Structure of PDB 6ets Chain A Binding Site BS02

Receptor Information
>6ets Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQNPNCNIMIFHPTKEEFNDFDKYIAYMESQGAHRAGLAKIIPPKEWKAR
ETYDNISEILIATPLQQVASGRAGVFTQYHKKKKAMTVGEYRHLANSKKY
QTPPHQNFEDLERKYWKNRIYNSPIYGADISGSLFDENTKQWNLGHLGTI
QDLLEKECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHLGEPK
TWYVVPPEHGQRLERLARELFPGSSRGCGAFLRHKVALISPTVLKENGIP
FNRITQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMASQC
SCGEARVTFSMDAFVRILQPERYDLWKRGQ
Ligand information
Ligand IDI1L
InChIInChI=1S/C3H6N6O/c4-5-3(10)1-2-6-8-9-7-2/h1,4H2,(H,5,10)(H,6,7,8,9)/p+1
InChIKeyTWKUAKLZOIABHJ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C(c1n[nH]nn1)C(=O)N[NH3+]
CACTVS 3.385[NH3+]NC(=O)Cc1n[nH]nn1
FormulaC3 H7 N6 O
Name[2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoylamino]azanium
ChEMBL
DrugBank
ZINC
PDB chain6ets Chain A Residue 416 [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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PDB6ets Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases.
Resolution1.333 Å
Binding residue
(original residue number in PDB)		Y136 F189 H192 E194 S200 H280
Binding residue
(residue number reindexed from 1)		Y126 F179 H182 E184 S190 H270
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.64,Kd=2.3uM
Enzymatic activity
Enzyme Commision number 1.14.11.66: [histone H3]-trimethyl-L-lysine(9) demethylase.
External links
PDB RCSB:6ets, PDBe:6ets, PDBj:6ets
PDBsum6ets
PubMed31475772
UniProtQ6B0I6|KDM4D_HUMAN Lysine-specific demethylase 4D (Gene Name=KDM4D)

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