Structure of PDB 5fp7 Chain A Binding Site BS03

Receptor Information
>5fp7 Chain A (length=330) 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
SCGEARVTFSMDAFVRILQPERYDLWKRGQ
Ligand information
Ligand IDYC8
InChIInChI=1S/C16H16N2O3/c19-15(8-4-7-12-5-2-1-3-6-12)18-14-11-17-10-9-13(14)16(20)21/h1-3,5-6,9-11H,4,7-8H2,(H,18,19)(H,20,21)
InChIKeyFLWYUGQMDDTDDS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCC(=O)Nc2cnccc2C(=O)O
CACTVS 3.385OC(=O)c1ccncc1NC(=O)CCCc2ccccc2
FormulaC16 H16 N2 O3
Name3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid
ChEMBLCHEMBL3774845
DrugBank
ZINC
PDB chain5fp7 Chain A Residue 1344 [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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PDB5fp7 Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 2. Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L75 H90 Y136 D139 F189 H192 K210 W212 K245 H280
Binding residue
(residue number reindexed from 1)		L65 H80 Y126 D129 F179 H182 K200 W202 K235 H270
Annotation score1
Binding affinityBindingDB: IC50=251nM
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:5fp7, PDBe:5fp7, PDBj:5fp7
PDBsum5fp7
PubMed26771203
UniProtQ6B0I6|KDM4D_HUMAN Lysine-specific demethylase 4D (Gene Name=KDM4D)

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