BMRB Entry 6508

Name: complex structure of PCAF bromodomain with small chemical ligand NP1
Published: 2005-08-19

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PDB ID: 1wug
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR6508
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

complex structure of PCAF bromodomain with small chemical ligand NP1

Deposition date:

2005-02-17

Original release date:

2005-08-19

Authors:

Zeng, L.; Li, J.; Muller, M.; Yan, S.; Mujtaba, S.; Pan, C.; Wang, Z.; Zhou, M.

Citation:

Citation: Zeng, L.; Li, J.; Muller, M.; Yan, S.; Mujtaba, S.; Pan, C.; Wang, Z.; Zhou, M.. "Selective small molecules blocking HIV-1 Tat and coactivator PCAF association" J. Am. Chem. Soc. 127(8), 2376-2377 (2005).
PubMed: 15724976

Assembly members:

Assembly members:
Histone acetylatransferase PCAF (E.C.2.3.1.48), polymer, 118 residues, Formula weight is not available
CALCIUM (II) ION, non-polymer, Formula weight is not available
NP1, non-polymer, 209.245 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homon sapiens

Experimental source:

Experimental source: Production method: recombinant technology

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Histone acetylatransferase PCAF (E.C.2.3.1.48): GSHMSKEPRDPDQLYSTLKS ILQQVKSHQSAWPFMEPVKR TEAPGYYEVIRFPMDLKTMS ERLKNRYYVSKKLFMADLQR VFTNCKEYNPPESEYYKCAN ILEKFFFSKIKEAGLIDK

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1
- chemical_shift_set_2

Data type	Count
13C chemical shifts	408
15N chemical shifts	107
1H chemical shifts	765

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Histone acetylatransferase	1
2	CALCIUM (II) ION	2
3	NP1	3

Entities:

Entity 1, Histone acetylatransferase 118 residues - Formula weight is not available

1

GLY

SER

HIS

MET

SER

LYS

GLU

PRO

ARG

ASP

2

PRO

ASP

GLN

LEU

TYR

SER

THR

LEU

LYS

SER

3

ILE

LEU

GLN

VAL

LYS

SER

HIS

GLN

SER

4

ALA

TRP

PRO

PHE

MET

GLU

PRO

VAL

LYS

ARG

5

THR

GLU

ALA

PRO

GLY

TYR

GLU

VAL

ILE

6

ARG

PHE

PRO

MET

ASP

LEU

LYS

THR

MET

SER

7

GLU

ARG

LEU

LYS

ASN

ARG

TYR

VAL

SER

8

LYS

LEU

PHE

MET

ALA

ASP

LEU

GLN

ARG

9

VAL

PHE

THR

ASN

CYS

LYS

GLU

TYR

ASN

PRO

10

PRO

GLU

SER

GLU

TYR

LYS

CYS

ALA

ASN

11

ILE

LEU

GLU

LYS

PHE

SER

LYS

ILE

12

LYS

GLU

ALA

GLY

LEU

ILE

ASP

LYS

Entity 2, CALCIUM (II) ION 1 residues - CA1 - Formula weight is not available

1

CA_2+

Entity 3, NP1 - C10 H15 N3 O2 - 209.245 Da.

1

NP1

Samples:

sample_1: Histone acetylatransferase PCAF (E.C.2.3.1.48) 0.5 mM; phosphate buffer 100 mM; DTT 5 mM; D2O 10%

sample_cond_1: pH: 6.5; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D 15N-separated NOESY	not available	not available	not available
3D 13C-separated NOESY	not available	not available	not available
3D 13C SEPARATED FILTERED NOESY	not available	not available	not available

Software:

X-PLOR v3.851 - refinement

NMR spectrometers:

Bruker DRX 600 MHz

BMRB	4312 6507
PDB	1JM4 1N72 1WUG 1WUM 1ZS5 2RNW 2RNX 3GG3
DBJ	BAI45566
GB	AAH60823 AAH70075 EAW64305 EHH16790 EHH51702
REF	NP_003875 XP_001086807 XP_002814059 XP_003257301 XP_003480051
SP	Q92831
AlphaFold	Q92831 Q92831