Structure of PDB 5phn Chain A Binding Site BS02

Receptor Information
>5phn 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 IDAC6
InChIInChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
InChIKeyTXFPEBPIARQUIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)c1ccc(O)cc1
ACDLabs 10.04O=C(c1ccc(O)cc1)C
OpenEye OEToolkits 1.5.0CC(=O)c1ccc(cc1)O
FormulaC8 H8 O2
NameP-HYDROXYACETOPHENONE
ChEMBLCHEMBL201083
DrugBank
ZINCZINC000000330136
PDB chain5phn 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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PDB5phn A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Resolution1.29 Å
Binding residue
(original residue number in PDB)		Y63 I66 S67 R102 L206
Binding residue
(residue number reindexed from 1)		Y53 I56 S57 R92 L196
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:5phn, PDBe:5phn, PDBj:5phn
PDBsum5phn
PubMed28436492
UniProtQ6B0I6|KDM4D_HUMAN Lysine-specific demethylase 4D (Gene Name=KDM4D)

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