Structure of PDB 5phb Chain A Binding Site BS03

Receptor Information
>5phb 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 ID8P1
InChIInChI=1S/C10H11NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3,11H2
InChIKeyBEVVUJBVEXJGKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1N)CCCC2=O
CACTVS 3.385Nc1ccc2C(=O)CCCc2c1
FormulaC10 H11 N O
Name6-azanyl-3,4-dihydro-2~{H}-naphthalen-1-one
ChEMBL
DrugBank
ZINCZINC000004271926
PDB chain5phb Chain A Residue 417 [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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PDB5phb A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Resolution1.338 Å
Binding residue
(original residue number in PDB)		H90 Y136 F189 A190 H192 K245
Binding residue
(residue number reindexed from 1)		H80 Y126 F179 A180 H182 K235
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:5phb, PDBe:5phb, PDBj:5phb
PDBsum5phb
PubMed28436492
UniProtQ6B0I6|KDM4D_HUMAN Lysine-specific demethylase 4D (Gene Name=KDM4D)

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