Structure of PDB 5fpa Chain A Binding Site BS03

Receptor Information
>5fpa Chain A (length=328) 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
SCGEARFSMDAFVRILQPERYDLWKRGQ
Ligand information
Ligand IDN5J
InChIInChI=1S/C7H5N3O/c11-7-5-1-2-8-3-6(5)9-4-10-7/h1-4H,(H,9,10,11)
InChIKeyQMOPAFMMLWUTKI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cncc2c1C(=O)NC=N2
CACTVS 3.385O=C1NC=Nc2cnccc12
FormulaC7 H5 N3 O
Name3H-pyrido[3,4-d]pyrimidin-4-one
ChEMBLCHEMBL3770256
DrugBank
ZINCZINC000020981109
PDB chain5fpa Chain A Residue 1342 [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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PDB5fpa Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Y136 Y181 F189 H192 K210 W212 H280
Binding residue
(residue number reindexed from 1)		Y126 Y171 F179 H182 K200 W202 H270
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:5fpa, PDBe:5fpa, PDBj:5fpa
PDBsum5fpa
PubMed26771107
UniProtQ6B0I6|KDM4D_HUMAN Lysine-specific demethylase 4D (Gene Name=KDM4D)

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