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Iodine in PDB 3wyx: Crystal Structure of Human MPS1 Catalytic Domain in Complex with 6- ((3-(Cyanomethoxy)-4-(1-Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-2- (Cyclohexylamino)Nicotinonitrile

Enzymatic activity of Crystal Structure of Human MPS1 Catalytic Domain in Complex with 6- ((3-(Cyanomethoxy)-4-(1-Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-2- (Cyclohexylamino)Nicotinonitrile

All present enzymatic activity of Crystal Structure of Human MPS1 Catalytic Domain in Complex with 6- ((3-(Cyanomethoxy)-4-(1-Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-2- (Cyclohexylamino)Nicotinonitrile:
2.7.12.1;

Protein crystallography data

The structure of Crystal Structure of Human MPS1 Catalytic Domain in Complex with 6- ((3-(Cyanomethoxy)-4-(1-Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-2- (Cyclohexylamino)Nicotinonitrile, PDB code: 3wyx was solved by K.Kusakabe, N.Ide, Y.Daigo, T.Itoh, T.Yamamoto, E.Kojima, Y.Mitsuoka, G.Tadano, S.Tagashira, K.Higashino, Y.Okano, Y.Sato, M.Inoue, M.Iguchi, T.Kanazawa, Y.Ishioka, K.Dohi, Y.Kido, S.Sakamoto, S.Ando, M.Maeda, M.Higaki, H.Yoshizawa, H.Mura, Y.Nakamura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.90
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 70.250, 105.570, 113.380, 90.00, 90.00, 90.00
R / Rfree (%) 23.2 / 27.3

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Human MPS1 Catalytic Domain in Complex with 6- ((3-(Cyanomethoxy)-4-(1-Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-2- (Cyclohexylamino)Nicotinonitrile (pdb code 3wyx). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of Human MPS1 Catalytic Domain in Complex with 6- ((3-(Cyanomethoxy)-4-(1-Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-2- (Cyclohexylamino)Nicotinonitrile, PDB code: 3wyx:

Iodine binding site 1 out of 1 in 3wyx

Go back to Iodine Binding Sites List in 3wyx
Iodine binding site 1 out of 1 in the Crystal Structure of Human MPS1 Catalytic Domain in Complex with 6- ((3-(Cyanomethoxy)-4-(1-Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-2- (Cyclohexylamino)Nicotinonitrile


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Human MPS1 Catalytic Domain in Complex with 6- ((3-(Cyanomethoxy)-4-(1-Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-2- (Cyclohexylamino)Nicotinonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I901

b:57.3
occ:1.00
 N A:ILE782 3.7 47.5 1.0
CB A:PRO713 3.8 57.7 1.0
CG2 A:VAL717 3.9 58.9 1.0
C A:PRO713 4.0 52.1 1.0
CA A:SER781 4.0 50.3 1.0
O A:PRO713 4.0 49.3 1.0
N A:LYS714 4.1 51.1 1.0
ND1 A:HIS639 4.1 50.0 1.0
CB A:SER781 4.1 51.2 1.0
CD A:LYS714 4.2 53.4 1.0
CE1 A:HIS639 4.2 51.1 1.0
CA A:LYS714 4.3 51.2 1.0
CG A:LYS714 4.3 50.8 1.0
CE A:LYS714 4.3 53.3 1.0
CB A:ILE782 4.4 42.0 1.0
C A:SER781 4.4 49.9 1.0
CA A:PRO713 4.5 58.1 1.0
CA A:ILE782 4.7 44.3 1.0
CG1 A:ILE782 4.7 44.4 1.0
CD A:PRO783 4.7 52.4 1.0
CD1 A:ILE782 4.8 45.7 1.0
CB A:LYS714 4.9 49.7 1.0
CG A:PRO713 5.0 57.0 1.0

Reference:

K.I.Kusakabe, N.Ide, Y.Daigo, T.Itoh, T.Yamamoto, E.Kojima, Y.Mitsuoka, G.Tadano, S.Tagashira, K.Higashino, Y.Okano, Y.Sato, M.Inoue, M.Iguchi, T.Kanazawa, Y.Ishioka, K.Dohi, Y.Kido, S.Sakamoto, S.Ando, M.Maeda, M.Higaki, H.Yoshizawa, H.Murai, Y.Nakamura. A Unique Hinge Binder of Extremely Selective Aminopyridine-Based MPS1 (Ttk) Kinase Inhibitors with Cellular Activity Bioorg.Med.Chem. 2015.
ISSN: ESSN 1464-3391
PubMed: 25801152
DOI: 10.1016/J.BMC.2015.02.042
Page generated: Sun Dec 13 19:31:31 2020

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