Structure of PDB 6cg1 Chain C Binding Site BS02

Receptor Information

>6cg1 Chain C (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDD
IDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRY
FEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKE
SGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPP
EHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQE
AGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKISM
DVFVRKFQPERYKLWKAGKTVIDHTLPTPEAAEFL

Ligand information

Ligand ID

QC1

InChI

InChI=1S/C13H11FN2O2/c14-10-3-1-9(2-4-10)7-16-12-8-15-6-5-11(12)13(17)18/h1-6,8,16H,7H2,(H,17,18)

InChIKey

LEJXPLDUYCZSQX-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1CNc2cnccc2C(=O)O)F
ACDLabs 12.01	Fc1ccc(cc1)CNc2c(C(O)=O)ccnc2
CACTVS 3.385	OC(=O)c1ccncc1NCc2ccc(F)cc2

Formula

C13 H11 F N2 O2

Name

3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid

ChEMBL

DrugBank

ZINC

PDB chain

6cg1 Chain C Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	6cg1 Structure-based design and discovery of potent and selective KDM5 inhibitors.
Resolution	2.16 Å
Binding residue (original residue number in PDB)	Y132 A134 F185 H188 K206 W208 H276
Binding residue (residue number reindexed from 1)	Y119 A121 F172 H175 K193 W195 H263
Annotation score	1

Enzymatic activity

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:6cg1, PDBe:6cg1, PDBj:6cg1
PDBsum	6cg1
PubMed	29627262
UniProt	O75164\|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

[Back to BioLiP]