BMRB Entry 31247

Name: Immature HIV-1 CACTD-SP1 lattice with Maturation inhibitor PF-46396 (S) and Inositol hexakisphosphate (IP6)
Published: 2025-10-07

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PDB ID: 9ona
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31247
MolProbity Validation Chart

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NMR-STAR v3 text file.
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Immature HIV-1 CACTD-SP1 lattice with Maturation inhibitor PF-46396 (S) and Inositol hexakisphosphate (IP6)

Deposition date:

2025-05-14

Original release date:

2025-10-07

Authors:

Zadorozhnyi, R.; Quinn, C.; Zadrozny, K.; Ablan, S.; Kennedy, B.; Yap, G.; Sanner, D.; Kraml, C.; Freed, E.; Ganser-Pornillos, B.; Pornillos, O.; Gronenborn, A.; Polenova, T.

Citation:

Citation: Zadorozhnyi, R.; Quinn, C.; Zadrozny, K.; Ablan, S.; Kennedy, B.; Yap, G.; Sanner, D.; Kraml, C.; Freed, E.; Ganser-Pornillos, B.; Pornillos, O.; Gronenborn, A.; Polenova, T.. "Structural Basis for HIV-1 Maturation Inhibition by PF-46396 Determined by MAS NMR." J. Am. Chem. Soc. 147, 34487-34497 (2025).
PubMed: 40924873

Assembly members:

Assembly members:
entity_1, polymer, 102 residues, 11094.672 Da.
entity_IHP, non-polymer, 660.035 Da.
entity_A1CCZ, non-polymer, 454.527 Da.

Natural source:

Natural source: Common Name: HIV-1 Taxonomy ID: 11698 Superkingdom: Viruses Kingdom: not available Genus/species: Lentivirus HIV-1

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GGSPTSILDIRQGPKEPFRD YVDRFYKTLRAEQASQEVKN WMTETLLVQNANPDCKTILK ALGPGATLEEMMTACQGVGG PGHKARVLAEAMSQVTNTAT IM

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	410
15N chemical shifts	93
1H chemical shifts	17

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	1
3	unit_3	1
4	unit_4	1
5	unit_5	1
6	unit_6	1
7	unit_7	2
8	unit_8	3

Entities:

Entity 1, unit_1 102 residues - 11094.672 Da.

1

GLY

SER

PRO

THR

SER

ILE

LEU

ASP

ILE

2

ARG

GLN

GLY

PRO

LYS

GLU

PRO

PHE

ARG

ASP

3

TYR

VAL

ASP

ARG

PHE

TYR

LYS

THR

LEU

ARG

4

ALA

GLU

GLN

ALA

SER

GLN

GLU

VAL

LYS

ASN

5

TRP

MET

THR

GLU

THR

LEU

VAL

GLN

ASN

6

ALA

ASN

PRO

ASP

CYS

LYS

THR

ILE

LEU

LYS

7

ALA

LEU

GLY

PRO

GLY

ALA

THR

LEU

GLU

8

MET

THR

ALA

CYS

GLN

GLY

VAL

GLY

9

PRO

GLY

HIS

LYS

ALA

ARG

VAL

LEU

ALA

GLU

10

ALA

MET

SER

GLN

VAL

THR

ASN

THR

ALA

THR

11

ILE

MET

Entity 2, unit_7 - 660.035 Da.

1

IHP

Entity 3, unit_8 - 454.527 Da.

1

A1CCZ

Samples:

sample_1: HIV-1 capsid C-terminal domain, [U-100% 13C; U-100% 15N], 400 uM; PF-46396 (racemic) 360 uM; INOSITOL HEXAKISPHOSPHATE 400 uM

sample_2: HIV-1 capsid C-terminal domain, [U-13C; U-15N; U-2H], 400 uM; PF-46396 (racemic) 360 uM; INOSITOL HEXAKISPHOSPHATE 400 uM

sample_3: HIV-1 capsid C-terminal domain, [U-100% 13C; U-100% 15N], 400 uM; INOSITOL HEXAKISPHOSPHATE 400 uM; PF-46396 (S) 360 uM

sample_conditions_1: ionic strength: 250 mM; pH: 8.0; pressure: 1 atm; temperature: 277 K

sample_conditions_2: ionic strength: 250 mM; pH: 8.0; pressure: 1 atm; temperature: 310 K

sample_conditions_3: ionic strength: 250 mM; pH: 8.0; pressure: 1 atm; temperature: 306 K

sample_conditions_4: ionic strength: 250 mM; pH: 8.0; pressure: 1 atm; temperature: 288 K

sample_conditions_5: ionic strength: 250 mM; pH: 8.0; pressure: 1 atm; temperature: 263 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D CORD 50 ms	sample_1	isotropic	sample_conditions_1
2D CORD 50 ms	sample_1	isotropic	sample_conditions_1
2D CORD 100 ms	sample_1	isotropic	sample_conditions_1
2D CORD 250 ms	sample_1	isotropic	sample_conditions_1
2D CORD 500 ms	sample_1	isotropic	sample_conditions_1
2D NCACX 50 ms	sample_1	isotropic	sample_conditions_1
2D PAIN-CP	sample_1	isotropic	sample_conditions_1
1D 19F-13C TEDOR	sample_1	isotropic	sample_conditions_2
2D hNH dREDOR-HETCOR	sample_1	isotropic	sample_conditions_3
2D 1H-1H RFDR-dREDOR	sample_1	isotropic	sample_conditions_3
1D 1H-31P CP	sample_1	isotropic	sample_conditions_4
1D 1H-31P direct	sample_1	isotropic	sample_conditions_4
2D 1H-31P HETCOR	sample_1	isotropic	sample_conditions_4
2D 1H-13C HETCOR	sample_2	isotropic	sample_conditions_5
2D 1H-13C HETCOR	sample_2	isotropic	sample_conditions_4
2D CORD 50 ms	sample_3	isotropic	sample_conditions_1
2D CORD 500 ms	sample_3	isotropic	sample_conditions_1
2D 1H-31P HETCOR	sample_3	isotropic	sample_conditions_4
1D 1H-31P direct	sample_3	isotropic	sample_conditions_4
1D 1H-31P CP	sample_3	isotropic	sample_conditions_4

Software:

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation

NMRFAM-SPARKY, Lee, Tonelli and Markley - chemical shift assignment

TopSpin, Bruker Biospin - collection

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

Bruker AVANCE III 850 MHz
Bruker AVANCE III HD 600 MHz
Bruker AVANCE III 500 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks