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Manganese in PDB 8ppd: Human Inositol 1,4,5-Trisphosphate 3-Kinase A (IP3K) Catalytic Domain in Complex with Dl-6-Deoxy-6-Hydroxy-Methyl-Scyllo-Inositol 1,2,4- Trisphosphate/Atp/Mn

Enzymatic activity of Human Inositol 1,4,5-Trisphosphate 3-Kinase A (IP3K) Catalytic Domain in Complex with Dl-6-Deoxy-6-Hydroxy-Methyl-Scyllo-Inositol 1,2,4- Trisphosphate/Atp/Mn

All present enzymatic activity of Human Inositol 1,4,5-Trisphosphate 3-Kinase A (IP3K) Catalytic Domain in Complex with Dl-6-Deoxy-6-Hydroxy-Methyl-Scyllo-Inositol 1,2,4- Trisphosphate/Atp/Mn:
2.7.1.127;

Protein crystallography data

The structure of Human Inositol 1,4,5-Trisphosphate 3-Kinase A (IP3K) Catalytic Domain in Complex with Dl-6-Deoxy-6-Hydroxy-Methyl-Scyllo-Inositol 1,2,4- Trisphosphate/Atp/Mn, PDB code: 8ppd was solved by M.A.Marquez-Monino, B.Gonzalez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.31 / 1.77
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 72.16, 97.524, 192.056, 90, 90, 90
R / Rfree (%) 20.2 / 23

Manganese Binding Sites:

The binding sites of Manganese atom in the Human Inositol 1,4,5-Trisphosphate 3-Kinase A (IP3K) Catalytic Domain in Complex with Dl-6-Deoxy-6-Hydroxy-Methyl-Scyllo-Inositol 1,2,4- Trisphosphate/Atp/Mn (pdb code 8ppd). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Human Inositol 1,4,5-Trisphosphate 3-Kinase A (IP3K) Catalytic Domain in Complex with Dl-6-Deoxy-6-Hydroxy-Methyl-Scyllo-Inositol 1,2,4- Trisphosphate/Atp/Mn, PDB code: 8ppd:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in 8ppd

Go back to Manganese Binding Sites List in 8ppd
Manganese binding site 1 out of 2 in the Human Inositol 1,4,5-Trisphosphate 3-Kinase A (IP3K) Catalytic Domain in Complex with Dl-6-Deoxy-6-Hydroxy-Methyl-Scyllo-Inositol 1,2,4- Trisphosphate/Atp/Mn


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Human Inositol 1,4,5-Trisphosphate 3-Kinase A (IP3K) Catalytic Domain in Complex with Dl-6-Deoxy-6-Hydroxy-Methyl-Scyllo-Inositol 1,2,4- Trisphosphate/Atp/Mn within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn506

b:46.7
occ:0.50
O3G A:ATP504 1.9 56.2 0.9
O1A A:ATP504 2.0 31.9 0.9
O A:HOH649 2.1 29.4 1.0
OD2 A:ASP416 2.3 33.0 1.0
PG A:ATP504 2.9 62.6 0.9
O3B A:ATP504 3.0 51.2 0.9
CG A:ASP416 3.3 31.6 1.0
PA A:ATP504 3.3 37.3 0.9
CB A:ASP416 3.5 29.9 1.0
O2G A:ATP504 3.5 62.0 0.9
O A:HOH684 3.6 43.1 1.0
PB A:ATP504 3.9 45.6 0.9
O3A A:ATP504 3.9 41.2 0.9
O2B A:ATP504 3.9 46.0 0.9
O A:GLY397 4.1 30.5 1.0
O2A A:ATP504 4.1 36.1 0.9
O1G A:ATP504 4.2 56.5 0.9
OG A:SER399 4.3 28.3 1.0
OD1 A:ASP416 4.4 32.8 1.0
O5' A:ATP504 4.5 36.8 0.9
OD2 A:ASP262 4.6 46.0 1.0
C5' A:ATP504 4.7 36.0 0.9
CE A:LYS264 4.9 40.1 1.0
NZ A:LYS264 5.0 43.7 1.0
CA A:ASP416 5.0 27.5 1.0

Manganese binding site 2 out of 2 in 8ppd

Go back to Manganese Binding Sites List in 8ppd
Manganese binding site 2 out of 2 in the Human Inositol 1,4,5-Trisphosphate 3-Kinase A (IP3K) Catalytic Domain in Complex with Dl-6-Deoxy-6-Hydroxy-Methyl-Scyllo-Inositol 1,2,4- Trisphosphate/Atp/Mn


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Human Inositol 1,4,5-Trisphosphate 3-Kinase A (IP3K) Catalytic Domain in Complex with Dl-6-Deoxy-6-Hydroxy-Methyl-Scyllo-Inositol 1,2,4- Trisphosphate/Atp/Mn within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn507

b:101.6
occ:0.90
O2G B:ATP505 1.9 53.3 0.5
OD2 B:ASP416 2.0 35.6 1.0
O1A B:ATP505 2.1 39.8 0.5
O1A B:ATP505 2.2 38.8 0.4
PG B:ATP505 2.4 57.9 0.5
O B:HOH650 2.5 35.4 1.0
O1G B:ATP505 2.6 55.5 0.5
O3B B:ATP505 2.8 54.7 0.5
CG B:ASP416 3.0 35.5 1.0
O2B B:ATP505 3.1 48.7 0.4
PA B:ATP505 3.3 38.4 0.5
O2B B:ATP505 3.3 55.1 0.5
PA B:ATP505 3.3 37.8 0.4
CB B:ASP416 3.5 31.0 1.0
PB B:ATP505 3.5 51.2 0.5
PB B:ATP505 3.5 47.2 0.4
O1B B:ATP505 3.6 50.5 0.4
O3A B:ATP505 3.7 48.1 0.5
O3A B:ATP505 3.7 44.8 0.4
O3G B:ATP505 3.9 49.6 0.5
O B:HOH662 3.9 46.7 1.0
OD1 B:ASP416 4.1 35.8 1.0
O2A B:ATP505 4.1 37.5 0.4
O2A B:ATP505 4.1 37.8 0.5
O B:GLY397 4.1 32.8 1.0
O5' B:ATP505 4.6 36.3 0.5
O5' B:ATP505 4.6 36.3 0.4
OG B:SER399 4.8 32.0 1.0
C5' B:ATP505 4.9 34.7 0.4
O1B B:ATP505 4.9 58.6 0.5
C5' B:ATP505 4.9 34.3 0.5
CA B:ASP416 5.0 29.5 1.0

Reference:

M.A.Marquez-Monino, R.Ortega-Garcia, H.Whitfield, A.M.Riley, L.Infantes, S.W.Garrett, M.L.Shipton, C.A.Brearley, B.V.L.Potter, B.Gonzalez. Substrate Promiscuity of Inositol 1,4,5-Trisphosphate Kinase Driven By Structurally-Modified Ligands and Active Site Plasticity Nat Commun V. 15 1502 2024.
ISSN: ESSN 2041-1723
DOI: 10.1038/S41467-024-45917-5
Page generated: Sun Oct 6 13:33:49 2024

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