NMR paper Evidence for novel action at the cell binding site of human Angiogenin revealed by heteronuclear NMR spectroscopy, in silico and in vivo studies.

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[NMR paper] Evidence for novel action at the cell binding site of human Angiogenin revealed by heteronuclear NMR spectroscopy, in silico and in vivo studies.

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NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

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NOEs, other restraints:

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RDCs:

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Protein geomtery:

SAVES2 or SAVES4

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FANDAS

MestReS

V-NMR

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Backbone S2

Methyl S2

B-factor

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Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

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Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

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CCPN

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Protein disorder:

DisMeta

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Solid-state NMR:

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01-10-2018, 12:45 PM

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Evidence for novel action at the cell binding site of human Angiogenin revealed by heteronuclear NMR spectroscopy, in silico and in vivo studies.

Evidence for novel action at the cell binding site of human Angiogenin revealed by heteronuclear NMR spectroscopy, in silico and in vivo studies.

Evidence for novel action at the cell binding site of human Angiogenin revealed by heteronuclear NMR spectroscopy, in silico and in vivo studies.

ChemMedChem. 2018 Jan 04;:

Authors: Chatzileontiadou DS, Tsika AC, Diamantopoulou Z, Delbé J, Badet J, Courty J, Skamnaki VT, Parmenopoulou V, Komiotis D, Hayes JM, Spyroulias GA, Leonidas DD

Abstract
A member of Ribonuclease A superfamily, human Angiogenin (hAng) is a potent angiogenic factor. Heteronuclear NMR spectroscopy combined with induced-fit docking revealed a dual binding mode for the most antiangiogenic compound of a series of ribofuranosyl pyrimidine nucleosides that strongly inhibit hAng's angiogenic activity in vivo. While modelling suggests the potential of a simultaneous binding of the inhibitors at the active and cell binding sites, NMR indicates greater affinity for the cell binding site than for the active site. Additionally, a 100 nanoseconds molecular dynamics simulation have confirmed the stability of the binding at the cell-binding site with the predicted protein-ligand interactions in excellent agreement with the NMR data. This is the first time that a nucleoside inhibitor is reported to inhibit completely the angiogenic activity of hAng in vivo by exerting dual inhibitory activity on hAng, blocking both the entrance of hAng into the cell and the ribonucleolytic activity.

PMID: 29314771 [PubMed - as supplied by publisher]

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