Structure of PDB 5a7s Chain B Binding Site BS03

Receptor Information
>5a7s Chain B (length=351) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEW
KPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANS
DKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRL
RTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFG
EPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKY
GIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQA
VLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEF
L
Ligand information
Ligand IDS2X
InChIInChI=1S/C14H12N2O4/c1-8(17)16-10-2-3-13(18)11(7-10)12-6-9(14(19)20)4-5-15-12/h2-7,18H,1H3,(H,16,17)(H,19,20)
InChIKeyKWHVUGFDWSYWJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=O)O)O
CACTVS 3.385CC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O
FormulaC14 H12 N2 O4
Name2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
ChEMBLCHEMBL3774598
DrugBank
ZINCZINC000263620680
PDB chain5a7s Chain B Residue 1365 [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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PDB5a7s Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y132 F185 H188 E190 K206 W208 K241 H276
Binding residue
(residue number reindexed from 1)		Y129 F182 H185 E187 K203 W205 K238 H273
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G170 Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1) G167 Y174 H185 E187 H273 S285
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:5a7s, PDBe:5a7s, PDBj:5a7s
PDBsum5a7s
PubMed26699912
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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