Structure of PDB 5ph6 Chain A Binding Site BS03

Receptor Information
>5ph6 Chain A (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQNPNCNIMIFHPTKEEFNDFDKYIAYMESQGAHRAGLAKIIPPKEWKAR
ETYDNISEILIATPLQQVASGRAGVFTQYHKKKKAMTVGEYRHLANSKKY
QTPPHQNFEDLERKYWKNRIYNSPIYGADISGSLFDENTKQWNLGHLGTI
QDLLEKECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHLGEPK
TWYVVPPEHGQRLERLARELFPGSSRGCGAFLRHKVALISPTVLKENGIP
FNRITQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMASQC
SCGEARVTFSMDAFVRILQPERYDLWKRGQD
Ligand information
Ligand IDISN
InChIInChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
InChIKeyJXDYKVIHCLTXOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1Nc2ccccc2C1=O
ACDLabs 10.04O=C2c1ccccc1NC2=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)C(=O)N2
FormulaC8 H5 N O2
NameISATIN
ChEMBLCHEMBL326294
DrugBankDB02095
ZINCZINC000002047514
PDB chain5ph6 Chain A Residue 416 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ph6 A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Resolution1.742 Å
Binding residue
(original residue number in PDB)		C168 I301 K305
Binding residue
(residue number reindexed from 1)		C158 I291 K295
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G174 Y181 H192 E194 H280 A292
Catalytic site (residue number reindexed from 1) G164 Y171 H182 E184 H270 A282
Enzyme Commision number 1.14.11.66: [histone H3]-trimethyl-L-lysine(9) demethylase.
External links
PDB RCSB:5ph6, PDBe:5ph6, PDBj:5ph6
PDBsum5ph6
PubMed28436492
UniProtQ6B0I6|KDM4D_HUMAN Lysine-specific demethylase 4D (Gene Name=KDM4D)

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