Structure of PDB 3njy Chain B Binding Site BS02

Receptor Information
>3njy Chain B (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRA
SYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYC
TPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTIL
DLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKS
WYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPF
DKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCS
CRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL
Ligand information
Ligand ID8XQ
InChIInChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
InChIKeyJGRPKOGHYBAVMW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccc(O)c2ncccc12
CACTVS 3.370OC(=O)c1ccc(O)c2ncccc12
OpenEye OEToolkits 1.7.0c1cc2c(ccc(c2nc1)O)C(=O)O
FormulaC10 H7 N O3
Name8-hydroxyquinoline-5-carboxylic acid
ChEMBLCHEMBL1230640
DrugBank
ZINCZINC000005933707
PDB chain3njy Chain B Residue 360 [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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PDB3njy Quantitative high-throughput screening identifies 8-hydroxyquinolines as cell-active histone demethylase inhibitors
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y132 Y177 F185 H188 E190 K206 W208 H276
Binding residue
(residue number reindexed from 1)		Y125 Y170 F178 H181 E183 K199 W201 H269
Annotation score1
Binding affinityBindingDB: IC50=1700nM,EC50=87000nM
Enzymatic activity
Catalytic site (original residue number in PDB) G170 Y177 H188 E190 H276 S288
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.
1.14.11.69: [histone H3]-trimethyl-L-lysine(36) demethylase.
External links
PDB RCSB:3njy, PDBe:3njy, PDBj:3njy
PDBsum3njy
PubMed21124847
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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