Structure of PDB 6h0y Chain A Binding Site BS02

Receptor Information

>6h0y Chain A (length=330) Species: 9606 (Homo sapiens)

AQNPNCNIMIFHPTKEEFNDFDKYIAYMESQGAHRAGLAKIIPPKEWKAR
ETYDNISEILIATPLQQVASGRAGVFTQYHKKKKAMTVGEYRHLANSKKY
QTPPHQNFEDLERKYWKNRIYNSPIYGADISGSLFDENTKQWNLGHLGTI
QDLLEKECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHLGEPK
TWYVVPPEHGQRLERLARELFPGSSRGCGAFLRHKVALISPTVLKENGIP
FNRITQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMASQC
SCGEARVTFSMDAFVRILQPERYDLWKRGQ

Ligand information

• Ligand ID: FHZ
• InChI: InChI=1S/C11H14N6O2/c1-19-8-4-2-7(3-5-8)6-9(11(18)13-12)10-14-16-17-15-10/h2-5,9H,6,12H2,1H3,(H,13,18)(H,14,15,16,17)/t9-/m1/s1
• InChIKey: OKIHHJXQEJHBAW-SECBINFHSA-N
• SMILES:
  CACTVS 3.385: COc1ccc(C[C@@H](C(=O)NN)c2n[nH]nn2)cc1
  OpenEye OEToolkits 2.0.6: COc1ccc(cc1)CC(c2n[nH]nn2)C(=O)NN
  CACTVS 3.385: COc1ccc(C[CH](C(=O)NN)c2n[nH]nn2)cc1
  OpenEye OEToolkits 2.0.6: COc1ccc(cc1)C[C@H](c2n[nH]nn2)C(=O)NN
• Formula: C11 H14 N6 O2
• Name: (2~{R})-3-(4-methoxyphenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide
• PDB chain: 6h0y Chain A Residue 414

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6h0y Crystal Structure of KDM4D with tetrazolylhydrazide ligand NS022
• Resolution: 1.212 Å
• Binding residue (original residue number in PDB): Y136 F189 A190 H192 E194 K210 K245 H280
• Binding residue (residue number reindexed from 1): Y126 F179 A180 H182 E184 K200 K235 H270
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.14.11.66: [histone H3]-trimethyl-L-lysine(9) demethylase.

External links

• PDB: RCSB:6h0y, PDBe:6h0y, PDBj:6h0y
• PDBsum: 6h0y
• UniProt: Q6B0I6|KDM4D_HUMAN Lysine-specific demethylase 4D (Gene Name=KDM4D)