Structure of PDB 6mev Chain G Binding Site BS03

Receptor Information

>6mev Chain G (length=335) Species: 9606 (Homo sapiens)

MNHKSKKRIREAKRSARPELKDSLDWTRHNYYESFSLSPAAVADNVERAD
ALQLSVEEFVERYERPYKPVVLLNAQEGWSAQEKWTLERLKRKYRNQKFK
CGEDNDGYSVKMKMKYYIEYMESTRDDSPLYIFDSSYGEHPKRRKLLEDY
KVPKFFTDDLFQYAGEKRRPPYRWFVMGPPRSGTGIHIDPLGTSAWNALV
QGHKRWCLFPTSTPRELIKVTRDEGGNQQDEAITWFNVIYPRTQLPTWPP
EFKPLEILQKPGETVFVPGGWWHVVLNLDTTIAITQNFASSTNFPVVWHK
TVRGRPKLSRKWYRILKQEHPELAVLADSVDLQES

Ligand information

• Ligand ID: NMM
• InChI: InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
• InChIKey: NTNWOCRCBQPEKQ-YFKPBYRVSA-N
• SMILES:
  CACTVS 3.341: CNC(=N)NCCC[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: [H]N=C(NC)NCCCC(C(=O)O)N
  ACDLabs 10.04: O=C(O)C(N)CCCNC(=[N@H])NC
  OpenEye OEToolkits 1.5.0: [H]/N=C(/NC)\NCCC[C@@H](C(=O)O)N
  CACTVS 3.341: CNC(=N)NCCC[CH](N)C(O)=O
• Formula: C7 H16 N4 O2
• Name: (2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic acid;
  L-NMMA
• ChEMBL: CHEMBL256147
• DrugBank: DB11815
• ZINC: ZINC000001529776
• PDB chain: 6mev Chain G Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6mev JMJD6 cleaves MePCE to release positive transcription elongation factor b (P-TEFb) in higher eukaryotes.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): H187 D189
• Binding residue (residue number reindexed from 1): H187 D189
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.14.11.-

External links

• PDB: RCSB:6mev, PDBe:6mev, PDBj:6mev
• PDBsum: 6mev
• PubMed: 32048991
• UniProt: Q6NYC1|JMJD6_HUMAN Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (Gene Name=JMJD6)