Structure of PDB 6etg Chain A Binding Site BS02

Receptor Information
>6etg Chain A (length=331) 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
SCGEARVTFSMDAFVRILQPERYDLWKRGQD
Ligand information
Ligand IDBWT
InChIInChI=1S/C8H8N6O/c9-10-8(15)6-3-1-5(2-4-6)7-11-13-14-12-7/h1-4H,9H2,(H,10,15)(H,11,12,13,14)/p+1
InChIKeyCCKNKILAFRZWPA-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385[NH3+]NC(=O)c1ccc(cc1)c2n[nH]nn2
OpenEye OEToolkits 2.0.6c1cc(ccc1c2n[nH]nn2)C(=O)N[NH3+]
FormulaC8 H9 N6 O
Name[[4-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium
ChEMBL
DrugBank
ZINC
PDB chain6etg Chain A Residue 415 [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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PDB6etg Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases.
Resolution1.279 Å
Binding residue
(original residue number in PDB)		Y136 T187 T188 F189 H192 E194 H280 N284
Binding residue
(residue number reindexed from 1)		Y126 T177 T178 F179 H182 E184 H270 N274
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.66,IC50=21.8uM
Enzymatic activity
Enzyme Commision number 1.14.11.66: [histone H3]-trimethyl-L-lysine(9) demethylase.
External links
PDB RCSB:6etg, PDBe:6etg, PDBj:6etg
PDBsum6etg
PubMed31475772
UniProtQ6B0I6|KDM4D_HUMAN Lysine-specific demethylase 4D (Gene Name=KDM4D)

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