Structure of PDB 6ful Chain A Binding Site BS01

Receptor Information
>6ful Chain A (length=478) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVSIYPSSAEVLKACRNLSNSSILLDKCPPPRPPSSPYPPLPKDKLNPPT
PSIYLENKRDAFFPPLHQFCTNPNNPVTVIRGLAGALKLDLGLFSTKTLV
EANNEHMVEVRTQLLQPADENWDPTGTKKIWHCESNRSHTTIAKYAQYQA
SSFQESLREEPFKTIKFGTNIDLSDDKKWKLQLHELTKLPAFVRVVSAGN
LLSHVGHTILGMNTVQLYMKVPGSRTPGHQENNNFCSVNINIGPGDCEWF
VVPEGYWGVLNDFCEKNNLNFLMGSWWPNLEDLYEANVPVYRFIQRPGDL
VWINAGTVHWVQAIGWCNNIAWNVGPLTACQYKLAVERYEWNKLQSVKSI
VPMVHLSWNMARNIKVSDPKLFEMIKYCLLRTLKQCQTLREALIAAGKEI
IWHGRTKEEPAHYCSICEVEVFDLLFVTNESNSRKTYIVHCQDCARKTSG
NLENFVVLEQYKMEDLMQVYDQFTLAPP
Ligand information
Ligand IDE7Z
InChIInChI=1S/C7H7NO4/c1-8-3-6(10)5(9)2-4(8)7(11)12/h2-3,10H,1H3,(H,11,12)
InChIKeyXWHROGRDGWNCHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C=C(O)C(=O)C=C1C(O)=O
OpenEye OEToolkits 2.0.6CN1C=C(C(=O)C=C1C(=O)O)O
FormulaC7 H7 N O4
Name1-methyl-5-oxidanyl-4-oxidanylidene-pyridine-2-carboxylic acid
ChEMBLCHEMBL177366
DrugBank
ZINC
PDB chain6ful Chain A Residue 1501 [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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PDB6ful In Silico Identification of JMJD3 Demethylase Inhibitors.
Resolution1.649 Å
Binding residue
(original residue number in PDB)		Y1135 K1137 T1143 H1146 N1156 H1226 V1228
Binding residue
(residue number reindexed from 1)		Y218 K220 T226 H229 N239 H309 V311
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.92,IC50=12uM
Enzymatic activity
Enzyme Commision number 1.14.11.68: [histone H3]-trimethyl-L-lysine(27) demethylase.
External links
PDB RCSB:6ful, PDBe:6ful, PDBj:6ful
PDBsum6ful
PubMed30226987
UniProtO15550|KDM6A_HUMAN Lysine-specific demethylase 6A (Gene Name=KDM6A)

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