Structure of PDB 5kr7 Chain B Binding Site BS02

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 IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain5kr7 Chain B Residue 402 [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)		C236 H242 C308 C310
Binding residue
(residue number reindexed from 1)		C227 H233 C299 C301
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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