Structure of PDB 3l67 Chain A Binding Site BS01

Receptor Information

>3l67 Chain A (length=358) Species: 303 (Pseudomonas putida)

ALFEPYTLKDVTLRNRIAIPPMSQYMAEDGMINDWHHVHLAGLARGGAGL
LVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIAH
AGRKASANRPWEGDDHIAADDTRGWETIAPSAIAFGAHLPKVPREMTLDD
IARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYGG
SFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIELA
RRFKAGGLDLLSVSVGFTIPDTNIPWGPAFMGPIAERVRREAKLPVTSAW
GFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTLP
APYAHWLE

Ligand information

• Ligand ID: BU3
• InChI: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
• InChIKey: OWBTYPJTUOEWEK-QWWZWVQMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@H]([C@@H](C)O)O
  CACTVS 3.341: C[C@@H](O)[C@@H](C)O
  ACDLabs 10.04: OC(C)C(O)C
  OpenEye OEToolkits 1.5.0: CC(C(C)O)O
  CACTVS 3.341: C[CH](O)[CH](C)O
• Formula: C4 H10 O2
• Name: (R,R)-2,3-BUTANEDIOL
• ZINC: ZINC000000901616
• PDB chain: 3l67 Chain A Residue 1508

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3l67 Cysteine as a modulator residue in the active site of xenobiotic reductase A: a structural, thermodynamic and kinetic study
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): H181 S266 W302
• Binding residue (residue number reindexed from 1): H179 S264 W300
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S25 H178 H181 Y183 R231 R240
• Catalytic site (residue number reindexed from 1): S23 H176 H179 Y181 R229 R238
• Enzyme Commision number: 1.6.99.1: NADPH dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003959 NADPH dehydrogenase activity
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity
• GO:0050661 NADP binding

External links

• PDB: RCSB:3l67, PDBe:3l67, PDBj:3l67
• PDBsum: 3l67
• PubMed: 20206186
• UniProt: Q3ZDM6