Structure of PDB 5f2s Chain D Binding Site BS02

Receptor Information

>5f2s Chain D (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKP
RASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDK
YCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRT
ILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEP
KSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGI
PFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVL
CSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL

Ligand information

Ligand ID

InChI

InChI=1S/Zn/q+2

InChIKey

PTFCDOFLOPIGGS-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[Zn++]
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Zn+2]

Formula

Name

ZINC ION

PDB chain

5f2s Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5f2s 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
Resolution	2.08 Å
Binding residue (original residue number in PDB)	C234 H240 C306
Binding residue (residue number reindexed from 1)	C229 H235 C301
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	G170 Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1)	G165 Y172 H183 E185 H271 S283
Enzyme Commision number	1.14.11.66: [histone H3]-trimethyl-L-lysine(9) demethylase. 1.14.11.69: [histone H3]-trimethyl-L-lysine(36) demethylase.

External links

PDB	RCSB:5f2s, PDBe:5f2s, PDBj:5f2s
PDBsum	5f2s
PubMed	26741168
UniProt	O75164\|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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