Chlorine in PDB 4bqx: Hif Prolyl Hydroxylase 2 (PHD2/ EGLN1) in Complex with Mn(II) and N- [(1-Chloro-4-Hydroxyisoquinolin-3-Yl)Carbonyl]Glycine (IOX3/UN9)

The structure of Hif Prolyl Hydroxylase 2 (PHD2/ EGLN1) in Complex with Mn(II) and N- [(1-Chloro-4-Hydroxyisoquinolin-3-Yl)Carbonyl]Glycine (IOX3/UN9), PDB code: 4bqx was solved by R.Chowdhury, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.80 / 1.79
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	109.600, 109.600, 39.330, 90.00, 90.00, 120.00
R / Rfree (%)	21.1 / 22.9

The structure of Hif Prolyl Hydroxylase 2 (PHD2/ EGLN1) in Complex with Mn(II) and N- [(1-Chloro-4-Hydroxyisoquinolin-3-Yl)Carbonyl]Glycine (IOX3/UN9) also contains other interesting chemical elements:

Manganese

(Mn)

1 atom

The binding sites of Chlorine atom in the Hif Prolyl Hydroxylase 2 (PHD2/ EGLN1) in Complex with Mn(II) and N- [(1-Chloro-4-Hydroxyisoquinolin-3-Yl)Carbonyl]Glycine (IOX3/UN9) (pdb code 4bqx). 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 Hif Prolyl Hydroxylase 2 (PHD2/ EGLN1) in Complex with Mn(II) and N- [(1-Chloro-4-Hydroxyisoquinolin-3-Yl)Carbonyl]Glycine (IOX3/UN9), PDB code: 4bqx:

Chlorine binding site 1 out of 1 in the Hif Prolyl Hydroxylase 2 (PHD2/ EGLN1) in Complex with Mn(II) and N- [(1-Chloro-4-Hydroxyisoquinolin-3-Yl)Carbonyl]Glycine (IOX3/UN9)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hif Prolyl Hydroxylase 2 (PHD2/ EGLN1) in Complex with Mn(II) and N- [(1-Chloro-4-Hydroxyisoquinolin-3-Yl)Carbonyl]Glycine (IOX3/UN9) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:8.8 occ:1.00 CL1 A:UN9601 0.0 8.8 1.0 C7 A:UN9601 1.7 26.1 1.0 N8 A:UN9601 2.6 27.2 1.0 C2 A:UN9601 2.8 26.9 1.0 C1 A:UN9601 3.1 29.8 1.0 O A:HOH2077 3.2 50.6 1.0 MN A:MN501 3.5 25.7 1.0 NE2 A:HIS313 3.5 26.5 1.0 OD1 A:ASP315 3.5 24.9 1.0 CD2 A:HIS313 3.8 26.8 1.0 O A:HOH2068 3.9 41.5 1.0 C9 A:UN9601 3.9 27.2 1.0 C3 A:UN9601 4.0 28.9 1.0 OH A:TYR310 4.1 33.4 1.0 CZ2 A:TRP389 4.3 27.5 1.0 O A:HOH2078 4.3 25.2 1.0 CG A:ASP315 4.4 28.5 1.0 CZ A:TYR310 4.5 33.1 1.0 C6 A:UN9601 4.5 32.1 1.0 O A:HOH2075 4.5 54.8 1.0 C10 A:UN9601 4.5 28.7 1.0 CE1 A:HIS313 4.6 26.9 1.0 CH2 A:TRP389 4.7 25.6 1.0 CE1 A:TYR310 4.8 31.1 1.0 CA A:ASP315 4.9 26.0 1.0 CG A:HIS313 4.9 25.9 1.0

R.Chowdhury, J.I.Candela-Lena, M.C.Chan, D.J.Greenald, K.K.Yeoh, Y.M.Tian, M.A.Mcdonough, A.Tumber, N.R.Rose, A.Conejo-Garcia, M.Demetriades, S.Mathavan, A.Kawamura, M.K.Lee, F.Van Eeden, C.W.Pugh, P.J.Ratcliffe, C.J.Schofield. Selective Small Molecule Probes For the Hypoxia Inducible Factor (Hif) Prolyl Hydroxylases. Acs Chem. Biol. V. 8 1488 2013.
ISSN: ESSN 1554-8937
PubMed: 23683440
DOI: 10.1021/CB400088Q