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- PDB-9mfq: Cat DHX9 in Complex with Compound 10 and ADP -

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Basic information

Entry
Database: PDB / ID: 9mfq
TitleCat DHX9 in Complex with Compound 10 and ADP
ComponentsRNA helicase
KeywordsHYDROLASE / Helicase / DHX9 / Inhibitor / Complex
Function / homology
Function and homology information


3'-5' DNA/RNA helicase activity / regulation of mRNA processing / 3'-5' DNA helicase activity / DNA-templated transcription termination / double-stranded RNA binding / RNA helicase activity / RNA helicase / ribonucleoprotein complex / nucleolus / positive regulation of transcription by RNA polymerase II ...3'-5' DNA/RNA helicase activity / regulation of mRNA processing / 3'-5' DNA helicase activity / DNA-templated transcription termination / double-stranded RNA binding / RNA helicase activity / RNA helicase / ribonucleoprotein complex / nucleolus / positive regulation of transcription by RNA polymerase II / ATP hydrolysis activity / RNA binding / ATP binding / metal ion binding
Similarity search - Function
DHX9, first double-stranded RNA binding domain / DHX9, second double-stranded RNA binding domain / DHX9, DEXH-box helicase domain / : / Helicase associated domain (HA2), ratchet-like / DEAD-box helicase, OB fold / Oligonucleotide/oligosaccharide-binding (OB)-fold / Helicase associated domain (HA2), winged-helix / Helicase-associated domain / Helicase associated domain (HA2) Add an annotation ...DHX9, first double-stranded RNA binding domain / DHX9, second double-stranded RNA binding domain / DHX9, DEXH-box helicase domain / : / Helicase associated domain (HA2), ratchet-like / DEAD-box helicase, OB fold / Oligonucleotide/oligosaccharide-binding (OB)-fold / Helicase associated domain (HA2), winged-helix / Helicase-associated domain / Helicase associated domain (HA2) Add an annotation / Double-stranded RNA binding motif / Double-stranded RNA binding motif / DNA/RNA helicase, ATP-dependent, DEAH-box type, conserved site / DEAH-box subfamily ATP-dependent helicases signature. / Double stranded RNA-binding domain (dsRBD) profile. / Double-stranded RNA-binding domain / DEAD/DEAH box helicase domain / DEAD/DEAH box helicase / Helicase conserved C-terminal domain / helicase superfamily c-terminal domain / Superfamilies 1 and 2 helicase C-terminal domain profile. / Superfamilies 1 and 2 helicase ATP-binding type-1 domain profile. / DEAD-like helicases superfamily / Helicase, C-terminal / Helicase superfamily 1/2, ATP-binding domain / P-loop containing nucleoside triphosphate hydrolase
Similarity search - Domain/homology
: / ADENOSINE-5'-DIPHOSPHATE / ATP-dependent RNA helicase A
Similarity search - Component
Biological speciesFelis catus (domestic cat)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.99 Å
AuthorsLockbaum, G.J. / Lee, Y.-T. / Sickmier, E.A. / Boriack-Sjodin, P.A. / Grigoriu, S.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: J.Med.Chem. / Year: 2025
Title: Discovery of ATX968: An Orally Available Allosteric Inhibitor of DHX9.
Authors: Daniels, M.H. / Castro, J. / Lee, Y.T. / Gotur, D. / Knockenhauer, K.E. / Grigoriu, S. / Lockbaum, G.J. / Cheong, J.E. / Lu, C. / Brennan, D. / Buker, S.M. / Liu, J. / Yao, S. / Sparling, B. ...Authors: Daniels, M.H. / Castro, J. / Lee, Y.T. / Gotur, D. / Knockenhauer, K.E. / Grigoriu, S. / Lockbaum, G.J. / Cheong, J.E. / Lu, C. / Brennan, D. / Buker, S.M. / Liu, J. / Yao, S. / Sparling, B.A. / Sickmier, E.A. / Ribich, S. / Blakemore, S.J. / Silver, S.J. / Boriack-Sjodin, P.A. / Duncan, K.W. / Copeland, R.A.
History
DepositionDec 10, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 7, 2025Provider: repository / Type: Initial release
Revision 1.1May 21, 2025Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: RNA helicase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)116,22014
Polymers114,6051
Non-polymers1,61513
Water2,054114
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)85.730, 85.730, 348.480
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number96
Space group name H-MP43212

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Components

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Protein , 1 types, 1 molecules A

#1: Protein RNA helicase / DEAH box protein 9 / Nuclear DNA helicase II


Mass: 114605.445 Da / Num. of mol.: 1 / Fragment: residues 151-1151
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Felis catus (domestic cat) / Gene: DHX9 / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: M3WPI7, RNA helicase

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Non-polymers , 6 types, 127 molecules

#2: Chemical ChemComp-A1BKZ / N-[3-(methanesulfonamido)phenyl]-4-phenylthiophene-2-carboxamide


Mass: 372.461 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C18H16N2O3S2 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE


Mass: 427.201 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H15N5O10P2 / Comment: ADP, energy-carrying molecule*YM
#4: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#5: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO4
#6: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C2H6O2
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 114 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationN

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.79 Å3/Da / Density % sol: 55.97 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop
Details: 0.15 M Ammonium sulfate, 0.1 M TRIS pH 8, 20% w/v PEG 4000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL02U1 / Wavelength: 0.97918 Å
DetectorType: DECTRIS EIGER2 S 9M / Detector: PIXEL / Date: Nov 11, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.99→43.05 Å / Num. obs: 27613 / % possible obs: 99.9 % / Redundancy: 24.2 % / Rmerge(I) obs: 0.168 / Net I/σ(I): 17.9
Reflection shellResolution: 2.99→3.17 Å / Redundancy: 19.1 % / Rmerge(I) obs: 1.186 / Mean I/σ(I) obs: 2.9 / Num. unique obs: 4318 / % possible all: 99.6

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Processing

Software
NameVersionClassification
Aimlessdata reduction
XDSdata scaling
PHASERphasing
REFMAC5.8.0267refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.99→42.9 Å / Cor.coef. Fo:Fc: 0.925 / Cor.coef. Fo:Fc free: 0.88 / SU B: 18.194 / SU ML: 0.322 / Cross valid method: THROUGHOUT / ESU R Free: 0.435 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.27682 1357 4.9 %RANDOM
Rwork0.2262 ---
obs0.22872 26157 99.78 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 74.333 Å2
Baniso -1Baniso -2Baniso -3
1-1.7 Å2-0 Å2-0 Å2
2--1.7 Å2-0 Å2
3----3.41 Å2
Refinement stepCycle: 1 / Resolution: 2.99→42.9 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6793 0 98 114 7005
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0020.0137042
X-RAY DIFFRACTIONr_bond_other_d0.0010.0156743
X-RAY DIFFRACTIONr_angle_refined_deg1.1591.6499554
X-RAY DIFFRACTIONr_angle_other_deg1.0121.57315532
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.0635855
X-RAY DIFFRACTIONr_dihedral_angle_2_deg28.96322.369363
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.689151212
X-RAY DIFFRACTIONr_dihedral_angle_4_deg11.5611547
X-RAY DIFFRACTIONr_chiral_restr0.0340.2931
X-RAY DIFFRACTIONr_gen_planes_refined0.0020.027840
X-RAY DIFFRACTIONr_gen_planes_other0.0010.021576
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it1.8417.8773426
X-RAY DIFFRACTIONr_mcbond_other1.8377.8763425
X-RAY DIFFRACTIONr_mcangle_it3.19311.814276
X-RAY DIFFRACTIONr_mcangle_other3.19311.8114277
X-RAY DIFFRACTIONr_scbond_it1.5268.1063616
X-RAY DIFFRACTIONr_scbond_other1.5268.1073617
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other2.74212.0915278
X-RAY DIFFRACTIONr_long_range_B_refined5.33991.5467459
X-RAY DIFFRACTIONr_long_range_B_other5.30791.5597445
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.99→3.063 Å
RfactorNum. reflection% reflection
Rfree0.367 104 -
Rwork0.335 1868 -
obs--98.65 %

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