Structure of PDB 5a7o Chain B Binding Site BS01

Receptor Information
>5a7o 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
CRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFE
Ligand information
Ligand ID7WH
InChIInChI=1S/C15H14N2O5/c1-22-8-14(19)17-10-2-3-13(18)11(7-10)12-6-9(15(20)21)4-5-16-12/h2-7,18H,8H2,1H3,(H,17,19)(H,20,21)
InChIKeyHHHINYOXTBYXCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COCC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=O)O)O
CACTVS 3.385COCC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O
FormulaC15 H14 N2 O5
Name2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
ChEMBLCHEMBL3775380
DrugBank
ZINCZINC000263620509
PDB chain5a7o Chain B Residue 1356 [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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PDB5a7o Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y132 Y177 F185 H188 E190 K206 W208 K241 H276
Binding residue
(residue number reindexed from 1)		Y125 Y170 F178 H181 E183 K199 W201 K234 H269
Annotation score1
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:5a7o, PDBe:5a7o, PDBj:5a7o
PDBsum5a7o
PubMed26699912
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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