Structure of PDB 4j8w Chain B Binding Site BS03

Receptor Information

>4j8w Chain B (length=82) Species: 8355 (Xenopus laevis)

VLRDNIQGITKPAIRRLARRGGVKRISGLIYEETRGVLKVFLENVIRDAV
TYTEHAKRKTVTAMDVVYALKRQGRTLYGFGG

Ligand information

• Ligand ID: 1MK
• InChI: InChI=1S/C12H9FN2S.C10H14.ClH.Os/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11;1-8(2)10-6-4-9(3)5-7-10;;/h1-8H,(H,15,16);4-8H,1-3H3;1H;/q;;;+1/p-1
• InChIKey: BSRBCHDQAAJOCM-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(C)C12=CC=C([Os]1([N]3=C(C=CC=C3)C(=S)Nc4ccc(cc4)F)Cl)(C=C2)C
  CACTVS 3.370: CC(C)c12|[Os](Cl)(|n3ccccc3C(=S)Nc4ccc(F)cc4)|c(C)(cc1)cc2
  ACDLabs 12.01: Fc1ccc(cc1)NC(=S)c2n(cccc2)[Os]4(Cl)C=3(C=CC4(=CC=3)C(C)C)C
• Formula: C22 H23 Cl F N2 Os S
• Name: chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II)
• PDB chain: 4j8w Chain D Residue 1102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4j8w Novel metal(II) arene 2-pyridinecarbothioamides: a rationale to orally active organometallic anticancer agents
• Resolution: 2.41 Å
• Binding residue (original residue number in PDB): M84 Y88
• Binding residue (residue number reindexed from 1): M64 Y68
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0005515 protein binding
• GO:0030527 structural constituent of chromatin
• GO:0046982 protein heterodimerization activity

Biological Process

• GO:0006334 nucleosome assembly

Cellular Component

• GO:0000786 nucleosome
• GO:0005634 nucleus
• GO:0005694 chromosome

External links

• PDB: RCSB:4j8w, PDBe:4j8w, PDBj:4j8w
• PDBsum: 4j8w
• UniProt: P62799|H4_XENLA Histone H4