Chlorine in PDB 3oui: PHD2-R717 with 40787422

The structure of PHD2-R717 with 40787422, PDB code: 3oui was solved by T.L.Arakaki, H.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.006, 67.795, 79.092, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 21.7

The structure of PHD2-R717 with 40787422 also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the PHD2-R717 with 40787422 (pdb code 3oui). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the PHD2-R717 with 40787422, PDB code: 3oui:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the PHD2-R717 with 40787422


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PHD2-R717 with 40787422 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl393 b:28.8 occ:1.00 CL3 A:42Z393 0.0 28.8 1.0 C6 A:42Z393 1.8 23.3 1.0 C1 A:42Z393 2.7 19.9 1.0 C5 A:42Z393 2.9 23.6 1.0 CL4 A:42Z393 3.4 30.1 1.0 C2 A:42Z393 4.0 17.8 1.0 C4 A:42Z393 4.2 22.5 1.0 O A:ASP315 4.6 18.9 1.0 C3 A:42Z393 4.6 17.0 1.0 OH A:TYR310 4.6 27.9 1.0 CZ2 A:TRP389 4.7 14.1 1.0 NH1 A:ARG252 4.8 28.9 1.0 CH2 A:TRP389 4.9 14.3 1.0

Chlorine binding site 2 out of 4 in the PHD2-R717 with 40787422


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PHD2-R717 with 40787422 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl393 b:30.1 occ:1.00 CL4 A:42Z393 0.0 30.1 1.0 C5 A:42Z393 1.8 23.6 1.0 C4 A:42Z393 2.7 22.5 1.0 C6 A:42Z393 2.8 23.3 1.0 NH1 A:ARG252 3.3 28.9 1.0 CL3 A:42Z393 3.4 28.8 1.0 NH2 A:ARG252 3.6 25.8 1.0 SD A:MET299 3.6 22.6 1.0 CZ A:ARG252 3.9 26.9 1.0 C3 A:42Z393 4.0 17.0 1.0 C1 A:42Z393 4.1 19.9 1.0 CZ2 A:TRP258 4.2 21.7 1.0 CD1 A:ILE256 4.3 20.6 1.0 CH2 A:TRP389 4.5 14.3 1.0 C2 A:42Z393 4.6 17.8 1.0 CH2 A:TRP258 4.6 21.4 1.0 CE A:MET299 4.9 19.8 1.0 CG A:MET299 5.0 17.4 1.0

Chlorine binding site 3 out of 4 in the PHD2-R717 with 40787422


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of PHD2-R717 with 40787422 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:25.5 occ:1.00 CL3 A:42Z2 0.0 25.5 1.0 C6 A:42Z2 1.8 22.7 1.0 C1 A:42Z2 2.7 26.5 1.0 C5 A:42Z2 2.8 24.0 1.0 CL4 A:42Z2 3.2 25.1 1.0 CD1 A:ILE280 3.6 15.6 1.0 CG2 A:ILE280 3.7 14.6 1.0 CG1 A:ILE292 3.8 25.8 1.0 OH A:TYR290 3.9 38.8 1.0 CB A:CYS283 4.0 14.6 1.0 C2 A:42Z2 4.0 25.9 1.0 C4 A:42Z2 4.1 23.1 1.0 O A:ILE280 4.1 15.8 1.0 CD1 A:ILE292 4.2 25.7 1.0 CB A:ASN284 4.4 19.4 1.0 CG2 A:VAL324 4.5 19.6 1.0 CZ A:TYR290 4.5 34.8 1.0 CA A:ILE280 4.5 15.0 1.0 N A:ASN284 4.5 16.7 1.0 CB A:ILE280 4.5 15.3 1.0 C3 A:42Z2 4.6 25.8 1.0 CG1 A:ILE280 4.7 15.1 1.0 C A:ILE280 4.8 14.9 1.0 CA A:ASN284 4.9 17.5 1.0 C A:CYS283 5.0 15.6 1.0 CE1 A:TYR290 5.0 33.5 1.0

Chlorine binding site 4 out of 4 in the PHD2-R717 with 40787422


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of PHD2-R717 with 40787422 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:25.1 occ:1.00 CL4 A:42Z2 0.0 25.1 1.0 C5 A:42Z2 1.8 24.0 1.0 C4 A:42Z2 2.8 23.1 1.0 C6 A:42Z2 2.8 22.7 1.0 CL3 A:42Z2 3.2 25.5 1.0 CG2 A:VAL324 4.0 19.6 1.0 CD1 A:ILE280 4.0 15.6 1.0 C3 A:42Z2 4.0 25.8 1.0 C1 A:42Z2 4.1 26.5 1.0 CG A:MET202 4.2 21.4 1.0 SG A:CYS283 4.3 18.4 1.0 CG2 A:ILE198 4.3 18.3 1.0 CG1 A:VAL324 4.3 17.3 1.0 CB A:CYS283 4.4 14.6 1.0 CE A:MET202 4.4 21.8 1.0 C2 A:42Z2 4.6 25.9 1.0 CB A:VAL324 4.7 16.9 1.0 CD2 A:PHE365 4.7 25.8 1.0 CH2 A:TRP367 4.8 24.2 1.0 CZ3 A:TRP367 4.8 24.2 1.0 CB A:MET202 4.9 20.8 1.0 SD A:MET202 5.0 19.7 1.0

M.D.Rosen, H.Venkatesan, H.M.Peltier, S.D.Bembenek, K.C.Kanelakis, L.X.Zhao, B.E.Leonard, F.M.Hocutt, X.Wu, H.L.Palomino, T.I.Brondstetter, P.V.Haugh, L.Cagnon, W.Yan, L.A.Liotta, A.Young, T.Mirzadegan, N.P.Shankley, T.D.Barrett, M.H.Rabinowitz. Benzimidazole-2-Pyrazole Hif Prolyl 4-Hydroxylase Inhibitors As Oral Erythropoietin Secretagogues. Acs Med Chem Lett V. 1 526 2010.
ISSN: ISSN 1948-5875
PubMed: 24900242
DOI: 10.1021/ML100198Y