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Chlorine in PDB 3wzk: Crystal Structure of Human MPS1 Catalytic Domain in Complex with N- Cyclopropyl-4-(8-((Thiophen-2-Ylmethyl)Amino)Imidazo[1,2-A]Pyrazin-3- Yl)Benzamide

Enzymatic activity of Crystal Structure of Human MPS1 Catalytic Domain in Complex with N- Cyclopropyl-4-(8-((Thiophen-2-Ylmethyl)Amino)Imidazo[1,2-A]Pyrazin-3- Yl)Benzamide

All present enzymatic activity of Crystal Structure of Human MPS1 Catalytic Domain in Complex with N- Cyclopropyl-4-(8-((Thiophen-2-Ylmethyl)Amino)Imidazo[1,2-A]Pyrazin-3- Yl)Benzamide:
2.7.12.1;

Protein crystallography data

The structure of Crystal Structure of Human MPS1 Catalytic Domain in Complex with N- Cyclopropyl-4-(8-((Thiophen-2-Ylmethyl)Amino)Imidazo[1,2-A]Pyrazin-3- Yl)Benzamide, PDB code: 3wzk 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 / 2.30
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 70.820, 109.350, 113.310, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 28

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human MPS1 Catalytic Domain in Complex with N- Cyclopropyl-4-(8-((Thiophen-2-Ylmethyl)Amino)Imidazo[1,2-A]Pyrazin-3- Yl)Benzamide (pdb code 3wzk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human MPS1 Catalytic Domain in Complex with N- Cyclopropyl-4-(8-((Thiophen-2-Ylmethyl)Amino)Imidazo[1,2-A]Pyrazin-3- Yl)Benzamide, PDB code: 3wzk:

Chlorine binding site 1 out of 1 in 3wzk

Go back to Chlorine Binding Sites List in 3wzk
Chlorine binding site 1 out of 1 in the Crystal Structure of Human MPS1 Catalytic Domain in Complex with N- Cyclopropyl-4-(8-((Thiophen-2-Ylmethyl)Amino)Imidazo[1,2-A]Pyrazin-3- Yl)Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human MPS1 Catalytic Domain in Complex with N- Cyclopropyl-4-(8-((Thiophen-2-Ylmethyl)Amino)Imidazo[1,2-A]Pyrazin-3- Yl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl900

b:46.8
occ:1.00
 O A:HOH1030 2.9 45.5 1.0
N A:ILE782 3.4 38.9 1.0
CB A:PRO713 3.4 48.7 1.0
CG1 A:ILE782 3.7 40.1 1.0
CA A:SER781 3.9 44.0 1.0
C A:PRO713 3.9 47.7 1.0
CB A:SER781 3.9 47.6 1.0
O A:PRO713 4.0 47.1 1.0
CG2 A:VAL717 4.1 37.8 1.0
CB A:ILE782 4.1 43.2 1.0
C A:SER781 4.1 40.5 1.0
N A:LYS714 4.1 46.0 1.0
CD A:LYS714 4.2 47.9 1.0
ND1 A:HIS639 4.2 41.7 1.0
CE1 A:HIS639 4.3 42.0 1.0
CA A:ILE782 4.3 41.1 1.0
CA A:PRO713 4.3 48.1 1.0
CE A:LYS714 4.4 48.2 1.0
CD A:PRO783 4.4 37.4 1.0
CG A:PRO713 4.4 51.0 1.0
CA A:LYS714 4.6 45.9 1.0
CG A:LYS714 4.8 47.3 1.0

Reference:

K.I.Kusakabe, N.Ide, Y.Daigo, T.Itoh, T.Yamamoto, H.Hashizume, K.Nozu, H.Yoshida, 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, Y.Baba, Y.Nakamura. Discovery of Imidazo[1,2-B]Pyridazine Derivatives: Selective and Orally Available MPS1 (Ttk) Kinase Inhibitors Exhibiting Remarkable Antiproliferative Activity J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25625617
DOI: 10.1021/JM501599U
Page generated: Sun Jul 21 07:51:23 2024

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