Structure of PDB 5f37 Chain A Binding Site BS02

Receptor Information

>5f37 Chain A (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWK
PRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSD
KYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLR
TILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGE
PKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYG
IPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAV
LCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL

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

5f37 Chain A 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	5f37 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	2.22 Å
Binding residue (original residue number in PDB)	C234 H240 C306
Binding residue (residue number reindexed from 1)	C230 H236 C302
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)	G166 Y173 H184 E186 H272 S284
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:5f37, PDBe:5f37, PDBj:5f37
PDBsum	5f37
PubMed	26741168
UniProt	O75164\|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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