6O0H

Cryo-EM structure of human ATP-citrate lyase in complex with inhibitor NDI-091143


Experimental Data Snapshot

  • Method: ELECTRON MICROSCOPY
  • Resolution: 3.67 Å
  • Aggregation State: PARTICLE 
  • Reconstruction Method: SINGLE PARTICLE 

wwPDB Validation 3D Report Full Report


This is version 1.1 of the entry. See complete history

Literature

An allosteric mechanism for potent inhibition of human ATP-citrate lyase.

Wei, J.Leit, S.Kuai, J.Therrien, E.Rafi, S.Harwood Jr., H.J.DeLaBarre, B.Tong, L.

(2019) Nature 568: 566-570


Macromolecules

Find similar proteins by: Sequence  |  Structure

Entity ID: 1
MoleculeChainsSequence LengthOrganismDetails
ATP-citrate synthase
A, B, C, D
1116Homo sapiensMutation(s): 0 
Gene Names: ACLY
EC: 2.3.3.8
Find proteins for P53396 (Homo sapiens)
Go to Gene View: ACLY
Go to UniProtKB:  P53396
Small Molecules
Ligands 2 Unique
IDChainsName / Formula / InChI Key2D Diagram3D Interactions
ADP
Query on ADP

Download SDF File 
Download CCD File 
A, B, C, D
ADENOSINE-5'-DIPHOSPHATE
C10 H15 N5 O10 P2
XTWYTFMLZFPYCI-KQYNXXCUSA-N
 Ligand Interaction
LBG
Query on LBG

Download SDF File 
Download CCD File 
A, B, C, D
methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate
C20 H14 Cl F2 N O5 S
YSTSHUWHIDBZAK-UHFFFAOYSA-N
 Ligand Interaction
Experimental Data & Validation

Experimental Data

  • Method: ELECTRON MICROSCOPY
  • Resolution: 3.67 Å
  • Aggregation State: PARTICLE 
  • Reconstruction Method: SINGLE PARTICLE 

Structure Validation

View Full Validation Report or Ramachandran Plots



Entry History & Funding Information

Deposition Data

  • Deposited Date: 2019-02-16 
  • Released Date: 2019-04-17 
  • Deposition Author(s): Wei, J., Tong, L.

Funding OrganizationLocationGrant Number
Other privateUnited StatesNimbus Therapeutics
Other privateUnited StatesSimons Foundation (349247)
National Institutes of Health/National Institute of General Medical SciencesUnited StatesGM103310
Other governmentUnited StatesNYSTAR

Revision History 

  • Version 1.0: 2019-04-17
    Type: Initial release
  • Version 1.1: 2019-05-08
    Type: Data collection, Database references