STRUCTURAL BIOLOGY & CHEMICAL EVIDENCEDataset v1.2 · Phase 6D · Comparative experimental recognition environments

Experimental structure

9FOE

Crystal structure of the PWWP1 domain of NSD2 bound by compound 7.

Co-Crystals PWWP coordinates observed X-RAY DIFFRACTION

Original coordinates

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PDB deposition
9FOE Deposited model
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Coordinate coverage

Mapped chains

1 chain / domain rows

Label and author chain identifiers are kept separately. Observed Cα counts refer to each mapped annotation core.

ProteinLabel chainAuthor chainDomainObserved Cα / coreObserved substitutions
NSD2A["A"]UP:O96028:PWWP158 / 651

Chemical identity

Chemical components and interpretation

2 component records
CCDNameRoleFull InChIKey
A1IEF1-[[(2~{S})-1-[4-[ethyl(pyridin-4-ylmethyl)amino]-6-methyl-pyrimidin-2-yl]pyrrolidin-2-yl]methyl]ureaexperimentally studied ligand
functional
HHACEXLLNHJLFT-INIZCTEOSA-N
HOHWATERsolvent
incidental
XLYOFNOQVPJJNP-UHFFFAOYSA-N

Geometry, with defined scope

Independent contact evidence

Inspect 1 retained contact records
CCD / instanceProtein chainContact classMinimum core / broader domain distance Å
A1IEF · BNSD2 · Anative annotation core contact3.12 / 3.12

Biological partners

No curated macromolecular partner record.

Source interpretation

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retain with stated interpretation/caveats. Co-crystal supported, but core 253–258 and 286 are absent; source sequence also has K256A/K257A/E285A and four additional substitutions. Unsuitable as a complete wild-type pocket exemplar.