9GEJ | pdb_00009gej

Crystal structure of CREBBP bromodomain in complex with (2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione

PDB DOI: https://doi.org/10.2210/pdb9GEJ/pdb

Classification: TRANSFERASE
Organism(s): Homo sapiens
Expression System: Escherichia coli BL21
Mutation(s): No

Deposited: 2024-08-07 Released: 2025-08-20
Deposition Author(s): Amann, M., Boyd, A., Einsle, O., Guenther, S., Moroglu, M., Conway, S.
Funding Organization(s): German Research Foundation (DFG), Other government

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.84 Å
R-Value Free:
0.220 (Depositor), 0.221 (DCC)
R-Value Work:
0.192 (Depositor), 0.193 (DCC)
R-Value Observed:
0.193 (Depositor)

Starting Model: experimental
View more details

wwPDB Validation 3D Report Full Report

This is version 1.0 of the entry. See complete history.

Literature

Crystal structure of CREBBP bromodomain in complex with (2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione

Amann, M., Boyd, A., Einsle, O., Guenther, S., Moroglu, M., Conway, S.

To be published.

Macromolecule Content

Total Structure Weight: 104.24 kDa
Atom Count: 8,082
Modeled Residue Count: 804
Deposited Residue Count: 833
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
CREBBP	A, B, C, D, E A, B, C, D, E, F, G	119	Homo sapiens	Mutation(s): 0 EC: 2.3.1.48 (PDB Primary Data), 2.3.1 (PDB Primary Data)
UniProt & NIH Common Fund Data Resources
Find proteins for Q92793 (Homo sapiens) Explore Q92793 Go to UniProtKB: Q92793
PHAROS: Q92793 GTEx: ENSG00000005339
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q92793
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
A1IKJ (Subject of Investigation/LOI) Query on A1IKJ Download Ideal Coordinates CCD File SDF format, chain H [auth A] SDF format, chain L [auth B] SDF format, chain P [auth D] SDF format, chain S [auth E] SDF format, chain U [auth F] SDF format, chain W [auth G] SDF format, chain X [auth G] MOL2 format, chain H [auth A] MOL2 format, chain L [auth B] MOL2 format, chain P [auth D] MOL2 format, chain S [auth E] MOL2 format, chain U [auth F] MOL2 format, chain W [auth G] MOL2 format, chain X [auth G] mmCIF format, chain H [auth A] mmCIF format, chain L [auth B] mmCIF format, chain P [auth D] mmCIF format, chain S [auth E] mmCIF format, chain U [auth F] mmCIF format, chain W [auth G] mmCIF format, chain X [auth G]	H [auth A] L [auth B] P [auth D] S [auth E] U [auth F] H [auth A], L [auth B], P [auth D], S [auth E], U [auth F], W [auth G], X [auth G]	2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione C₃₀ H₃₆ N₄ O₄ WPYRAXHAMJSHGF-WDLGKARFSA-N		Interactions Focus chain H [auth A] Focus chain L [auth B] Focus chain P [auth D] Focus chain S [auth E] Focus chain U [auth F] Focus chain W [auth G] Focus chain X [auth G] Interactions & Density Focus chain H [auth A] Focus chain L [auth B] Focus chain P [auth D] Focus chain S [auth E] Focus chain U [auth F] Focus chain W [auth G] Focus chain X [auth G]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain J [auth A] SDF format, chain K [auth A] SDF format, chain M [auth B] SDF format, chain N [auth B] SDF format, chain O [auth C] SDF format, chain Q [auth D] SDF format, chain R [auth D] SDF format, chain T [auth E] SDF format, chain V [auth F] SDF format, chain Y [auth G] SDF format, chain I [auth A] MOL2 format, chain J [auth A] MOL2 format, chain K [auth A] MOL2 format, chain M [auth B] MOL2 format, chain N [auth B] MOL2 format, chain O [auth C] MOL2 format, chain Q [auth D] MOL2 format, chain R [auth D] MOL2 format, chain T [auth E] MOL2 format, chain V [auth F] MOL2 format, chain Y [auth G] MOL2 format, chain I [auth A] mmCIF format, chain J [auth A] mmCIF format, chain K [auth A] mmCIF format, chain M [auth B] mmCIF format, chain N [auth B] mmCIF format, chain O [auth C] mmCIF format, chain Q [auth D] mmCIF format, chain R [auth D] mmCIF format, chain T [auth E] mmCIF format, chain V [auth F] mmCIF format, chain Y [auth G] mmCIF format, chain I [auth A]	I [auth A] J [auth A] K [auth A] M [auth B] N [auth B] I [auth A], J [auth A], K [auth A], M [auth B], N [auth B], O [auth C], Q [auth D], R [auth D], T [auth E], V [auth F], Y [auth G]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain I [auth A] Focus chain J [auth A] Focus chain K [auth A] Focus chain M [auth B] Focus chain N [auth B] Focus chain O [auth C] Focus chain Q [auth D] Focus chain R [auth D] Focus chain T [auth E] Focus chain V [auth F] Focus chain Y [auth G] Interactions & Density Focus chain I [auth A] Focus chain J [auth A] Focus chain K [auth A] Focus chain M [auth B] Focus chain N [auth B] Focus chain O [auth C] Focus chain Q [auth D] Focus chain R [auth D] Focus chain T [auth E] Focus chain V [auth F] Focus chain Y [auth G]