Structure of PDB 4j8u Chain H Binding Site BS03

Receptor Information

>4j8u Chain H (length=95) Species: 8355 (Xenopus laevis)

KTRKESYAIYVYKVLKQVHPDTGISSKAMSIMNSFVNDVFERIAGEASRL
AHYNKRSTITSREIQTAVRLLLPGELAKHAVSEGTKAVTKYTSAK

Ligand information

• Ligand ID: ELJ
• InChI: InChI=1S/C12H10N2S.C10H14.ClH.Os/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10;1-8(2)10-6-4-9(3)5-7-10;;/h1-9H,(H,14,15);4-8H,1-3H3;1H;/q;;;+1/p-1
• InChIKey: CSBMINAMHOZLQK-UHFFFAOYSA-M
• SMILES:
  CACTVS 3.370: CC(C)c1ccc(C)cc1.Cl[Os]|2|S=C(Nc3ccccc3)c4ccccn|24
  ACDLabs 12.01: Cl[Os]2S=C(c1ccccn12)Nc3ccccc3.c1cc(ccc1C(C)C)C
  OpenEye OEToolkits 1.7.6: Cc1ccc(cc1)C(C)C.c1ccc(cc1)NC2=[S][Os]([N]3=C2C=CC=C3)Cl
• Formula: C22 H24 Cl N2 Os S
• Name: chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)osmium(II)
• PDB chain: 4j8u Chain D Residue 1102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4j8u Novel metal(II) arene 2-pyridinecarbothioamides: a rationale to orally active organometallic anticancer agents
• Resolution: 2.38 Å
• Binding residue (original residue number in PDB): K31 E68
• Binding residue (residue number reindexed from 1): K4 E41
• 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

Cellular Component

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

External links

• PDB: RCSB:4j8u, PDBe:4j8u, PDBj:4j8u
• PDBsum: 4j8u
• UniProt: P02281|H2B11_XENLA Histone H2B 1.1