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Chlorine in PDB 4c4i: Structure-Based Design of Orally Bioavailable Pyrrolopyridine Inhibitors of the Mitotic Kinase MPS1

Enzymatic activity of Structure-Based Design of Orally Bioavailable Pyrrolopyridine Inhibitors of the Mitotic Kinase MPS1

All present enzymatic activity of Structure-Based Design of Orally Bioavailable Pyrrolopyridine Inhibitors of the Mitotic Kinase MPS1:
2.7.12.1;

Protein crystallography data

The structure of Structure-Based Design of Orally Bioavailable Pyrrolopyridine Inhibitors of the Mitotic Kinase MPS1, PDB code: 4c4i was solved by S.Naud, I.M.Westwood, A.Faisal, P.Sheldrake, V.Bavetsias, B.Atrash, M.Liu, A.Hayes, J.Schmitt, A.Wood, V.Choi, K.Boxall, G.Mak, M.Gurden, M.Valenti, A.De Haven Brandon, A.Henley, R.Baker, C.Mcandrew, B.Matijssen, R.Burke, S.A.Eccles, F.I.Raynaud, S.Linardopoulos, R.Van Montfort, J.Blagg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.43 / 2.65
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 69.770, 105.220, 112.250, 90.00, 90.00, 90.00
R / Rfree (%) 19.13 / 21.35

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure-Based Design of Orally Bioavailable Pyrrolopyridine Inhibitors of the Mitotic Kinase MPS1 (pdb code 4c4i). 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 Structure-Based Design of Orally Bioavailable Pyrrolopyridine Inhibitors of the Mitotic Kinase MPS1, PDB code: 4c4i:

Chlorine binding site 1 out of 1 in 4c4i

Go back to Chlorine Binding Sites List in 4c4i
Chlorine binding site 1 out of 1 in the Structure-Based Design of Orally Bioavailable Pyrrolopyridine Inhibitors of the Mitotic Kinase MPS1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Based Design of Orally Bioavailable Pyrrolopyridine Inhibitors of the Mitotic Kinase MPS1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1795

b:73.9
occ:1.00
 CL A:X201795 0.0 73.9 1.0
C12 A:X201795 1.7 74.8 1.0
C11 A:X201795 2.6 75.1 1.0
C4 A:X201795 2.7 73.2 1.0
N1 A:X201795 2.9 71.1 1.0
O A:GLY605 3.3 79.7 1.0
NE2 A:GLN541 3.5 0.4 1.0
CG1 A:ILE531 3.8 92.5 1.0
CD1 A:ILE531 3.9 91.8 1.0
C7 A:X201795 3.9 78.8 1.0
SG A:CYS604 4.0 82.6 1.0
C5 A:X201795 4.0 73.6 1.0
C3 A:X201795 4.1 73.0 1.0
CD A:GLN541 4.2 0.2 1.0
O A:ASN606 4.3 85.6 1.0
CG2 A:ILE531 4.4 94.6 1.0
C6 A:X201795 4.5 75.8 1.0
C A:GLY605 4.5 79.4 1.0
C A:ASN606 4.7 83.7 1.0
CB A:ILE531 4.7 93.3 1.0
N3 A:X201795 4.7 73.4 1.0
OE1 A:GLN541 4.7 0.5 1.0
CG A:GLN541 4.9 96.1 1.0
C2 A:X201795 4.9 73.7 1.0

Reference:

S.Naud, I.M.Westwood, A.Faisal, P.W.Sheldrake, V.Bavetsias, B.Atrash, K.J.Cheung, M.Liu, A.Hayes, J.Schmitt, A.Wood, V.Choi, K.Boxall, G.Mak, M.Gurden, M.Valenti, A.De-Haven-Brandon, A.Henley, R.Baker, C.Mcandrew, B.Matijssen, R.Burke, S.Hoelder, S.A.Eccles, F.I.Raynaud, S.Linardopoulos, R.L.M.Van Montfort, J.Blagg. Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (MPS1). J.Med.Chem. V. 56 10045 2013.
ISSN: ISSN 0022-2623
PubMed: 24256217
DOI: 10.1021/JM401395S
Page generated: Sun Jul 21 10:49:35 2024

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