Chlorine in PDB 4d2r: Human Igf in Complex with A DYRK1B Inhibitor

All present enzymatic activity of Human Igf in Complex with A DYRK1B Inhibitor:
2.7.10.1;

The structure of Human Igf in Complex with A DYRK1B Inhibitor, PDB code: 4d2r was solved by J.E.Debreczeni, J.G.Kettle, P.Ballard, C.Bardelle, S.Butterworth, N.Colclough, S.Crichlow, G.Fairley, S.Fillery, M.A.Graham, L.Goodwin, S.Guichard, K.Hudson, A.Mahmood, J.Vincent, R.A.Ward, D.Whittaker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.58 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.154, 66.486, 121.593, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 22.1

The binding sites of Chlorine atom in the Human Igf in Complex with A DYRK1B Inhibitor (pdb code 4d2r). 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 Human Igf in Complex with A DYRK1B Inhibitor, PDB code: 4d2r:

Chlorine binding site 1 out of 1 in the Human Igf in Complex with A DYRK1B Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Igf in Complex with A DYRK1B Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2287 b:21.0 occ:1.00 O A:HOH2123 3.0 12.9 1.0 O A:HOH2127 3.0 19.8 1.0 O A:HOH2032 3.1 31.0 1.0 ND2 A:ASN1127 3.4 20.3 1.0 N A:LEU1260 3.5 13.2 1.0 N A:PHE1259 3.5 15.0 1.0 CB A:PHE1259 3.8 14.0 1.0 CG A:LEU1260 3.8 18.9 1.0 CA A:PHE1259 3.9 13.0 1.0 CB A:SER1258 3.9 17.1 1.0 C A:PHE1259 4.1 14.7 1.0 CA A:ALA1124 4.1 9.8 1.0 OG A:SER1258 4.2 20.6 1.0 CB A:LEU1260 4.2 15.0 1.0 CB A:ALA1124 4.2 10.5 1.0 CG A:ASN1127 4.2 28.7 1.0 C A:SER1258 4.3 17.5 1.0 CB A:ASN1127 4.3 12.9 1.0 CD1 A:LEU1260 4.4 19.6 1.0 CA A:LEU1260 4.4 14.3 1.0 CA A:SER1258 4.6 13.8 1.0 CD2 A:PHE1259 4.6 12.3 1.0 O A:ALA1124 4.7 13.3 1.0 CG A:PHE1259 4.7 14.1 1.0 O A:HOH2212 4.8 16.4 1.0 O A:HOH2017 4.8 33.3 1.0 CD2 A:LEU1260 4.9 19.3 1.0 C A:ALA1124 4.9 13.6 1.0 O A:HOH2034 5.0 39.1 1.0

J.G.Kettle, P.Ballard, C.Bardelle, M.Cockerill, N.Colclough, S.E.Critchlow, J.E.Debreczeni, G.Fairley, S.Fillery, M.A.Graham, L.Goodwin, S.Guichard, K.Hudson, R.A.Ward, D.Whittaker. Discovery and Optimization of A Novel Series of DYRK1B Kinase Inhibitors to Explore A Mek Resistance Hypothesis. J.Med.Chem. V. 58 2834 2015.
ISSN: ISSN 0022-2623
PubMed: 25738750
DOI: 10.1021/ACS.JMEDCHEM.5B00098