Structure of PDB 4ura Chain B Binding Site BS02

Receptor Information
>4ura Chain B (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASY
DDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTP
RYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDL
VEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWY
SVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDK
VTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCR
KDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEF
Ligand information
Ligand IDLEL
InChIInChI=1S/C8H6N4O2/c13-8(14)5-1-2-9-6(3-5)7-4-10-12-11-7/h1-4H,(H,13,14)(H,10,11,12)
InChIKeyXGBRXPYFGYDEMS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c2ccnc(c1nnnc1)c2
OpenEye OEToolkits 1.7.6c1cnc(cc1C(=O)O)c2cn[nH]n2
CACTVS 3.385OC(=O)c1ccnc(c1)c2cn[nH]n2
FormulaC8 H6 N4 O2
Name2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid
ChEMBLCHEMBL3621851
DrugBank
ZINCZINC000230584273
PDB chain4ura Chain B Residue 4000 [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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PDB4ura Optimisation of a triazolopyridine based histone demethylase inhibitor yields a potent and selective KDM2A (FBXL11) inhibitor.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		Y132 Y177 F185 H188 K206 W208 K241
Binding residue
(residue number reindexed from 1)		Y123 Y168 F176 H179 K197 W199 K232
Annotation score1
Binding affinityMOAD: ic50=0.00000316uM
Enzymatic activity
Catalytic site (original residue number in PDB) G170 Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1) G161 Y168 H179 E181 H267 S279
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:4ura, PDBe:4ura, PDBj:4ura
PDBsum4ura
PubMed26682034
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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