Structure of PDB 5kr7 Chain B Binding Site BS01

Receptor Information
>5kr7 Chain B (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPSCKIMTFRPSMEEFREFNKYLAYMESKGAHRAGLAKVIPPKEWKPRQ
CYDDIDNLLIPAPIQQMVTGQSGLFTQYNIQKKAMTVKEFRQLANSGKYC
TPRYLDYEDLERKYWKNLTFVAPIYGADINGSIYDEGVDEWNIARLNTVL
DVVEEECGISIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHFGEPKS
WYAIPPEHGKRLERLAQGFFPSSSQGCDAFLRHKMTLISPSVLKKYGIPF
DKITQEAGEFMITFPYGYHAGFNHGFNCAESTNFATVRWIDYGKVAKLCT
CRKDMVKISMDIFVRKFQPDRYQLWKQGKDIYTIDHTKP
Ligand information
Ligand IDFE2
InChIInChI=1S/Fe/q+2
InChIKeyCWYNVVGOOAEACU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Fe+2]
CACTVS 3.341[Fe++]
FormulaFe
NameFE (II) ION
ChEMBL
DrugBankDB14510
ZINC
PDB chain5kr7 Chain B Residue 401 [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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PDB5kr7 Identification of potent, selective KDM5 inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H190 E192 H278
Binding residue
(residue number reindexed from 1)		H181 E183 H269
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G172 Y179 H190 E192 H278 S290
Catalytic site (residue number reindexed from 1) G163 Y170 H181 E183 H269 S281
Enzyme Commision number 1.14.11.66: [histone H3]-trimethyl-L-lysine(9) demethylase.
External links
PDB RCSB:5kr7, PDBe:5kr7, PDBj:5kr7
PDBsum5kr7
PubMed27476424
UniProtQ9H3R0|KDM4C_HUMAN Lysine-specific demethylase 4C (Gene Name=KDM4C)

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