Structure of PDB 1xr3 Chain B Binding Site BS02

Receptor Information

>1xr3 Chain B (length=254) Species: 1902 (Streptomyces coelicolor)

MATQDSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTLKEL
REAGVEADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRPGGGATA
ELADELWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTGGKQG
VVHAAPYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAASVRE
VSTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQALNVCGG
LGNY

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: 1xr3 Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xr3 Structural analysis of actinorhodin polyketide ketoreductase: cofactor binding and substrate specificity.
• Resolution: 2.71 Å
• Binding residue (original residue number in PDB): S144 T145 V151 G188
• Binding residue (residue number reindexed from 1): S144 T145 V151 G188
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G17 N114 S144 Y157 K161
• Catalytic site (residue number reindexed from 1): G17 N114 S144 Y157 K161
• Enzyme Commision number: 1.3.1.-

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

Biological Process

• GO:0008202 steroid metabolic process
• GO:0017000 antibiotic biosynthetic process

External links

• PDB: RCSB:1xr3, PDBe:1xr3, PDBj:1xr3
• PDBsum: 1xr3
• PubMed: 15544323
• UniProt: P16544|ACT3_STRCO Putative ketoacyl reductase (Gene Name=actIII)