Structure of PDB 3oft Chain B Binding Site BS02

Receptor Information

>3oft Chain B (length=393) Species: 279238 (Novosphingobium aromaticivorans DSM 12444)

MIPAHVPADRVVDFDIFNPPGVEQDYFAAWKTLLDGPGLVWSTANGGHWI
AARGDVVRELWGDAERLSSQCLAVTPGLGKVMQFIPLQQDGAEHKAFRTP
VMKGLASRFVVALEPKVQAVARKLMESLRPRGSCDFVSDFAEILPLNIFL
TLIDVPLEDRPRLRQLGVQLTRSMTVEQLKQAADDYLWPFIEKRMAQPGD
DLFSRILSEPVGGRPWTVDEARRMCRNLLFGGLDTVAAMIGMVALHLARH
PEDQRLLRERPDLIPAAADELMRRYPTVAVSRNAVADVDADGVTIRKGDL
VYLPSVLHNLDPASFEAPEEVRFDRGLAPIRHTTMGVGAHRCVGAGLARM
EVIVFLREWLGGMPEFALAPDKAVTMKGGNVGACTALPLVWRA

Ligand information

• Ligand ID: HX2
• InChI: InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1
• InChIKey: OHMBHFSEKCCCBW-PHDIDXHHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C[C@H](CC[C@@H](C)O)O
  CACTVS 3.370: C[C@@H](O)CC[C@@H](C)O
  ACDLabs 12.01: OC(C)CCC(O)C
  OpenEye OEToolkits 1.7.0: CC(CCC(C)O)O
  CACTVS 3.370: C[CH](O)CC[CH](C)O
• Formula: C6 H14 O2
• Name: (2R,5R)-hexane-2,5-diol
• ZINC: ZINC000000388716
• PDB chain: 3oft Chain B Residue 397

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3oft Structural Analysis of CYP101C1 from Novosphingobium aromaticivorans DSM12444.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): V281 A282 V283 N383
• Binding residue (residue number reindexed from 1): V278 A279 V280 N380
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R172 G234 D237 T238 V239 C345 V346 G347 E354 V384
• Catalytic site (residue number reindexed from 1): R172 G231 D234 T235 V236 C342 V343 G344 E351 V381

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0005506 iron ion binding
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0020037 heme binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3oft, PDBe:3oft, PDBj:3oft
• PDBsum: 3oft
• PubMed: 21154803
• UniProt: Q2G637