3S91

Crystal Structure of the first bromodomain of human BRD3 in complex with the inhibitor JQ1

PDB DOI: https://doi.org/10.2210/pdb3S91/pdb

Classification: UNKNOWN FUNCTION
Organism(s): Homo sapiens
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2011-05-31 Released: 2011-06-29
Deposition Author(s): Filippakopoulos, P., Picaud, S., Qi, J., Keates, T., Felletar, I., Fedorov, O., Muniz, J., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Weigelt, J., Bountra, C., Bradner, J.E., Knapp, S., Structural Genomics Consortium (SGC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.06 Å
R-Value Free: 0.233
R-Value Work: 0.195
R-Value Observed: 0.197

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

Crystal Structure of the first bromodomain of human BRD3 in complex with the inhibitor JQ1

Filippakopoulos, P., Picaud, S., Qi, J., Keates, T., Felletar, I., Fedorov, O., Muniz, J., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Weigelt, J., Bountra, C., Bradner, J.E., Knapp, S.

To be published.

Macromolecule Content

Total Structure Weight: 15.1 kDa
Atom Count: 993
Modelled Residue Count: 107
Deposited Residue Count: 123
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Bromodomain-containing protein 3	A	123	Homo sapiens	Mutation(s): 0 Gene Names: BRD3, KIAA0043, RING3L
UniProt & NIH Common Fund Data Resources
Find proteins for Q15059 (Homo sapiens) Explore Q15059 Go to UniProtKB: Q15059
PHAROS: Q15059 GTEx: ENSG00000169925
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q15059
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
JQ1 Query on JQ1 Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A]	B [auth A]	(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium C₂₃ H₂₆ Cl N₄ O₂ S DNVXATUJJDPFDM-KRWDZBQOSA-O		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]
IPA Query on IPA Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A]	C [auth A]	ISOPROPYL ALCOHOL C₃ H₈ O KFZMGEQAYNKOFK-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.06 Å
R-Value Free: 0.233
R-Value Work: 0.195
R-Value Observed: 0.197
Space Group: P 6₅ 2 2

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 86.56	α = 90
b = 86.56	β = 90
c = 76.891	γ = 120

Software Package:

Software Name	Purpose
SCALA	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
CrystalClear	data collection
MOSFLM	data reduction

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2011-06-29

Deposition Author(s):

Structural Genomics Consortium (SGC)

Revision History (Full details and data files)

Version 1.0: 2011-06-29
Type: Initial release
Version 1.1: 2011-07-13
Changes: Version format compliance
Version 1.2: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description

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3S91

Crystal Structure of the first bromodomain of human BRD3 in complex with the inhibitor JQ1

Crystal Structure of the first bromodomain of human BRD3 in complex with the inhibitor JQ1

Entity ID: 1

UniProt & NIH Common Fund Data Resources

Entity Groups

Sequence Annotations

Expand

Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)