Structure of PDB 5pha Chain A Binding Site BS02

Receptor Information
>5pha 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 IDMEW
InChIInChI=1S/C9H8N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)
InChIKeyFIEYHAAMDAPVCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC1=Nc2ccccc2C(=O)N1
ACDLabs 12.01O=C1c2ccccc2N=C(N1)C
FormulaC9 H8 N2 O
Name2-methylquinazolin-4(3H)-one
ChEMBLCHEMBL395092
DrugBank
ZINCZINC000008793749
PDB chain5pha 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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PDB5pha A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		C310 S311 Y333 W336 K337 Q340
Binding residue
(residue number reindexed from 1)		C300 S301 Y323 W326 K327 Q330
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:5pha, PDBe:5pha, PDBj:5pha
PDBsum5pha
PubMed28436492
UniProtQ6B0I6|KDM4D_HUMAN Lysine-specific demethylase 4D (Gene Name=KDM4D)

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