BMRB Entry 6507

Name: Complex structure of PCAF bromodomain with small chemical ligand NP2
Published: 2005-08-19

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PDB ID: 1wum
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR6507
MolProbity Validation Chart

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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:

Complex structure of PCAF bromodomain with small chemical ligand NP2

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, 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
CA, non-polymer, 40.078 Da.
NPP, non-polymer, 395.433 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo 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	404
15N chemical shifts	107
1H chemical shifts	757

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	NPP	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 - Ca - 40.078 Da.

1

CA

Entity 3, NPP - C17 H27 N6 O5 - 395.433 Da.

1

NPP

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	sample_1	not available	sample_cond_1
3D 13C-separated NOESY	sample_1	not available	sample_cond_1
3D 13C SEPARATED FILTERED NOESY	sample_1	not available	sample_cond_1
2D TOCSY	sample_1	not available	sample_cond_1

Software:

X-PLOR v3.851 - refinement

ARIA v2.0 - refinement

NMR spectrometers:

Bruker DRX 600 MHz

BMRB	4312 6508
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