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Magnesium in PDB 4qtd: Structure of Human JNK1 in Complex with SCH772984 and the Amppnp- Hydrolysed Triphosphate Revealing the Second Type-I Binding Mode

Enzymatic activity of Structure of Human JNK1 in Complex with SCH772984 and the Amppnp- Hydrolysed Triphosphate Revealing the Second Type-I Binding Mode

All present enzymatic activity of Structure of Human JNK1 in Complex with SCH772984 and the Amppnp- Hydrolysed Triphosphate Revealing the Second Type-I Binding Mode:
2.7.11.24;

Protein crystallography data

The structure of Structure of Human JNK1 in Complex with SCH772984 and the Amppnp- Hydrolysed Triphosphate Revealing the Second Type-I Binding Mode, PDB code: 4qtd was solved by A.Chaikuad, T.Keates, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 59.68 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.950, 71.550, 108.170, 90.00, 90.00, 90.00
R / Rfree (%) 16.6 / 19.2

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Structure of Human JNK1 in Complex with SCH772984 and the Amppnp- Hydrolysed Triphosphate Revealing the Second Type-I Binding Mode (pdb code 4qtd). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Structure of Human JNK1 in Complex with SCH772984 and the Amppnp- Hydrolysed Triphosphate Revealing the Second Type-I Binding Mode, PDB code: 4qtd:

Magnesium binding site 1 out of 1 in 4qtd

Go back to Magnesium Binding Sites List in 4qtd
Magnesium binding site 1 out of 1 in the Structure of Human JNK1 in Complex with SCH772984 and the Amppnp- Hydrolysed Triphosphate Revealing the Second Type-I Binding Mode


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Human JNK1 in Complex with SCH772984 and the Amppnp- Hydrolysed Triphosphate Revealing the Second Type-I Binding Mode within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg426

b:17.8
occ:1.00
 O1A A:ANP425 1.9 33.3 1.0
O1B A:ANP425 2.0 32.1 1.0
O3G A:ANP425 2.0 36.6 1.0
O A:38Z424 2.2 32.6 1.0
C1 A:38Z424 2.2 31.7 1.0
OD1 A:ASN156 2.3 17.1 0.5
N A:38Z424 3.0 34.0 1.0
C3 A:38Z424 3.1 31.5 1.0
PB A:ANP425 3.2 32.7 1.0
PA A:ANP425 3.2 34.9 1.0
C2 A:38Z424 3.3 31.7 1.0
PG A:ANP425 3.3 37.7 1.0
CG A:ASN156 3.3 17.2 0.5
OD1 A:ASN156 3.4 17.9 0.5
O3A A:ANP425 3.6 33.6 1.0
C A:38Z424 3.6 30.1 1.0
ND2 A:ASN156 3.7 19.6 0.5
O2G A:ANP425 3.8 39.1 1.0
N3B A:ANP425 3.8 34.5 1.0
OG A:SER155 3.8 20.0 1.0
ND2 A:ASN156 3.9 16.6 0.5
CG A:ASN156 3.9 16.0 0.5
O5' A:ANP425 4.1 39.5 1.0
O A:HOH607 4.2 30.7 1.0
C18 A:38Z424 4.2 28.3 1.0
CB A:SER155 4.3 18.4 1.0
N1 A:38Z424 4.4 31.3 1.0
O2A A:ANP425 4.4 33.7 1.0
O A:SER155 4.4 16.7 1.0
O A:HOH819 4.5 46.1 1.0
C19 A:38Z424 4.6 23.3 1.0
O1G A:ANP425 4.7 36.6 1.0
O2B A:ANP425 4.7 34.5 1.0
C A:SER155 4.7 15.4 1.0
CB A:ASN156 4.8 14.9 0.5
O A:HOH818 4.9 47.7 1.0

Reference:

A.Chaikuad, E.M C Tacconi, J.Zimmer, Y.Liang, N.S.Gray, M.Tarsounas, S.Knapp. A Unique Inhibitor Binding Site in ERK1/2 Is Associated with Slow Binding Kinetics. Nat.Chem.Biol. V. 10 853 2014.
ISSN: ISSN 1552-4450
PubMed: 25195011
DOI: 10.1038/NCHEMBIO.1629
Page generated: Tue Aug 20 02:11:31 2024

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