0.8
O B:HOH4026 2.5 25.7 0.8
O B:HIS1054 3.2 31.3 1.0
ND1 B:HIS1054 3.8 28.3 1.0
C B:HIS1054 4.2 30.3 1.0
CB B:HIS1054 4.2 29.6 1.0
CG B:HIS1054 4.5 28.6 1.0
CA B:HIS1054 4.6 30.3 1.0
CE1 B:HIS1054 4.9 28.5 1.0
O B:HOH2020 4.9 22.9 1.0

Magnesium binding site 4 out of 4 in 1q6n

Go back to Magnesium Binding Sites List in 1q6n
Magnesium binding site 4 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg5030

b:43.4
occ:0.50
 O B:HOH4033 2.1 26.7 0.5
O B:HOH4036 2.4 22.4 0.5
O B:HOH4032 2.8 45.5 0.5
NZ B:LYS1141 4.7 49.5 1.0
O B:HOH2035 4.8 41.2 1.0
O B:HOH2154 4.9 41.1 1.0

Reference:

G.Scapin, S.B.Patel, J.W.Becker, Q.Wang, C.Desponts, D.Waddleton, K.Skorey, W.Cromlish, C.Bayly, M.Therien, J.Y.Gauthier, C.S.Li, C.K.Lau, C.Ramachandran, B.P.Kennedy, E.Asante-Appiah. The Structural Basis For the Selectivity of Benzotriazole Inhibitors of PTP1B Biochemistry V. 42 11451 2003.
ISSN: ISSN 0006-2960
PubMed: 14516196
DOI: 10.1021/BI035098J
Page generated: Tue Aug 13 11:06:48 2024

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