Structure of PDB 4j8w Chain D Binding Site BS03

Receptor Information
>4j8w Chain D (length=95) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTRKESYAIYVYKVLKQVHPDTGISSKAMSIMNSFVNDVFERIAGEASRL
AHYNKRSTITSREIQTAVRLLLPGELAKHAVSEGTKAVTKYTSAK
Ligand information
Ligand ID1MK
InChIInChI=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
InChIKeyBSRBCHDQAAJOCM-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C12=CC=C([Os]1([N]3=C(C=CC=C3)C(=S)Nc4ccc(cc4)F)Cl)(C=C2)C
CACTVS 3.370CC(C)c12|[Os](Cl)(|n3ccccc3C(=S)Nc4ccc(F)cc4)|c(C)(cc1)cc2
ACDLabs 12.01Fc1ccc(cc1)NC(=S)c2n(cccc2)[Os]4(Cl)C=3(C=CC4(=CC=3)C(C)C)C
FormulaC22 H23 Cl F N2 Os S
Namechlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II)
ChEMBL
DrugBank
ZINC
PDB chain4j8w Chain D Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4j8w Novel metal(II) arene 2-pyridinecarbothioamides: a rationale to orally active organometallic anticancer agents
Resolution2.41 Å
Binding residue
(original residue number in PDB)		H79 Y80
Binding residue
(residue number reindexed from 1)		H52 Y53
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4j8w, PDBe:4j8w, PDBj:4j8w
PDBsum4j8w
PubMed
UniProtP02281|H2B11_XENLA Histone H2B 1.1

[Back to BioLiP]