6FIC | pdb_00006fic

Bivalent Inhibitor UNC4512 Bound to the TAF1 Bromodomain Tandem

PDB DOI: https://doi.org/10.2210/pdb6FIC/pdb

Classification: GENE REGULATION
Organism(s): Homo sapiens
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2018-01-17 Released: 2018-01-31
Deposition Author(s): Mathea, S., Suh, J.L., Salah, E., Tallant, C., Siejka, P., Pike, A.C.W., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., James, L.I., Frye, S.V., Knapp, S.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.18 Å
R-Value Free:
0.236 (Depositor), 0.240 (DCC)
R-Value Work:
0.201 (Depositor), 0.210 (DCC)
R-Value Observed:
0.203 (Depositor)

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Bivalent Inhibitor UNC4512 Bound to the TAF1 Bromodomain Tandem

Mathea, S., Suh, J.L., Salah, E., Tallant, C., Siejka, P., Pike, A.C.W., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., James, L.I., Frye, S.V., Knapp, S.

To be published.

Macromolecule Content

Total Structure Weight: 36.24 kDa
Atom Count: 2,122
Modelled Residue Count: 245
Deposited Residue Count: 280
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Transcription initiation factor TFIID subunit 1	A [auth T]	280	Homo sapiens	Mutation(s): 0 Gene Names: TAF1, BA2R, CCG1, CCGS, TAF2A EC: 2.3.1.48 (PDB Primary Data), 2.7.11.1 (PDB Primary Data)
UniProt & NIH Common Fund Data Resources
Find proteins for P21675 (Homo sapiens) Explore P21675 Go to UniProtKB: P21675
PHAROS: P21675 GTEx: ENSG00000147133
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P21675
Sequence Annotations Expand
Reference Sequence LOADING

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
DKH (Subject of Investigation/LOI) Query on DKH Download Ideal Coordinates CCD File SDF format, chain B [auth T] SDF format, chain C [auth T] MOL2 format, chain B [auth T] MOL2 format, chain C [auth T] mmCIF format, chain B [auth T] mmCIF format, chain C [auth T]	B [auth T], C [auth T]	3-azanyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-azanyl-1-[[2-[[3-methyl-6-[4-methyl-3-(methylsulfonyl-$l^{2}-azanyl)cyclohexa-1,3,5-trien-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-$l^{2}-azanyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[3-[[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]-3-oxidanylidene-propyl]propanamide C₇₆ H₁₀₅ N₁₈ O₂₇ S₂ PSQFSMQXCFCIIU-UHFFFAOYSA-N		Interactions Focus chain B [auth T] Focus chain C [auth T] Interactions & Density Focus chain B [auth T] Focus chain C [auth T]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.18 Å
R-Value Free: 0.236 (Depositor), 0.240 (DCC)
R-Value Work: 0.201 (Depositor), 0.210 (DCC)
R-Value Observed: 0.203 (Depositor)

Space Group: P 3₂ 2 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 113.573	α = 90
b = 113.573	β = 90
c = 72.592	γ = 120

Software Package:

Software Name	Purpose
REFMAC	refinement
xia2	data reduction
xia2	data scaling
PHASER	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2018-01-31

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2018-01-31
Type: Initial release
Version 1.1: 2019-03-06
Changes: Data collection
Version 1.2: 2024-01-17
Changes: Data collection, Database references, Refinement description