Iron in PDB 6nmq: Hypoxia-Inducible Factor (Hif) Prolyl Hydroxylase 2 (PHD2) in Complex with the Carboxamide Analog JNJ43058171

Enzymatic activity of Hypoxia-Inducible Factor (Hif) Prolyl Hydroxylase 2 (PHD2) in Complex with the Carboxamide Analog JNJ43058171

All present enzymatic activity of Hypoxia-Inducible Factor (Hif) Prolyl Hydroxylase 2 (PHD2) in Complex with the Carboxamide Analog JNJ43058171:
1.14.11.29;

Protein crystallography data

The structure of Hypoxia-Inducible Factor (Hif) Prolyl Hydroxylase 2 (PHD2) in Complex with the Carboxamide Analog JNJ43058171, PDB code: 6nmq was solved by S.D.Bembenek, T.Mirzadegan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 1.58
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 91.100, 91.100, 169.330, 90.00, 90.00, 120.00
R / Rfree (%) 22.2 / 26

Iron Binding Sites:

The binding sites of Iron atom in the Hypoxia-Inducible Factor (Hif) Prolyl Hydroxylase 2 (PHD2) in Complex with the Carboxamide Analog JNJ43058171 (pdb code 6nmq). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Hypoxia-Inducible Factor (Hif) Prolyl Hydroxylase 2 (PHD2) in Complex with the Carboxamide Analog JNJ43058171, PDB code: 6nmq:

Iron binding site 1 out of 1 in 6nmq

Go back to Iron Binding Sites List in 6nmq
Iron binding site 1 out of 1 in the Hypoxia-Inducible Factor (Hif) Prolyl Hydroxylase 2 (PHD2) in Complex with the Carboxamide Analog JNJ43058171


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Hypoxia-Inducible Factor (Hif) Prolyl Hydroxylase 2 (PHD2) in Complex with the Carboxamide Analog JNJ43058171 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:9.9
occ:1.00
 O3 A:KU1402 2.0 13.4 1.0
NE2 A:HIS374 2.1 10.2 1.0
OD2 A:ASP315 2.1 11.7 1.0
NE2 A:HIS313 2.1 12.7 1.0
O A:HOH527 2.2 13.6 1.0
N2 A:KU1402 2.2 15.7 1.0
C3 A:KU1402 2.9 15.1 1.0
C4 A:KU1402 3.0 15.7 1.0
CE1 A:HIS374 3.0 12.7 1.0
CE1 A:HIS313 3.0 11.6 1.0
CG A:ASP315 3.1 10.2 1.0
CD2 A:HIS374 3.1 9.6 1.0
N3 A:KU1402 3.1 22.9 1.0
CD2 A:HIS313 3.2 8.8 1.0
OD1 A:ASP315 3.4 11.7 1.0
O A:HOH546 4.1 18.6 1.0
N1 A:KU1402 4.1 14.2 1.0
ND1 A:HIS374 4.1 12.7 1.0
CG A:HIS374 4.2 11.6 1.0
ND1 A:HIS313 4.2 9.3 1.0
O A:HOH553 4.3 15.0 1.0
CG A:HIS313 4.3 9.4 1.0
C5 A:KU1402 4.4 19.4 1.0
C11 A:KU1402 4.4 19.3 1.0
CB A:ASP315 4.5 11.1 1.0
C2 A:KU1402 4.7 13.7 1.0
CZ A:PHE366 4.8 13.2 1.0
CA A:ASP315 4.8 11.5 1.0
C10 A:KU1402 5.0 20.1 1.0

Reference:

S.D.Bembenek, H.Venkatesan, H.M.Peltier, M.D.Rosen, T.D.Barrett, K.C.Kanelakis, H.L.Palomino, T.I.Brondstetter, T.Mirzadegan, M.H.Rabinowitz. Beyond Traditional Structure-Based Drug Design: the Role of Iron Complexation, Strain, and Water in the Binding of Inhibitors For Hypoxia-Inducible Factor Prolyl Hydroxylase 2. Acs Omega V. 4 6703 2019.
ISSN: ESSN 2470-1343
PubMed: 31179408
DOI: 10.1021/ACSOMEGA.9B00199
Page generated: Sun Dec 13 16:46:24 2020

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