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Structure paper

TitleMapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 15416-15432, Year 2022
Publish dateSep 15, 2021 (structure data deposition date)
AuthorsDavison, G. / Martin, M.P. / Turberville, S. / Dormen, S. / Heath, R. / Heptinstall, A.B. / Lawson, M. / Miller, D.C. / Ng, Y.M. / Sanderson, J.N. ...Davison, G. / Martin, M.P. / Turberville, S. / Dormen, S. / Heath, R. / Heptinstall, A.B. / Lawson, M. / Miller, D.C. / Ng, Y.M. / Sanderson, J.N. / Hope, I. / Wood, D.J. / Cano, C. / Endicott, J.A. / Hardcastle, I.R. / Noble, M.E.M. / Waring, M.J.
External linksJ. Med. Chem. / PubMed:36367089
MethodsX-ray diffraction
Resolution0.988 - 2.52 Å
Structure data

PDB-7ppx:
ATAD2 in complex with FragLite3
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-7qu7:
ATAD2 in complex with FragLite16
Method: X-RAY DIFFRACTION / Resolution: 2.13 Å

PDB-7quk:
ATAD2 in complex with FragLite1
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-7qum:
ATAD2 in complex with FragLite2
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7qwo:
ATAD2 in complex with FragLite6
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7qx1:
ATAD2 in complex with FragLite7
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

PDB-7qxt:
ATAD2 in complex with FragLite10
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-7qyk:
ATAD2 in complex with FragLite18
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-7qyl:
ATAD2 in complex with FragLite23
Method: X-RAY DIFFRACTION / Resolution: 1.44 Å

PDB-7qzm:
ATAD2 in complex with FragLite28
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-7qzy:
ATAD2 in complex with FragLite29
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-7qzz:
ATAD2 in complex with FragLite31
Method: X-RAY DIFFRACTION / Resolution: 2.52 Å

PDB-7r00:
ATAD2 in complex with FragLite33
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-7r05:
ATAD2 in complex with PepLite-Ile
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-7r0y:
ATAD2 in complex with PepLite-Glu
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-7z9h:
ATAD2 in complex with PepLite-Asp
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

PDB-7z9i:
ATAD2 in complex with PepLite-Ala
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7z9j:
ATAD2 in complex with PepLite-Gly
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7z9n:
ATAD2 in complex with PepLite-Val
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

PDB-7z9o:
ATAD2 in complex with PepLite-Tyr
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-7z9s:
ATAD2 in complex with PepLite-Arg
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7z9u:
ATAD2 in complex with Acetyl-Lys
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-7z9w:
BRD4 in complex with FragLite1
Method: X-RAY DIFFRACTION / Resolution: 0.988 Å

PDB-7z9y:
BRD4 in complex with FragLite2
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-7za6:
BRD4 in complex with FragLite4
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7za7:
BRD4 in complex with FragLite5
Method: X-RAY DIFFRACTION / Resolution: 1.06 Å

PDB-7za8:
BRD4 in complex with FragLite6
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-7za9:
BRD4 in complex with FragLite7
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-7zaa:
BRD4 in complex with FragLite11
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7zad:
BRD4 in complex with FragLite12
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-7zae:
BRD4 in complex with FragLite15
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-7zaj:
BRD4 in complex with FragLite16
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7zaq:
BRD4 in complex with FragLite19
Method: X-RAY DIFFRACTION / Resolution: 1.11 Å

PDB-7zar:
BRD4 in complex with FragLite18
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-7zat:
BRD4 in complex with FragLite20
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7ze6:
BRD4 in complex with FragLite10
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-7ze7:
BRD4 in complex with FragLite21
Method: X-RAY DIFFRACTION / Resolution: 1.23 Å

PDB-7zef:
BRD4 in complex with FragLite22
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7zen:
BRD4 in complex with FragLite23
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-7zfn:
BRD4 in complex with FragLite24
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7zfo:
BRD4 in complex with FragLite28
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-7zfs:
BRD4 in complex with FragLite32
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-7zft:
BRD4 in complex with FragLite33
Method: X-RAY DIFFRACTION / Resolution: 1.28 Å

PDB-7zfu:
BRD4 in complex with PepLite-Pro
Method: X-RAY DIFFRACTION / Resolution: 1.29 Å

PDB-7zfv:
BRD4 in complex with PepLite-Ala
Method: X-RAY DIFFRACTION / Resolution: 1.37 Å

PDB-7zfy:
BRD4 in complex with PepLite-Gly
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7zfz:
BRD4 in complex with PepLite-Val
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-7zg1:
BRD4 in complex with PepLite-Tyr
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-7zg2:
BRD4 in complex with Acetyl-Lys
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-7ZX:
4-bromanyl-1,2-oxazole

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-HH8:
4-bromanyl-1,8-naphthyridine

ChemComp-BYZ:
4-bromo-1H-pyrazole

ChemComp-PYZ:
4-IODOPYRAZOLE

ChemComp-HGQ:
4-bromanyl-1~{H}-pyridin-2-one

ChemComp-HHQ:
4-iodanyl-3~{H}-pyridin-2-one

ChemComp-1P8:
6-bromo-1,3-dihydro-2H-indol-2-one

ChemComp-IJF:
(4-bromanylpyridin-2-yl)methanol

ChemComp-UU1:
2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol

ChemComp-UUS:
4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one

ChemComp-V3U:
4-bromanyl-1-(2-methoxyethyl)pyridin-2-one

ChemComp-HHT:
2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid

ChemComp-HWC:
3-azanyl-5-bromanyl-1-methyl-pyridin-2-one

ChemComp-HQX:
(2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide

ChemComp-HNU:
(2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide

ChemComp-IIV:
(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide

ChemComp-IJR:
(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide

ChemComp-IIY:
(~{N}~{E})-2-acetamido-~{N}-prop-2-enylidene-ethanamide

ChemComp-IJ3:
(2~{S})-2-acetamido-~{N}-(3-bromanylpropyl)-3-methyl-butanamide

ChemComp-IK3:
(2~{S})-2-acetamido-3-(4-hydroxyphenyl)-~{N}-prop-2-enyl-propanamide

ChemComp-IJI:
(2~{S})-2-acetamido-5-carbamimidamido-~{N}-prop-2-enyl-pentanamide

ChemComp-ARG:
ARGININE

ChemComp-8WS:
(2S)-2,6-diacetamido-N-methyl-hexanamide

ChemComp-GOL:
GLYCEROL

ChemComp-HEW:
4-bromanylpyridin-2-amine

ChemComp-IIS:
4-iodanylpyridin-2-amine

ChemComp-IJX:
~{N}-(4-bromophenyl)ethanamide

ChemComp-IJL:
4-iodanylbenzamide

ChemComp-IJO:
4-bromanyl-2-methoxy-pyridine

ChemComp-3Z7:
4-bromo-2-methoxyphenol

ChemComp-IJU:
4-bromanyl-2-(methoxymethyl)pyridine

ChemComp-UUJ:
5-bromo-2-hydroxybenzonitrile

ChemComp-UUG:
(4-bromo-2-methoxyphenyl)methanol

ChemComp-IT4:
4-bromanyl-2-oxidanyl-benzoic acid

ChemComp-IS0:
4-bromanyl-1,2-dimethoxy-benzene

ChemComp-IS6:
(2R)-N-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide

ChemComp-ISK:
2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide

ChemComp-IT8:
(2R)-2-acetamido-N-(3-bromanylprop-2-ynyl)-3-methyl-butanamide

ChemComp-T9J:
Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / Transcription regulation / Activator / Hydrolase / Nucleotide-binding / Fragment binding / inhibitor / ATAD2 / FRAGMENT / BROMODOMAIN / FRAGLITE / BRD4 / FragLites / anomalous / Fragment screening

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