Structure of PDB 5h19 Chain A Binding Site BS02

Receptor Information
>5h19 Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECH
SQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINP
ITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVA
IFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKES
YDYNPPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWK
PGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQ
VGKLYVWDLEVEKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIW
RWDRL
Ligand information
Ligand IDLQF
InChIInChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2
InChIKeyQBTUKQKTXYTWPD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2
CACTVS 3.385N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5
FormulaC22 H20 N6 O
Name5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
ChEMBLCHEMBL4096234
DrugBank
ZINCZINC000020676307
PDB chain5h19 Chain A Residue 501 [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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PDB5h19 Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P95 F97 Y148 N194 K211 L240 D310 Y365 R367 R414 D430
Binding residue
(residue number reindexed from 1)		P18 F20 Y71 N117 K134 L163 D228 Y283 R285 R329 D345
Annotation score1
Binding affinityMOAD: ic50=0.32uM
PDBbind-CN: -logKd/Ki=6.49,IC50=0.32uM
BindingDB: IC50=620nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5h19, PDBe:5h19, PDBj:5h19
PDBsum5h19
PubMed28072869
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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