Structure of PDB 1w6f Chain A Binding Site BS01

Receptor Information

>1w6f Chain A (length=273) Species: 1772 (Mycolicibacterium smegmatis)

MDLGGYLTRIGLDGRPRPDLGTLHAIVAAHNRSIPFENLDPLLGIPVADL
SAEALFAKLVDRRRGGYCYEHNGLLGYVLEELGFEVERLSGRVVWMRADD
APLPAQTHNVLSVAVPGADGRYLVDVGFGGQTLTSPIRLEAGPVQQTRHE
PYRLTRHGDDHTLAAQVRGEWQPLYTFTTEPRPRIDLEVGSWYVSTHPGS
HFVTGLTVAVVTDDARYNLRGRNLAVHRSGATEHIRFDSAAQVLDAIVNR
FGIDLGDLAGRDVQARVAEVLDT

Ligand information

• Ligand ID: ISZ
• InChI: InChI=1S/C6H5N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4,7H/b9-7+
• InChIKey: QFLYISKABRUWCS-VQHVLOKHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: [H]/N=N/C(=O)c1ccncc1
  ACDLabs 10.04: O=C(N=[N@H])c1ccncc1
  CACTVS 3.341: N=NC(=O)c1ccncc1
  OpenEye OEToolkits 1.5.0: [H]N=NC(=O)c1ccncc1
• Formula: C6 H5 N3 O
• Name: 4-(DIAZENYLCARBONYL)PYRIDINE;
  ISONIAZID;
  TUBAZID;
  RIMITSID;
  ISONICOTINYLHYDRAZINE;
  LANIZID;
  NYDRAZID
• PDB chain: 1w6f Chain A Residue 1276

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1w6f Binding of the Anti-Tubercular Drug Isoniazid to the Arylamine N-Acetyltransferase Protein from Mycobacterium Smegmatis
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): F38 Y69 C70 Y71 T109 F130 F204
• Binding residue (residue number reindexed from 1): F36 Y67 C68 Y69 T107 F128 F202
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E39 R65 C70 H110 D127
• Catalytic site (residue number reindexed from 1): E37 R63 C68 H108 D125
• Enzyme Commision number: 2.3.1.5: arylamine N-acetyltransferase.

Gene Ontology

Molecular Function

• GO:0004060 arylamine N-acetyltransferase activity
• GO:0016407 acetyltransferase activity
• GO:0016746 acyltransferase activity

External links

• PDB: RCSB:1w6f, PDBe:1w6f, PDBj:1w6f
• PDBsum: 1w6f
• PubMed: 15722451
• UniProt: O86309|NAT_MYCSM Arylamine N-acetyltransferase (Gene Name=nat)