Structure of PDB 5f3i Chain B Binding Site BS02

Receptor Information

>5f3i Chain B (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRA
SYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYC
TPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTIL
DLVEVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHG
KRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGE
FMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRMVKISMD
VFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL

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

5f3i Chain B 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	5f3i 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	2.24 Å
Binding residue (original residue number in PDB)	C234 H240 C306 C308
Binding residue (residue number reindexed from 1)	C218 H224 C290 C292
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1)	Y161 H172 E174 H260 S272
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:5f3i, PDBe:5f3i, PDBj:5f3i
PDBsum	5f3i
PubMed	26741168
UniProt	O75164\|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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