Structure of PDB 4ura Chain A Binding Site BS02

Receptor Information

>4ura Chain A (length=349) Species: 9606 (Homo sapiens)

ESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEW
KPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANS
DKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRL
RTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFG
EPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKY
GIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQA
VLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAE

Ligand information

• Ligand ID: LEL
• InChI: InChI=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)
• InChIKey: XGBRXPYFGYDEMS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)c2ccnc(c1nnnc1)c2
  OpenEye OEToolkits 1.7.6: c1cnc(cc1C(=O)O)c2cn[nH]n2
  CACTVS 3.385: OC(=O)c1ccnc(c1)c2cn[nH]n2
• Formula: C8 H6 N4 O2
• Name: 2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid
• ChEMBL: CHEMBL3621851
• ZINC: ZINC000230584273
• PDB chain: 4ura Chain A Residue 4000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ura Optimisation of a triazolopyridine based histone demethylase inhibitor yields a potent and selective KDM2A (FBXL11) inhibitor.
• Resolution: 2.23 Å
• Binding residue (original residue number in PDB): Y132 Y177 F185 H188 K206 K241
• Binding residue (residue number reindexed from 1): Y129 Y174 F182 H185 K203 K238
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.00000316uM
  PDBbind-CN: -logKd/Ki=5.50,IC50=3.16uM

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:4ura, PDBe:4ura, PDBj:4ura
• PDBsum: 4ura
• PubMed: 26682034
• UniProt: O75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)