Structure of PDB 3hzl Chain A Binding Site BS02

Receptor Information

>3hzl Chain A (length=394) Species: 1932 (Streptomyces tendae)

TESYDVVVVGGGPVGLATAWQVAERGHRVLVLERHTFFNENGGTSGAERH
WRLQYTQEDLFRLTLETLPLWRALESRCERRLIHEIGSLWFGDTDVVTNE
GQISGTAAMMDKLSVRYEWLKATDIERRFGFRGLPRDYEGFLQPDGGTID
VRGTLAALFTLAQAAGATLRAGETVTELVPDADGVSVTTDRGTYRAGKVV
LACGPYTNDLLEPLGARLAYSVYEMAIAAYRQATPVTEAPFWFAFQQPTP
QDTNLFFGFGHNPWAPGEFVRCGPDFEVDPLDHPSAATGVADRRQMDRLS
GWLRDHLPTVDPDPVRTSTCLAVLPTDPERQFFLGTARDLMTHGEKLVVY
GAGWAFKFVPLFGRICADLAVEDSTAYDISRLAPQSALLEHHHH

Ligand information

• Ligand ID: 6PC
• InChI: InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
• InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1ccnc(c1)C(=O)O
  ACDLabs 10.04: O=C(O)c1ncccc1
  CACTVS 3.341: OC(=O)c1ccccn1
• Formula: C6 H5 N O2
• Name: PYRIDINE-2-CARBOXYLIC ACID;
  PICOLINIC ACID
• ChEMBL: CHEMBL72628
• DrugBank: DB05483
• ZINC: ZINC000000039905
• PDB chain: 3hzl Chain A Residue 399

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hzl Factors that affect oxygen activation and coupling of the two redox cycles in the aromatization reaction catalyzed by NikD, an unusual amino acid oxidase.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): R53 E101 F242 F258 W355
• Binding residue (residue number reindexed from 1): R52 E100 F241 F257 W354
• Annotation score: 1
• Binding affinity: MOAD: Kd=3000uM

Enzymatic activity

• Catalytic site (original residue number in PDB): S46 E49 R50 R53 E101 F258 R272 D276 R305 C321 W355 K358
• Catalytic site (residue number reindexed from 1): S45 E48 R49 R52 E100 F257 R271 D275 R304 C320 W354 K357

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008115 sarcosine oxidase activity
• GO:0016491 oxidoreductase activity
• GO:0050660 flavin adenine dinucleotide binding

External links

• PDB: RCSB:3hzl, PDBe:3hzl, PDBj:3hzl
• PDBsum: 3hzl
• PubMed: 19702312
• UniProt: Q9X9P9