Structure of PDB 1qw9 Chain A Binding Site BS01

Receptor Information

>1qw9 Chain A (length=497) Species: 1422 (Geobacillus stearothermophilus)

KATMIIEKDFKIAEIDKRIYGSFIEHLGRAVYGGIYEPGHPQADENGFRQ
DVIELVKELQVPIIRYPGGNFVSGYNWEDGVGPKEQRPRRLDLAWKSVET
NEIGLNEFMDWAKMVGAEVNMAVNLGTRGIDAARNLVEYCNHPSGSYYSD
LRIAHGYKEPHKIKTWCLGNAMDGPWQIGHKTAVEYGRIACEAAKVMKWV
DPTIELVVCGSSNRNMPTFAEWEATVLDHTYDHVDYISLHQYYGNRDNDT
ANYLALSLEMDDFIRSVVAIADYVKAKKRSKKTIHLSFDEWNVWYHSNEA
DKLIEPWTVAPPLLEDIYNFEDALLVGCMLITLMKHADRVKIACLAQLVN
VIAPIMTEKNGPAWKQTIYYPFMHASVYGRGVALHPVISSPKYDSKDFTD
VPYLESIAVYNEEKEEVTIFAVNRDMEDALLLECDVRSFEDYRVIEHIVL
EHDNVKQTNSAQSSPVVPHRNGDAQLSDRKVSATLPKLSWNVIRLGK

Ligand information

• Ligand ID: KHP
• InChI: InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1
• InChIKey: DUYYBTBDYZXISX-UKKRHICBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O
  CACTVS 3.341: OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@H]1O
  ACDLabs 10.04: [O-][N+](=O)c2ccc(OC1OC(C(O)C1O)CO)cc2
  OpenEye OEToolkits 1.5.0: c1cc(ccc1[N+](=O)[O-])OC2C(C(C(O2)CO)O)O
• Formula: C11 H13 N O7
• Name: 4-nitrophenyl alpha-L-arabinofuranoside;
  2-HYDROXYMETHYL-5-(4-NITRO-PHENOXY)-TETRAHYDRO-FURAN-3,4-DIOL;
  4-NITROPHENYL-ARA;
  4-nitrophenyl alpha-L-arabinoside;
  4-nitrophenyl L-arabinoside;
  4-nitrophenyl arabinoside
• DrugBank: DB03196
• ZINC: ZINC000006093332
• PDB chain: 1qw9 Chain A Residue 1750

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1qw9 Crystal structure and snapshots along the reaction pathway of a family 51 alpha-L-arabinofuranosidase
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): E29 G73 N74 N174 Y246 E294 Q351
• Binding residue (residue number reindexed from 1): E25 G69 N70 N170 Y242 E290 Q347
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): A175 E294
• Catalytic site (residue number reindexed from 1): A171 E290
• Enzyme Commision number: 3.2.1.55: non-reducing end alpha-L-arabinofuranosidase.

Gene Ontology

Molecular Function

• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0046556 alpha-L-arabinofuranosidase activity

Biological Process

• GO:0000272 polysaccharide catabolic process
• GO:0031222 arabinan catabolic process
• GO:0046373 L-arabinose metabolic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:1qw9, PDBe:1qw9, PDBj:1qw9
• PDBsum: 1qw9
• PubMed: 14517232
• UniProt: Q9XBQ3|IABF_GEOSE Intracellular exo-alpha-(1->5)-L-arabinofuranosidase (Gene Name=abfA)