Structure of PDB 1up2 Chain A Binding Site BS01

Receptor Information

>1up2 Chain A (length=293) Species: 83332 (Mycobacterium tuberculosis H37Rv)

ANPLAGKPFYVDPASAAMVAARNANPPNAELTSVANTPQSYWLDQAFPPA
TVGGTVARYTGAAQAAGAMPVLTLYGIPHRDCGSYASGGFATGTDYRGWI
DAVASGLGSSPATIIVEPDALAMADCLSPDQRQERFDLVRYAVDTLTRDP
AAAVYVDAGHSRWLSAEAMAARLNDVGVGRARGFSLNVSNFYTTDEEIGY
GEAISGLTNGSHYVIDTSRNGAGPAPDAPLNWCNPSGRALGAPPTTATAG
AHADAYLWIKRPGESDGTCGRGEPQAGRFVSQYAIDLAHNAGQ

Ligand information

• Ligand ID: IFM
• InChI: InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
• InChIKey: QPYJXFZUIJOGNX-HSUXUTPPSA-N
• SMILES:
  CACTVS 3.341: OC[CH]1CNC[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C1[C@@H]([C@H]([C@@H](CN1)O)O)CO
  ACDLabs 10.04: OC1C(CO)CNCC1O
  CACTVS 3.341: OC[C@H]1CNC[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: C1C(C(C(CN1)O)O)CO
• Formula: C6 H13 N O3
• Name: 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE;
  Afegostat;
  isofagomine;
  (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL
• ChEMBL: CHEMBL206468
• DrugBank: DB04545
• ZINC: ZINC000003813668
• PDB chain: 1up2 Chain A Residue 381

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1up2 Mycobacterium Tuberculosis Strains Possess Functional Cellulases.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): H247 W250 W319
• Binding residue (residue number reindexed from 1): H160 W163 W232
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y162 R167 D168 S174 D206 D353
• Catalytic site (residue number reindexed from 1): Y75 R80 D81 S87 D119 D266
• Enzyme Commision number: 3.2.1.-

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds

Biological Process

• GO:0030245 cellulose catabolic process

External links

• PDB: RCSB:1up2, PDBe:1up2, PDBj:1up2
• PDBsum: 1up2
• PubMed: 15824123
• UniProt: Q79G13